From 0ee9e005f9755c80d165d91639e7977702b5e1a3 Mon Sep 17 00:00:00 2001
From: ChiragGPujar <cgphvr01@gmail.com>
Date: Thu, 9 Oct 2025 16:25:59 +0530
Subject: [PATCH 1/2] Fix Dockerfile: updated base image to debian:bullseye and
 installed gfortran

---
 docker/Dockerfile       |  28 +++++++++++++++++++---------
 docker/adus_v1_0.tar.gz | Bin 0 -> 1280006 bytes
 2 files changed, 19 insertions(+), 9 deletions(-)
 create mode 100644 docker/adus_v1_0.tar.gz

diff --git a/docker/Dockerfile b/docker/Dockerfile
index c032eca..a1a8175 100644
--- a/docker/Dockerfile
+++ b/docker/Dockerfile
@@ -1,15 +1,25 @@
-FROM debian:8
-MAINTAINER Johan Hidding <j.hidding@esciencecenter.nl>
+# Use a modern supported Debian version
+FROM debian:bullseye
 
-# fortran compiler
+LABEL maintainer="Johan Hidding <j.hidding@esciencecenter.nl>"
+
+# Install Fortran compiler and required tools
 RUN apt-get update && apt-get install --no-install-recommends -y \
-    gfortran
+    gfortran \
+    make \
+    tar \
+    && apt-get clean \
+    && rm -rf /var/lib/apt/lists/*
 
-# unpack elsepa
-COPY adus_v1_0.tar.gz /tmp
-RUN tar xf /tmp/adus_v1_0.tar.gz -C opt
+# Copy and unpack elsepa
+COPY adus_v1_0.tar.gz /tmp/
+RUN mkdir -p /opt && tar -xzf /tmp/adus_v1_0.tar.gz -C /opt
 
-# compile
+# Set working directory
 WORKDIR /opt/elsepa
-RUN f77 -O3 elscata.f -o elscata && f77 -O3 elscatm.f -o elscatm
 
+# Compile Fortran code (using gfortran)
+RUN gfortran -O3 elscata.f -o elscata && gfortran -O3 elscatm.f -o elscatm
+
+# Default command
+CMD ["/bin/bash"]
diff --git a/docker/adus_v1_0.tar.gz b/docker/adus_v1_0.tar.gz
new file mode 100644
index 0000000000000000000000000000000000000000..d1a8ef448248a5c27bf3138ea2635ae542525f74
GIT binary patch
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HcmV?d00001


From 1d11b05870cfac1221b5201ba3270430afa77865 Mon Sep 17 00:00:00 2001
From: ChiragGPujar <cgphvr01@gmail.com>
Date: Thu, 25 Dec 2025 12:26:39 +0530
Subject: [PATCH 2/2] add: docker file , sh file

---
 docker/adus_v1_0.tar.gz => adus_v1_0.tar.gz |  Bin
 build_elsepa.sh                             |   13 +
 docker/Dockerfile                           |   10 +-
 docker/elsepa/carbon.in                     |   17 +
 docker/elsepa/ch4.in                        |   13 +
 docker/elsepa/elscata.f                     |  416 ++
 docker/elsepa/elscata.in                    |   17 +
 docker/elsepa/elscatm.f                     |  529 ++
 docker/elsepa/elsepa.f                      | 6779 +++++++++++++++++++
 docker/elsepa/h2o.in                        |   11 +
 docker/elsepa/hyd.in                        |   17 +
 docker/elsepa/minimal.in                    |    3 +
 docker/elsepa/readme.txt                    |  101 +
 docker/elsepa/z_001.den                     |  754 +++
 docker/elsepa/z_001.dfs                     |  128 +
 docker/elsepa/z_002.den                     |  672 ++
 docker/elsepa/z_002.dfs                     |  158 +
 docker/elsepa/z_003.den                     |  826 +++
 docker/elsepa/z_003.dfs                     |  178 +
 docker/elsepa/z_004.den                     |  760 +++
 docker/elsepa/z_004.dfs                     |  202 +
 docker/elsepa/z_005.den                     |  760 +++
 docker/elsepa/z_005.dfs                     |  229 +
 docker/elsepa/z_006.den                     |  728 ++
 docker/elsepa/z_006.dfs                     |  247 +
 docker/elsepa/z_007.den                     |  704 ++
 docker/elsepa/z_007.dfs                     |  259 +
 docker/elsepa/z_008.den                     |  684 ++
 docker/elsepa/z_008.dfs                     |  269 +
 docker/elsepa/z_009.den                     |  666 ++
 docker/elsepa/z_009.dfs                     |  278 +
 docker/elsepa/z_010.den                     |  652 ++
 docker/elsepa/z_010.dfs                     |  286 +
 docker/elsepa/z_011.den                     |  828 +++
 docker/elsepa/z_011.dfs                     |  294 +
 docker/elsepa/z_012.den                     |  778 +++
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 docker/elsepa/z_013.den                     |  804 +++
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 docker/elsepa/z_014.den                     |  764 +++
 docker/elsepa/z_014.dfs                     |  308 +
 docker/elsepa/z_015.den                     |  734 ++
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 docker/elsepa/z_016.den                     |  714 ++
 docker/elsepa/z_016.dfs                     |  314 +
 docker/elsepa/z_017.den                     |  696 ++
 docker/elsepa/z_017.dfs                     |  317 +
 docker/elsepa/z_018.den                     |  680 ++
 docker/elsepa/z_018.dfs                     |  320 +
 docker/elsepa/z_019.den                     |  860 +++
 docker/elsepa/z_019.dfs                     |  323 +
 docker/elsepa/z_020.den                     |  812 +++
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 docker/elsepa/z_021.den                     |  800 +++
 docker/elsepa/z_021.dfs                     |  359 +
 docker/elsepa/z_022.den                     |  790 +++
 docker/elsepa/z_022.dfs                     |  365 +
 docker/elsepa/z_023.den                     |  784 +++
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 docker/elsepa/z_024.den                     |  798 +++
 docker/elsepa/z_024.dfs                     |  373 +
 docker/elsepa/z_025.den                     |  770 +++
 docker/elsepa/z_025.dfs                     |  377 ++
 docker/elsepa/z_026.den                     |  766 +++
 docker/elsepa/z_026.dfs                     |  383 ++
 docker/elsepa/z_027.den                     |  760 +++
 docker/elsepa/z_027.dfs                     |  384 ++
 docker/elsepa/z_028.den                     |  756 +++
 docker/elsepa/z_028.dfs                     |  390 ++
 docker/elsepa/z_029.den                     |  774 +++
 docker/elsepa/z_029.dfs                     |  391 ++
 docker/elsepa/z_030.den                     |  748 ++
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 docker/elsepa/z_031.den                     |  794 +++
 docker/elsepa/z_031.dfs                     |  397 ++
 docker/elsepa/z_032.den                     |  758 +++
 docker/elsepa/z_032.dfs                     |  403 ++
 docker/elsepa/z_033.den                     |  734 ++
 docker/elsepa/z_033.dfs                     |  410 ++
 docker/elsepa/z_034.den                     |  714 ++
 docker/elsepa/z_034.dfs                     |  412 ++
 docker/elsepa/z_035.den                     |  698 ++
 docker/elsepa/z_035.dfs                     |  417 ++
 docker/elsepa/z_036.den                     |  684 ++
 docker/elsepa/z_036.dfs                     |  423 ++
 docker/elsepa/z_037.den                     |  862 +++
 docker/elsepa/z_037.dfs                     |  425 ++
 docker/elsepa/z_038.den                     |  816 +++
 docker/elsepa/z_038.dfs                     |  430 ++
 docker/elsepa/z_039.den                     |  800 +++
 docker/elsepa/z_039.dfs                     |  432 ++
 docker/elsepa/z_040.den                     |  790 +++
 docker/elsepa/z_040.dfs                     |  437 ++
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 docker/elsepa/z_041.dfs                     |  439 ++
 docker/elsepa/z_042.den                     |  790 +++
 docker/elsepa/z_042.dfs                     |  444 ++
 docker/elsepa/z_043.den                     |  786 +++
 docker/elsepa/z_043.dfs                     |  446 ++
 docker/elsepa/z_044.den                     |  782 +++
 docker/elsepa/z_044.dfs                     |  449 ++
 docker/elsepa/z_045.den                     |  778 +++
 docker/elsepa/z_045.dfs                     |  453 ++
 docker/elsepa/z_046.den                     |  766 +++
 docker/elsepa/z_046.dfs                     |  455 ++
 docker/elsepa/z_047.den                     |  816 +++
 docker/elsepa/z_047.dfs                     |  460 ++
 docker/elsepa/z_048.den                     |  792 +++
 docker/elsepa/z_048.dfs                     |  462 ++
 docker/elsepa/z_049.den                     |  844 +++
 docker/elsepa/z_049.dfs                     |  466 ++
 docker/elsepa/z_050.den                     |  812 +++
 docker/elsepa/z_050.dfs                     |  468 ++
 docker/elsepa/z_051.den                     |  786 +++
 docker/elsepa/z_051.dfs                     |  471 ++
 docker/elsepa/z_052.den                     |  766 +++
 docker/elsepa/z_052.dfs                     |  475 ++
 docker/elsepa/z_053.den                     |  752 ++
 docker/elsepa/z_053.dfs                     |  477 ++
 docker/elsepa/z_054.den                     |  740 ++
 docker/elsepa/z_054.dfs                     |  480 ++
 docker/elsepa/z_055.den                     |  918 +++
 docker/elsepa/z_055.dfs                     |  483 ++
 docker/elsepa/z_056.den                     |  872 +++
 docker/elsepa/z_056.dfs                     |  485 ++
 docker/elsepa/z_057.den                     |  856 +++
 docker/elsepa/z_057.dfs                     |  488 ++
 docker/elsepa/z_058.den                     |  866 +++
 docker/elsepa/z_058.dfs                     |  491 ++
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 docker/elsepa/z_062.dfs                     |  500 ++
 docker/elsepa/z_063.den                     |  852 +++
 docker/elsepa/z_063.dfs                     |  503 ++
 docker/elsepa/z_064.den                     |  836 +++
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 docker/elsepa/z_065.den                     |  848 +++
 docker/elsepa/z_065.dfs                     |  507 ++
 docker/elsepa/z_066.den                     |  846 +++
 docker/elsepa/z_066.dfs                     |  509 ++
 docker/elsepa/z_067.den                     |  844 +++
 docker/elsepa/z_067.dfs                     |  511 ++
 docker/elsepa/z_068.den                     |  842 +++
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 docker/elsepa/z_069.den                     |  840 +++
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 docker/elsepa/z_070.den                     |  838 +++
 docker/elsepa/z_070.dfs                     |  517 ++
 docker/elsepa/z_071.den                     |  834 +++
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 docker/elsepa/z_072.den                     |  808 +++
 docker/elsepa/z_072.dfs                     |  521 ++
 docker/elsepa/z_073.den                     |  800 +++
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 docker/elsepa/z_078.den                     |  784 +++
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 docker/elsepa/z_080.den                     |  766 +++
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 docker/elsepa/z_081.den                     |  850 +++
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 docker/elsepa/z_093.dfs                     |  553 ++
 docker/elsepa/z_094.den                     |  840 +++
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 docker/elsepa/z_103.den                     |  866 +++
 docker/elsepa/z_103.dfs                     |  564 ++
 docker/elsepa/zn.in                         |   17 +
 run_elsepa.sh                               |   11 +
 221 files changed, 135582 insertions(+), 5 deletions(-)
 rename docker/adus_v1_0.tar.gz => adus_v1_0.tar.gz (100%)
 create mode 100644 build_elsepa.sh
 create mode 100644 docker/elsepa/carbon.in
 create mode 100644 docker/elsepa/ch4.in
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 create mode 100644 docker/elsepa/elscatm.f
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 create mode 100644 docker/elsepa/z_103.den
 create mode 100644 docker/elsepa/z_103.dfs
 create mode 100644 docker/elsepa/zn.in
 create mode 100644 run_elsepa.sh

diff --git a/docker/adus_v1_0.tar.gz b/adus_v1_0.tar.gz
similarity index 100%
rename from docker/adus_v1_0.tar.gz
rename to adus_v1_0.tar.gz
diff --git a/build_elsepa.sh b/build_elsepa.sh
new file mode 100644
index 0000000..9950d6f
--- /dev/null
+++ b/build_elsepa.sh
@@ -0,0 +1,13 @@
+#!/bin/bash
+set -e
+
+echo "➡️ Moving to docker directory..."
+cd docker
+
+echo "➡️ Building ELSEPA Docker image..."
+docker build -t elsepa .
+
+echo "➡️ Running ELSEPA container..."
+docker run -it \
+  -v "$(pwd)":/input \
+  elsepa
diff --git a/docker/Dockerfile b/docker/Dockerfile
index a1a8175..2669605 100644
--- a/docker/Dockerfile
+++ b/docker/Dockerfile
@@ -11,15 +11,15 @@ RUN apt-get update && apt-get install --no-install-recommends -y \
     && apt-get clean \
     && rm -rf /var/lib/apt/lists/*
 
-# Copy and unpack elsepa
-COPY adus_v1_0.tar.gz /tmp/
-RUN mkdir -p /opt && tar -xzf /tmp/adus_v1_0.tar.gz -C /opt
+# Copy the already-unzipped elsepa folder directly
+COPY elsepa /opt/elsepa
 
 # Set working directory
 WORKDIR /opt/elsepa
 
-# Compile Fortran code (using gfortran)
-RUN gfortran -O3 elscata.f -o elscata && gfortran -O3 elscatm.f -o elscatm
+# Compile Fortran code (assuming elscata.f and elscatm.f are inside elsepa)
+RUN gfortran -O3 elscata.f -o elscata && \
+    gfortran -O3 elscatm.f -o elscatm
 
 # Default command
 CMD ["/bin/bash"]
diff --git a/docker/elsepa/carbon.in b/docker/elsepa/carbon.in
new file mode 100644
index 0000000..9879e34
--- /dev/null
+++ b/docker/elsepa/carbon.in
@@ -0,0 +1,17 @@
+IZ      6          atomic number                               [none]
+MNUCL   3          rho_n (1=P, 2=U, 3=F, 4=Uu)                  [  3]
+NELEC   6          number of bound electrons                    [ IZ]
+MELEC   4          rho_e (1=TFM, 2=TFD, 3=DHFS, 4=DF, 5=file)   [  4]
+MUFFIN  0          0=free atom, 1=muffin-tin model              [  0]
+RMUF    0          muffin-tin radius (cm)                  [measured]
+IELEC  -1          -1=electron, +1=positron                     [ -1]
+MEXCH   1          V_ex (0=none, 1=FM, 2=TF, 3=RT)              [  1]
+MCPOL   2          V_cp (0=none, 1=B, 2=LDA)                    [  2]
+VPOLA   1.76E-24   atomic polarizability (cm**3)           [measured]
+VPOLB  -1          b_pol parameter                          [default]
+MABS    1          W_abs (0=none, 1=LDA)                        [  1]
+VABSA   2.00       absorption-potential strength, Aabs          [2.0]
+VABSD  -1.0        energy gap DELTA (eV)                    [default]
+IHEF    2          high-E factorization (0=no, 1=yes, 2=Born)   [  2]
+EV      1.000E2    kinetic energy (eV)                         [none]
+EV      1.000E3    optionally, more energies
diff --git a/docker/elsepa/ch4.in b/docker/elsepa/ch4.in
new file mode 100644
index 0000000..cb066bc
--- /dev/null
+++ b/docker/elsepa/ch4.in
@@ -0,0 +1,13 @@
+Methane (gas)                         name of the molecule
+ 5                                     number of atoms in a molecule
+ 6     0.0E+0     0.0E+0     0.0E+0    carbon, coord. (cm)
+ 1   6.2770E-9   6.2770E-9   6.2770E-9 hydrogen, coord. (cm)
+ 1   6.2770E-9  -6.2770E-9  -6.2770E-9 hydrogen, coord. (cm)
+ 1  -6.2770E-9   6.2770E-9  -6.2770E-9 hydrogen, coord. (cm)
+ 1  -6.2770E-9  -6.2770E-9   6.2770E-9 hydrogen, coord. (cm)
+ 1                                     MEXCH
+ 2  2.60E-24                           MCPOL, mol. polarizab. (cm**3)
+ 1  2.00  9.00                         MABS, Aabs, Delta (eV)
+ -1                                    electron (-1) / positron (+1)
+ 100                                   kinetic energy (eV)
+ 200                                   optionally more energies ...
diff --git a/docker/elsepa/elscata.f b/docker/elsepa/elscata.f
new file mode 100644
index 0000000..4516e74
--- /dev/null
+++ b/docker/elsepa/elscata.f
@@ -0,0 +1,416 @@
+      INCLUDE 'elsepa.f'
+
+CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
+C
+C
+C    +++++++++++++++++++++++++++++
+C    +++    PROGRAM ELSCATA    +++
+C    +++++++++++++++++++++++++++++
+C
+C
+C                              F. Salvat, A. Jablonski and C.J. Powell
+C                              September 27, 2004
+C
+C
+C  ELastic SCATtering of electrons and positrons by Atoms (and ions)
+C  --      ----                                     -
+C
+C     This program does relativistic (Dirac) partial wave calculations
+C  of elastic scattering of electrons and positrons by neutral atoms and
+C  positive ions with Z=1-103. The interaction between the projectile
+C  and the target system is assumed to be equal to the electrostatic
+C  potential energy, plus a local exchange potential in the case of
+C  projectile electrons. For projectiles with relatively low energies,
+C  approximate correlation-polarization and absorption corrections can
+C  be introduced.
+C
+C     The code calculates the phase shifts, the direct and spin-flip
+C  scattering amplitudes, the differential cross section (DCS) and the
+C  Sherman function (spin polarization) for electrons and positrons with
+C  kinetic energies larger than 10 eV. For kinetic energies larger than
+C  10 MeV, the convergence of the partial-wave series is too slow and
+C  the differential cross section is calculated using approximate high-
+C  energy factorization methods.
+C
+C
+C  **** The input data file.
+C
+C     Data are read from a formatted input file (unit 5). Each line in
+C  this file consists of a 6-character keyword (columns 1-6) followed by
+C  a numerical value (in free format) that is written on the columns
+C  8-19. Keywords are explicitly used/verified by the program (which is
+C  case sensitive!). The text after column 20 describes the input
+C  quantity and its default value (in square brackets). This text is a
+C  reminder for the user and is not read by the program.
+C
+C     Lines defining default values can be omitted from the input file.
+C  The program assigns default values to input parameters that are not
+C  explicitly defined, and also to those that are manifestly wrong. The
+C  code stops when it finds an inconsistent input datum. The conflicting
+C  quantity appears in the last line written on the screen.
+C
+C ----+----1----+----2----+----3----+----4----+----5----+----6----+----7
+C IZ      80         atomic number                               [none]
+C MNUCL   3          rho_n (1=P, 2=U, 3=F, 4=Uu)                  [  3]
+C NELEC   80         number of bound electrons                    [ IZ]
+C MELEC   4          rho_e (1=TFM, 2=TFD, 3=DHFS, 4=DF, 5=file)   [  4]
+C MUFFIN  0          0=free atom, 1=muffin-tin model              [  0]
+C RMUF    0          muffin-tin radius (cm)                  [measured]
+C IELEC  -1          -1=electron, +1=positron                     [ -1]
+C MEXCH   1          V_ex (0=none, 1=FM, 2=TF, 3=RT)              [  1]
+C MCPOL   2          V_cp (0=none, 1=B, 2=LDA)                    [  0]
+C VPOLA  -1          atomic polarizability (cm**3)           [measured]
+C VPOLB  -1          b_pol parameter                          [default]
+C MABS    1          W_abs (0=none, 1=LDA)                        [  0]
+C VABSA   2.00       absorption-potential strength, Aabs          [2.0]
+C VABSD  -1.0        energy gap DELTA (eV)                    [default]
+C IHEF    2          high-E factorization (0=no, 1=yes, 2=Born)   [  1]
+C EV      1.000E2    kinetic energy (eV)                         [none]
+C EV      1.000E3    optionally, more energies
+C ----+----1----+----2----+----3----+----4----+----5----+----6----+----7
+C
+C
+C     The computed information is delivered in various files with the
+C  extension '.dat'. The output file 'dcs_xpyyyezz.dat' contains the
+C  calculated DCS for the energy x.yyyEzz (E format, in eV) in a format
+C  ready for visualization with a plotting program. The output files
+C  'scfield.dat' and 'scatamp.dat' contain tables of the scattering
+C  potential and the scattering amplitudes of the last calculated case;
+C  they are overwritten (i.e. lost) when a new case is calculated.
+C
+C     This program uses the subroutine package 'elsepa.f', which has
+C  been inserted into this source file by using an INCLUDE statement
+C  (see above).
+C
+C
+      IMPLICIT DOUBLE PRECISION (A-B,D-H,O-Z), COMPLEX*16 (C),
+     1   INTEGER*4 (I-N)
+      CHARACTER*6 KWORD
+      CHARACTER*12 BUFFER,OFILE
+C
+      PARAMETER (A0B=5.291772083D-9)  ! Bohr radius (cm)
+      PARAMETER (A0B2=A0B*A0B)
+      PARAMETER (PI=3.1415926535897932D0)
+C  ****  Results from the partial wave calculation.
+      PARAMETER (NGT=650)
+      COMMON/DCSTAB/ECS,TCS1,TCS2,TH(NGT),XT(NGT),DCST(NGT),SPOL(NGT),
+     1              ERROR(NGT),NTAB
+      COMMON/CTOTCS/TOTCS,ABCS
+C
+C  ****  Atomic polarizabilities of free atoms (in cm**3), from
+C    Thomas M. Miller, 'Atomic and molecular polarizabilities' in
+C    CRC Handbook of Chemistry and Physics, Editor-in-chief David
+C    R. Linde. 79th ed., 1998-1999, pp. 10-160 to 10-174.
+      DIMENSION ATPOL(103)
+      DATA ATPOL/   0.666D-24, 0.205D-24, 24.30D-24, 5.600D-24,
+     A   3.030D-24, 1.760D-24, 1.100D-24, 0.802D-24, 0.557D-24,
+     1   3.956D-25, 24.08D-24, 10.06D-24, 6.800D-24, 5.380D-24,
+     A   3.630D-24, 2.900D-24, 2.180D-24, 1.641D-24, 43.40D-24,
+     2   22.80D-24, 17.80D-24, 14.60D-24, 12.40D-24, 11.60D-24,
+     A   9.400D-24, 8.400D-24, 7.500D-24, 6.800D-24, 6.100D-24,
+     3   7.100D-24, 8.120D-24, 6.070D-24, 4.310D-24, 3.770D-24,
+     A   3.050D-24, 2.484D-24, 47.30D-24, 27.60D-24, 22.70D-24,
+     4   17.90D-24, 15.70D-24, 12.80D-24, 11.40D-24, 9.600D-24,
+     A   8.600D-24, 4.800D-24, 7.200D-24, 7.200D-24, 10.20D-24,
+     5   7.700D-24, 6.600D-24, 5.500D-24, 5.350D-24, 4.044D-24,
+     A   59.60D-24, 39.70D-24, 31.10D-24, 29.60D-24, 28.20D-24,
+     6   31.40D-24, 30.10D-24, 28.80D-24, 27.70D-24, 23.50D-24,
+     A   25.50D-24, 24.50D-24, 23.60D-24, 22.70D-24, 21.80D-24,
+     7   21.00D-24, 21.90D-24, 16.20D-24, 13.10D-24, 11.10D-24,
+     A   9.700D-24, 8.500D-24, 7.600D-24, 6.500D-24, 5.800D-24,
+     8   5.100D-24, 7.600D-24, 6.800D-24, 7.400D-24, 6.800D-24,
+     A   6.000D-24, 5.300D-24, 48.70D-24, 38.30D-24, 32.10D-24,
+     9   32.10D-24, 25.40D-24, 24.90D-24, 24.80D-24, 24.50D-24,
+     A   23.30D-24, 23.00D-24, 22.70D-24, 20.50D-24, 19.70D-24,
+     1   23.80D-24, 18.20D-24, 17.50D-24, 20.00D-24/
+C
+C  ****  Ionization energies of neutral atoms (in eV).
+C        NIST Physical Reference Data.
+C        http://sed.nist.gov/PhysRefData/IonEnergy/tblNew.html
+C  For astatine (Z=85), the value given below was calculated with
+C  the DHFXA code (Salvat and Fernandez-Varea, UBIR-2003).
+      DIMENSION EIONZ(103)
+      DATA EIONZ/  13.5984D0, 24.5874D0, 5.39170D0, 9.32270D0,
+     A  8.29800D0, 11.2603D0, 14.5341D0, 13.6181D0, 17.4228D0,
+     1  21.5646D0, 5.13910D0, 7.64620D0, 5.98580D0, 8.15170D0,
+     A  10.4867D0, 10.3600D0, 12.9676D0, 15.7596D0, 4.34070D0,
+     2  6.11320D0, 6.56150D0, 6.82810D0, 6.74620D0, 6.76650D0,
+     A  7.43400D0, 7.90240D0, 7.88100D0, 7.63980D0, 7.72640D0,
+     3  9.39420D0, 5.99930D0, 7.89940D0, 9.78860D0, 9.75240D0,
+     A  11.8138D0, 13.9996D0, 4.17710D0, 5.69490D0, 6.21710D0,
+     4  6.63390D0, 6.75890D0, 7.09240D0, 7.28000D0, 7.36050D0,
+     A  7.45890D0, 8.33690D0, 7.57620D0, 8.99380D0, 5.78640D0,
+     5  7.34390D0, 8.60840D0, 9.00960D0, 10.4513D0, 12.1298D0,
+     A  3.89390D0, 5.21170D0, 5.57690D0, 5.53870D0, 5.47300D0,
+     6  5.52500D0, 5.58200D0, 5.64360D0, 5.67040D0, 6.15010D0,
+     A  5.86380D0, 5.93890D0, 6.02150D0, 6.10770D0, 6.18430D0,
+     7  6.25420D0, 5.42590D0, 6.82510D0, 7.54960D0, 7.86400D0,
+     A  7.83350D0, 8.43820D0, 8.96700D0, 8.95870D0, 9.22550D0,
+     8  10.4375D0, 6.10820D0, 7.41670D0, 7.28560D0, 8.41700D0,
+     A  9.50000D0, 10.7485D0, 4.07270D0, 5.27840D0, 5.17000D0,
+     9  6.30670D0, 5.89000D0, 6.19410D0, 6.26570D0, 6.02620D0,
+     A  5.97380D0, 5.99150D0, 6.19790D0, 6.28170D0, 6.42000D0,
+     1  6.50000D0, 6.58000D0, 6.65000D0, 4.90000D0/
+C
+C  ****  First excitation energies of neutral atoms (in eV).
+C        NIST Physical Reference Data.
+C  The value 0.0D0 indicates that the experimental value for
+C  the atom was not available.
+      DIMENSION EEX1Z(103)
+      DATA EEX1Z/ 10.20D0, 19.82D0,  1.85D0,  2.73D0,
+     A    3.58D0,  1.26D0,  2.38D0,  1.97D0, 12.70D0,
+     1   16.62D0,  2.10D0,  2.71D0,  3.14D0,  0.78D0,
+     A    1.41D0,  1.15D0,  8.92D0, 11.55D0,  1.61D0,
+     2    1.88D0,  1.43D0,  0.81D0,  0.26D0,  0.94D0,
+     A    2.11D0,  0.86D0,  0.43D0,  0.01D0,  1.38D0,
+     3    4.00D0,  3.07D0,  0.88D0,  1.31D0,  1.19D0,
+     A    7.87D0,  9.91D0,  0.00D0,  0.00D0,  0.00D0,
+     4    0.00D0,  0.00D0,  1.34D0,  0.00D0,  0.00D0,
+     A    0.00D0,  0.00D0,  0.00D0,  3.73D0,  0.00D0,
+     5    0.00D0,  0.00D0,  0.00D0,  0.00D0,  8.31D0,
+     A    0.00D0,  0.00D0,  0.00D0,  0.00D0,  0.00D0,
+     6    0.00D0,  0.00D0,  0.00D0,  0.00D0,  0.00D0,
+     A    0.00D0,  0.00D0,  0.00D0,  0.00D0,  0.00D0,
+     7    0.00D0,  0.00D0,  0.00D0,  0.00D0,  0.00D0,
+     A    0.00D0,  0.00D0,  0.00D0,  0.00D0,  0.00D0,
+     8    4.67D0,  0.00D0,  0.00D0,  0.00D0,  0.00D0,
+     A    0.00D0,  0.00D0,  0.00D0,  0.00D0,  0.00D0,
+     9    0.00D0,  0.00D0,  0.00D0,  0.00D0,  0.00D0,
+     A    0.00D0,  0.00D0,  0.00D0,  0.00D0,  0.00D0,
+     1    0.00D0,  0.00D0,  0.00D0,  0.00D0/
+C
+C  ****  Nearest-neighbour distances (in cm) of the elements,
+C    from Ch. Kittel, 'Introduction to Solid State Physics'. 5th
+C    ed. (John Wiley and Sons, New York, 1976).
+C  The value -1.0D-8 indicates that the experimental value for
+C  the element was not available.
+      DIMENSION DNNEL(103)
+      DATA DNNEL/    -1.000D-8,-1.000D-8, 3.124D-8, 2.220D-8,
+     A     -1.000D-8, 1.540D-8,-1.000D-8,-1.000D-8, 1.440D-8,
+     1     -1.000D-8, 3.822D-8, 3.200D-8, 2.860D-8, 2.350D-8,
+     A     -1.000D-8,-1.000D-8,-1.000D-8,-1.000D-8, 4.752D-8,
+     2      3.950D-8, 3.250D-8, 2.890D-8, 2.620D-8, 2.500D-8,
+     A      2.240D-8, 2.480D-8, 2.500D-8, 2.490D-8, 2.560D-8,
+     3      2.660D-8, 2.440D-8, 2.450D-8, 3.160D-8, 2.320D-8,
+     A     -1.000D-8,-1.000D-8, 4.837D-8, 4.300D-8, 3.550D-8,
+     4      3.170D-8, 2.860D-8, 2.720D-8, 2.710D-8, 2.650D-8,
+     A      2.690D-8, 2.750D-8, 2.890D-8, 2.980D-8, 3.250D-8,
+     5      2.810D-8, 2.910D-8, 2.860D-8, 3.540D-8,-1.000D-8,
+     A      5.235D-8, 4.350D-8, 3.730D-8, 3.650D-8, 3.630D-8,
+     6      3.660D-8,-1.000D-8, 3.590D-8, 3.960D-8, 3.580D-8,
+     A      3.520D-8, 3.510D-8, 3.490D-8, 3.470D-8, 3.540D-8,
+     7      3.880D-8, 3.430D-8, 3.130D-8, 2.860D-8, 2.740D-8,
+     A      2.740D-8, 2.680D-8, 2.710D-8, 2.770D-8, 2.880D-8,
+     8     -1.000D-8, 3.460D-8, 3.500D-8, 3.070D-8, 3.340D-8,
+     A     -1.000D-8,-1.000D-8,-1.000D-8,-1.000D-8, 3.760D-8,
+     9      3.600D-8, 3.210D-8, 2.750D-8, 2.620D-8, 3.100D-8,
+     A      3.610D-8,-1.000D-8,-1.000D-8,-1.000D-8,-1.000D-8,
+     1     -1.000D-8,-1.000D-8,-1.000D-8,-1.000D-8/
+C  ****  Phase shifts.
+      PARAMETER (NDM=25000)
+      COMMON/PHASES/DP(NDM),DM(NDM),NPH,ISUMP
+      COMMON/PHASEI/DPJ(NDM),DMJ(NDM)
+C
+C  ************  Input data.
+C
+C  ****  Default model.
+      IELEC =-1        ! electron
+      IZ    = 0        ! no default
+      NELEC = 1000     ! =Z (the present value is a flag)
+      MNUCL = 3        ! Fermi nuclear charge distribution
+      MELEC = 4        ! DF electron density
+      MUFFIN= 0        ! free atom
+      RMUF  =-200.0D0  ! free atom
+      MEXCH = 1        ! FM exchange potential
+      MCPOL = 0        ! no correlation-polarization
+      VPOLA =-1.0D0    ! atomic polarizability
+      VPOLB =-1.0D0    ! polariz. cutoff parameter
+      MABS  = 0        ! no absorption
+      VABSA = 2.0D0    ! absorption potential strength
+      VABSD =-1.0D0    ! energy gap
+      IHEF  = 1        ! high-energy factorization on
+C
+  100 CONTINUE
+      READ(5,'(A6,1X,A12)') KWORD,BUFFER
+  101 CONTINUE
+      IF(KWORD.EQ.'IZ    ') THEN
+        READ(BUFFER,*) IZ
+        IF(IZ.LT.1.OR.IZ.GT.103) THEN
+          WRITE(6,*) 'IZ =',IZ
+          STOP 'Wrong atomic number'
+        ENDIF
+      ELSE IF(KWORD.EQ.'MNUCL ') THEN
+        READ(BUFFER,*) MNUCL
+        IF(MNUCL.LT.1.OR.MNUCL.GT.4) MNUCL=3
+      ELSE IF(KWORD.EQ.'NELEC ') THEN
+        READ(BUFFER,*) NELEC
+        IF(NELEC.LT.0) NELEC=IZ
+        IF(NELEC.GT.IZ) THEN
+          WRITE(6,*) 'NELEC =',NELEC
+          STOP 'Negative ion'
+        ENDIF
+      ELSE IF(KWORD.EQ.'MELEC ') THEN
+        READ(BUFFER,*) MELEC
+        IF(MELEC.LT.1.OR.MELEC.GT.5) MELEC=4
+      ELSE IF(KWORD.EQ.'MUFFIN') THEN
+        READ(BUFFER,*) MUFFIN
+        IF(MUFFIN.NE.1) MUFFIN=0
+      ELSE IF(KWORD.EQ.'RMUF  ') THEN
+        READ(BUFFER,*) RMUF
+      ELSE IF(KWORD.EQ.'IELEC ') THEN
+        READ(BUFFER,*) IELEC
+        IF(IELEC.NE.+1) IELEC=-1
+      ELSE IF(KWORD.EQ.'MEXCH ') THEN
+        READ(BUFFER,*) MEXCH
+        IF(MEXCH.LT.0.OR.MEXCH.GT.3) MEXCH=1
+      ELSE IF(KWORD.EQ.'MCPOL ') THEN
+        READ(BUFFER,*) MCPOL
+        IF(MCPOL.LT.0.OR.MCPOL.GT.2) MCPOL=0
+      ELSE IF(KWORD.EQ.'VPOLA ') THEN
+        READ(BUFFER,*) VPOLA
+        IF(VPOLA.LT.-1.0D-35) VPOLA=ATPOL(IZ)
+      ELSE IF(KWORD.EQ.'VPOLB ') THEN
+        READ(BUFFER,*) VPOLB
+        IF(VPOLB.LT.1.0D-10) VPOLB=-10.0D0
+      ELSE IF(KWORD.EQ.'MABS  ') THEN
+        READ(BUFFER,*) MABS
+        IF(MABS.NE.1) MABS=0
+      ELSE IF(KWORD.EQ.'VABSA ') THEN
+        READ(BUFFER,*) VABSAI
+        IF(VABSAI.GE.0.0D0) VABSA=VABSAI
+      ELSE IF(KWORD.EQ.'VABSD ') THEN
+        READ(BUFFER,*) VABSD
+        IF(VABSD.LT.-1.0D-35) VABSD=-1.0D0
+      ELSE IF(KWORD.EQ.'IHEF') THEN
+        READ(BUFFER,*) IHEF
+        IF(IHEF.NE.0.AND.IHEF.NE.2) IHEF=1
+      ELSE IF(KWORD.EQ.'EV    ') THEN
+        GO TO 200
+      ELSE
+        STOP 'Unrecognized keyword'
+      ENDIF
+      GO TO 100
+C
+C  ****  Potential model parameters.
+C
+  200 CONTINUE
+      IF(NELEC.EQ.1000) NELEC=IZ
+C
+      IF(NELEC.NE.IZ) MUFFIN=0
+      IF(MUFFIN.EQ.1) THEN
+        IF(RMUF.LT.1.0D-9) RMUF=0.5D0*DNNEL(IZ)
+        IF(RMUF.LT.1.0D-9) STOP 'RMUF is too small'
+      ELSE
+        MUFFIN=0
+        RMUF=200.0D-8
+      ENDIF
+C
+      IF(IELEC.EQ.+1) MEXCH=0
+C
+      IF(MCPOL.EQ.1) THEN
+        IF(VPOLA.LT.-1.0D-35) VPOLA=ATPOL(IZ)  ! Default value.
+        IF(VPOLA.LT.-1.0D-35) STOP 'VPOLA must be positive'
+        IF(VPOLB.LT.1.0D-10) VPOLB=-10.0D0
+      ELSE IF(MCPOL.EQ.2) THEN
+        IF(VPOLA.LT.-1.0D-35) VPOLA=ATPOL(IZ)
+        IF(VPOLA.LT.-1.0D-35) STOP 'VPOLA must be positive'
+        IF(VPOLB.LT.1.0D-10) VPOLB=-10.0D0
+      ELSE
+        MCPOL=0
+        VPOLA=0.0D0
+        VPOLB=0.0D0
+      ENDIF
+C
+      IF(MABS.EQ.1) THEN
+        IF(VABSA.LT.-1.0D-35) STOP 'VABSA must be positive'
+        IF(VABSD.LT.-1.0D-35) THEN
+          IF(IELEC.EQ.-1) THEN  ! Default (experimental) value.
+            VABSD=EEX1Z(IZ)
+            IF(VABSD.LT.-1.0D-35) VABSD=0.0D0
+          ELSE
+            VABSD=MAX(0.0D0,EIONZ(IZ)-6.8D0)
+          ENDIF
+        ENDIF
+      ELSE
+        MABS=0
+        VABSA=0.0D0
+        VABSD=1.0D0
+      ENDIF
+      ECUT=MIN(20.0D3*IZ,2.0D6)
+C
+      OPEN(25,FILE='tcstable.dat')
+      WRITE(25,1001)
+ 1001 FORMAT(1X,'#  Total cross section table (last run of',
+     1  ' ''elscata'').', /1X,'#')
+      IF(IELEC.EQ.-1) THEN
+        WRITE(25,1002) IZ
+ 1002   FORMAT(1X,'#  Z =',I4,',   projectile: electron')
+      ELSE
+        WRITE(25,1003) IZ
+ 1003   FORMAT(1X,'#  Z =',I4,',   projectile: positron')
+      ENDIF
+      WRITE(25,1004)
+ 1004 FORMAT(1X,'#',/1X,'#   Energy',9X,'ECS',9X,'TCS1',9X,'TCS2',
+     1  9X,'ABSCS',6X,'error',/1X,'#',4X,'(eV)',8X,'(cm**2)',6X,
+     2  '(cm**2)',6X,'(cm**2)',6X,'(cm**2)',/1X,'#',74('-'))
+C
+C  ************  Partial-wave analysis.
+C
+  300 CONTINUE
+      READ(BUFFER,*) EV
+      WRITE(6,*) '   '
+      WRITE(6,*) 'E (eV)=',EV
+      IF(EV.LT.10.0D0) STOP 'The kinetic energy is too small'
+C
+      WRITE(BUFFER,'(1P,E12.5)') EV
+      OFILE=BUFFER(2:2)//'p'//BUFFER(4:6)//'e'//BUFFER(11:12)
+      OPEN(8,FILE='dcs_'//OFILE(1:8)//'.dat')
+C
+      IF(MCPOL.NE.0) THEN
+        IF(EV.GT.1.0D4) THEN
+          WRITE(6,*) 'WARNING: For E>10 keV the correlation-polari',
+     1      'zation correction is'
+          WRITE(6,*) '         switched off.'
+          MCPOLC=0
+          VPOLBC=0.0D0
+        ELSE
+          MCPOLC=MCPOL
+          IF(VPOLB.LT.0.0D0) THEN
+            VPOLBC=0.25D0*SQRT(MAX(EV-50.0D0,16.0D0))
+          ELSE
+            VPOLBC=VPOLB
+          ENDIF
+        ENDIF
+      ELSE
+        MCPOLC=0
+        VPOLBC=0.0D0
+      ENDIF
+      IF(MABS.NE.0) THEN
+        IF(EV.GT.1.0D6) THEN
+          WRITE(6,*) 'WARNING: For E>1 MeV, the absorption correc',
+     1      'tion is switched off.'
+          MABSC=0
+        ELSE
+          MABSC=MABS
+        ENDIF
+      ELSE
+        MABSC=0
+      ENDIF
+C
+      CALL ELSEPA(IELEC,EV,IZ,NELEC,MNUCL,MELEC,MUFFIN,RMUF,
+     1  MEXCH,MCPOLC,VPOLA,VPOLBC,MABSC,VABSA,VABSD,IHEF,8)
+C
+      ERRM=0.0D0
+      DO I=1,NTAB
+        ERRM=MAX(ERRM,ERROR(I))
+      ENDDO
+      WRITE(25,1005) EV,ECS,TCS1,TCS2,ABCS,ERRM
+ 1005 FORMAT(1X,1P,5E13.5,E9.1)
+      CLOSE(8)
+C
+      READ(5,'(A6,1X,A12)',END=9999) KWORD,BUFFER
+      IF(KWORD.EQ.'EV    ') GO TO 300
+C
+ 9999 CONTINUE
+      CLOSE(25)
+      END
diff --git a/docker/elsepa/elscata.in b/docker/elsepa/elscata.in
new file mode 100644
index 0000000..9846e6a
--- /dev/null
+++ b/docker/elsepa/elscata.in
@@ -0,0 +1,17 @@
+IZ      80         atomic number                               [none]
+MNUCL   3          rho_n (1=P, 2=U, 3=F, 4=Uu)                  [  3]
+NELEC   80         number of bound electrons                    [ IZ]
+MELEC   4          rho_e (1=TFM, 2=TFD, 3=DHFS, 4=DF, 5=file)   [  4]
+MUFFIN  0          0=free atom, 1=muffin-tin model              [  0]
+RMUF    0          muffin-tin radius (cm)                  [measured]
+IELEC  -1          -1=electron, +1=positron                     [ -1]
+MEXCH   1          V_ex (0=none, 1=FM, 2=TF, 3=RT)              [  1]
+MCPOL   2          V_cp (0=none, 1=B, 2=LDA)                    [  0]
+VPOLA  -1          atomic polarizability (cm**3)           [measured]
+VPOLB  -1          b_pol parameter                          [default]
+MABS    1          W_abs (0=none, 1=LDA)                        [  0]
+VABSA   2.00       absorption-potential strength, Aabs          [2.0]
+VABSD  -1.0        energy gap DELTA (eV)                    [default]
+IHEF    2          high-E factorization (0=no, 1=yes, 2=Born)   [  1]
+EV      1.000E2    kinetic energy (eV)                         [none]
+EV      1.000E3    optionally, more energies
diff --git a/docker/elsepa/elscatm.f b/docker/elsepa/elscatm.f
new file mode 100644
index 0000000..454687d
--- /dev/null
+++ b/docker/elsepa/elscatm.f
@@ -0,0 +1,529 @@
+      INCLUDE 'elsepa.f'
+
+CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
+C
+C
+C    +++++++++++++++++++++++++++++
+C    +++    PROGRAM ELSCATM    +++
+C    +++++++++++++++++++++++++++++
+C
+C
+C                              F. Salvat, A. Jablonski and C.J. Powell
+C                              November 30, 2003
+C
+C
+C  ELastic SCATtering of electrons and positrons by Molecules
+C  --      ----                                     -
+C
+C     This program calculates differential cross sections (DCS) and spin
+C  polarization functions for elastic scattering of electrons and
+C  positrons by molecules using a single-scattering independent-atom
+C  approximation.
+C
+C  ****  The input data file.
+C
+C     Data are read from an input file (unit 5); the first line is the
+C  name of the target molecule (up to 35 characters, used only for the
+C  user's information). Each of the subsequent lines consists of a set
+C  of numerical values (in free format) followed by a short text
+C  describing the data. This text is a reminder for the user and is not
+C  read by the program. The following example corresponds to the water
+C  molecule.
+C
+C
+C ----+----1----+----2----+----3----+----4----+----5----+----6----+----7
+C Water (vapour)                        name of the molecule
+C 3                                     number of atoms in a molecule
+C 8     0.0E+0     0.0E+0     0.0E+0    oxygen, coord. (cm)
+C 1  9.5720E-9     0.0E+0     0.0E+0    hydrogen, coord. (cm)
+C 1 -2.3999E-9  9.2663E-9     0.0E+0    hydrogen, coord. (cm)
+C 1                                     MEXCH
+C 2  1.457E-24                          MCPOL, mol. polarizab. (cm**3)
+C 1  2.00  6.20                         MABS, Aabs, Delta (eV)
+C -1                                    electron (-1) / positron (+1)
+C 100                                   kinetic energy (eV)
+C 200                                   optionally more energies ...
+C ----+----1----+----2----+----3----+----4----+----5----+----6----+----7
+C
+C     The code stops when it finds an inconsistent input datum. The
+C  conflicting quantity appears in the last line written on the screen.
+C
+C     The computed information is delivered in various files with the
+C  extension '.dat'. The output file 'dcs_xpyyyezz.dat' contains the
+C  calculated DCS for the energy x.yyyEzz (E format, in eV) in a format
+C  ready for visualization with a plotting program.
+C
+C     This program uses the subroutine package 'elsepa.f', which has
+C  been inserted into this source file by using an INCLUDE statement
+C  (see above).
+C
+C
+      IMPLICIT DOUBLE PRECISION (A-B,D-H,O-Z), COMPLEX*16 (C),
+     1   INTEGER*4 (I-N)
+      CHARACTER*35 MNAME
+      CHARACTER*12 BUFFER,OFILE
+      PARAMETER (PI=3.1415926535897932D0)
+C
+      PARAMETER (A0B=5.291772083D-9)  ! Bohr radius (cm)
+      PARAMETER (HREV=27.2113834D0)  ! Hartree energy (eV)
+      PARAMETER (SL=137.03599976D0)  ! Speed of light (1/alpha)
+      PARAMETER (A0B2=A0B*A0B)
+C
+      PARAMETER (NATM=64)
+      DIMENSION IZA(NATM),XA(NATM),YA(NATM),ZA(NATM)
+C  ****  Results from the partial wave calculation (molecules).
+      PARAMETER (NGT=650)
+      COMMON/DCSMOL/ECSM,TCS1M,TCS2M,ECSI,TCS1I,TCS2I,THM(NGT),XTM(NGT),
+     1              DCSC(NGT),DCSI(NGT),SPOLC(NGT),ERRM(NGT),NTABM
+C
+C  ************  Input data.
+C
+      READ(5,'(A35)') MNAME
+      WRITE(6,'(2X,A35)') MNAME
+C  ****  Number of atoms in a molecule.
+      READ(5,*) NA
+      WRITE(6,*) '  ',NA
+      IF(NA.GT.NATM) STOP 'Too many atoms.'
+C  ****  Atomic numbers and position coordinates (cm).
+      DO I=1,NA
+        READ(5,*) IZA(I),XA(I),YA(I),ZA(I)
+        WRITE(6,*) IZA(I),XA(I),YA(I),ZA(I)
+      ENDDO
+C  ****  Electron exchange potential.
+      READ(5,*) MEXCH
+      IF(MEXCH.LT.1.OR.MEXCH.GT.3) MEXCH=0
+      WRITE(6,*) MEXCH
+C  ****  Correlation-polarization potential, molecular polarizability.
+      READ(5,*) MCPOL,AMPOL
+      IF(MCPOL.LT.1.OR.MCPOL.GT.2) MCPOL=0
+      IF(MCPOL.EQ.0) AMPOL=1.0D-35
+      WRITE(6,*) MCPOL,AMPOL
+      IF(AMPOL.LT.-1.0D-35) STOP
+C  ****  Absorption potential, first excitation energy.
+      READ(5,*) MABS,VABSA,FEXCE
+      IF(MABS.NE.1) MABS=0
+      IF(VABSA.LT.-1.0D-35) VABSA=0.0D0
+      IF(FEXCE.LT.-1.0D-35) FEXCE=0.0D0
+      WRITE(6,*) MABS,VABSA,FEXCE
+C  ****  Projectile.
+      READ(5,*) IELEC
+      IF(IELEC.NE.+1) IELEC=-1
+      WRITE(6,*) '  ',IELEC
+C
+C  ************  Partial wave analysis.
+C
+      OPEN(25,FILE='tcstable.dat')
+      WRITE(25,1001)
+ 1001 FORMAT(1X,'#  Total cross section table (last run of',
+     1  ' ''elscatm'').', /1X,'#')
+      WRITE(25,'(1X,''#  Molecule: '',A35,
+     2  /'' #'',/'' #  Structure:'' )') MNAME
+      DO I=1,NA
+        WRITE(25,1002) IZA(I),XA(I),YA(I),ZA(I)
+ 1002   FORMAT(1X,'#  IZ =',I3,',    X,Y,Z = ',1P,3E12.5,' cm')
+      ENDDO
+      IF(IELEC.EQ.-1) THEN
+        WRITE(25,1003)
+ 1003   FORMAT(1X,'#  Projectile: electron')
+      ELSE
+        WRITE(25,1004)
+ 1004   FORMAT(1X,'#  Projectile: positron')
+      ENDIF
+      WRITE(25,1005)
+ 1005 FORMAT(1X,'#',/1X,'#   Energy',9X,'ECS',9X,'TCS1',9X,
+     1  'TCS2',/1X,'#',4X,'(eV)',8X,'(cm**2)',6X,'(cm**2)',
+     2  6X,'(cm**2)',/1X,'#',51('-'),
+     3  2X,'<------  incoherent addition  ------>')
+C
+C
+    1 CONTINUE
+      READ(5,*,END=9999,ERR=9999) EV
+      WRITE(6,*) '   '
+      WRITE(6,*) 'E (eV)=',EV
+      IF(EV.LT.10.0D0) STOP 'The kinetic energy is too small'
+C  ****  DCS output file.
+      WRITE(BUFFER,'(1P,E12.5)') EV
+      OFILE=BUFFER(2:2)//'p'//BUFFER(4:6)//'e'//BUFFER(11:12)
+      OPEN(8,FILE='dcs_'//OFILE(1:8)//'.dat')
+C
+      CALL ELSEPM(MNAME,IELEC,EV,IZA,XA,YA,ZA,NA,MEXCH,MCPOL,
+     1            AMPOL,MABS,VABSA,FEXCE,8)
+C
+      WRITE(25,1006) EV,ECSM,TCS1M,TCS2M,ECSI,TCS1I,TCS2I
+ 1006 FORMAT(1X,1P,7E13.5)
+      CLOSE(8)
+      GO TO 1
+C
+ 9999 CONTINUE
+      CLOSE(25)
+      END
+C  *********************************************************************
+C                       SUBROUTINE ELSEPM
+C  *********************************************************************
+      SUBROUTINE ELSEPM(MNAME,IELEC,EV,IZA,XA,YA,ZA,NA,MEXCH,MCPOL,
+     1                  AMPOL,MABS,VABSA,FEXCE,IW)
+C
+C     This subroutine computes elastic scattering of electrons and
+C  positrons by molecules. It uses a single-scattering independent-atom
+C  approximation, with scattering amplitudes calculated by using the
+C  subroutine package 'elsepa'.
+C
+C  Input arguments:
+C    MNAME ..... name of the molecule (character*35)
+C    IELEC ..... electron-positron flag;
+C                =-1 for electrons,
+C                =+1 for positrons.
+C    EV ........ projectile's kinetic energy (in eV).
+C    IZA(I) .... atomic number of the I-th atom in the molecule.
+C    XA(I), YA(I), ZA(I) ... coordinates (cm) of the I-th atom.
+C    NA ........ number of atoms in the molecule (.le.64)
+C    MEXCH ..... exchange correction for electrons.
+C                  0 --> no exchange correction,
+C                  1 --> Furness-McCarthy (FM),
+C                  2 --> Thomas-Fermi (TF),
+C                  3 --> Riley-Truhlar (RT).
+C    MCPOL ..... correlation-polarization correction.
+C                  0 --> no correlation-polarization correction,
+C                  1 --> Buckingham potential (B),
+C                  2 --> Local density approximation (LDA).
+C      AMPOL ... molecular induced polarizability (in cm**3).
+C    MABS ...... absorption correction (imaginary potential).
+C                  0 --> no absorption correction,
+C                  1 --> LDA.
+C      VABSA ... strength of the absorption potential.
+C      FEXCE ... first excitation energy (eV) of the molecule.
+C    IW ........ output unit (to be defined in the main program).
+C
+C  Output (through the common block /DCSMOL/):
+C     ECSM ....... total cross section (cm**2).
+C     TCS1M ...... 1st transport cross section (cm**2).
+C     TCS2M ...... 2nd transport cross section (cm**2).
+C     ECSI ....... ICA total cross section (cm**2).
+C     TCS1I ...... ICA 1st transport cross section (cm**2).
+C     TCS2I ...... ICA 2nd transport cross section (cm**2).
+C     THM(I) ...... scattering angles (in deg)
+C     XTM(I) ...... values of (1-COS(TH(I)))/2.
+C     DCSC(I) .... differential cross section per unit solid
+C                  angle at TH(I) (in cm**2/sr).
+C     DCSI(I) .... ICA differential cross section per unit solid
+C                  angle at TH(I) (in cm**2/sr).
+C     SPOLC(I) ... Sherman spin-polarization function at TH(I).
+C     ERRM(I) .... relative uncertainty of the computed DCS
+C                  values. Estimated from the convergence of the
+C                  series.
+C     NTABM ...... number of angles in the table.
+C
+      IMPLICIT DOUBLE PRECISION (A-B,D-H,O-Z), COMPLEX*16 (C),
+     1   INTEGER*4 (I-N)
+      CHARACTER*35 MNAME
+      CHARACTER*12 BUFFER
+      PARAMETER (PI=3.1415926535897932D0)
+C
+      PARAMETER (A0B=5.291772083D-9)  ! Bohr radius (cm)
+      PARAMETER (HREV=27.2113834D0)  ! Hartree energy (eV)
+      PARAMETER (SL=137.03599976D0)  ! Speed of light (1/alpha)
+      PARAMETER (A0B2=A0B*A0B)
+C  ****  Molecular structure.
+      PARAMETER (NATM=64)
+      DIMENSION IZA(NATM),XA(NATM),YA(NATM),ZA(NATM),D(NATM,NATM)
+C  ****  Results from the partial wave calculation (atoms).
+      PARAMETER (NGT=650)
+      COMMON/DCSTAB/ECS,TCS1,TCS2,TH(NGT),XT(NGT),DCST(NGT),SPOL(NGT),
+     1              ERROR(NGT),NTAB
+      DIMENSION CFA(NATM,NGT),CGA(NATM,NGT),DCSA(NATM,NGT),
+     1          ECSA(NATM),TCS1A(NATM),TCS2A(NATM)
+C  ****  Results from the partial wave calculation (molecules).
+      COMMON/DCSMOL/ECSM,TCS1M,TCS2M,ECSI,TCS1I,TCS2I,THM(NGT),XTM(NGT),
+     1              DCSC(NGT),DCSI(NGT),SPOLC(NGT),ERRM(NGT),NTABM
+C  ****  Phase shifts.
+      PARAMETER (NDM=25000)
+      COMMON/PHASES/DP(NDM),DM(NDM),NPH,ISUMP
+C
+C  ****  Atomic polarizabilities of free atoms (in cm**3), from
+C    Thomas M. Miller, 'Atomic and molecular polarizabilities' in
+C    CRC Handbook of Chemistry and Physics, Editor-in-chief David
+C    R. Linde. 79th ed., 1998-1999, pp. 10-160 to 10-174.
+      DIMENSION ATPOL(103)
+      DATA ATPOL/   0.666D-24, 0.205D-24, 24.30D-24, 5.600D-24,
+     A   3.030D-24, 1.760D-24, 1.100D-24, 0.802D-24, 0.557D-24,
+     1   3.956D-25, 24.08D-24, 10.06D-24, 6.800D-24, 5.380D-24,
+     A   3.630D-24, 2.900D-24, 2.180D-24, 1.641D-24, 43.40D-24,
+     2   22.80D-24, 17.80D-24, 14.60D-24, 12.40D-24, 11.60D-24,
+     A   9.400D-24, 8.400D-24, 7.500D-24, 6.800D-24, 6.100D-24,
+     3   7.100D-24, 8.120D-24, 6.070D-24, 4.310D-24, 3.770D-24,
+     A   3.050D-24, 2.484D-24, 47.30D-24, 27.60D-24, 22.70D-24,
+     4   17.90D-24, 15.70D-24, 12.80D-24, 11.40D-24, 9.600D-24,
+     A   8.600D-24, 4.800D-24, 7.200D-24, 7.200D-24, 10.20D-24,
+     5   7.700D-24, 6.600D-24, 5.500D-24, 5.350D-24, 4.044D-24,
+     A   59.60D-24, 39.70D-24, 31.10D-24, 29.60D-24, 28.20D-24,
+     6   31.40D-24, 30.10D-24, 28.80D-24, 27.70D-24, 23.50D-24,
+     A   25.50D-24, 24.50D-24, 23.60D-24, 22.70D-24, 21.80D-24,
+     7   21.00D-24, 21.90D-24, 16.20D-24, 13.10D-24, 11.10D-24,
+     A   9.700D-24, 8.500D-24, 7.600D-24, 6.500D-24, 5.800D-24,
+     8   5.100D-24, 7.600D-24, 6.800D-24, 7.400D-24, 6.800D-24,
+     A   6.000D-24, 5.300D-24, 48.70D-24, 38.30D-24, 32.10D-24,
+     9   32.10D-24, 25.40D-24, 24.90D-24, 24.80D-24, 24.50D-24,
+     A   23.30D-24, 23.00D-24, 22.70D-24, 20.50D-24, 19.70D-24,
+     1   23.80D-24, 18.20D-24, 17.50D-24, 20.00D-24/
+C
+C  ****  Ionization energies of neutral atoms (in eV).
+C        NIST Physical Reference Data.
+C        http://sed.nist.gov/PhysRefData/IonEnergy/tblNew.html
+C  For astatine (Z=85), the value given below was calculated with
+C  the DHFXA code.
+      DIMENSION EIONZ(103)
+      DATA EIONZ/  13.5984D0, 24.5874D0, 5.39170D0, 9.32270D0,
+     A  8.29800D0, 11.2603D0, 14.5341D0, 13.6181D0, 17.4228D0,
+     1  21.5646D0, 5.13910D0, 7.64620D0, 5.98580D0, 8.15170D0,
+     A  10.4867D0, 10.3600D0, 12.9676D0, 15.7596D0, 4.34070D0,
+     2  6.11320D0, 6.56150D0, 6.82810D0, 6.74620D0, 6.76650D0,
+     A  7.43400D0, 7.90240D0, 7.88100D0, 7.63980D0, 7.72640D0,
+     3  9.39420D0, 5.99930D0, 7.89940D0, 9.78860D0, 9.75240D0,
+     A  11.8138D0, 13.9996D0, 4.17710D0, 5.69490D0, 6.21710D0,
+     4  6.63390D0, 6.75890D0, 7.09240D0, 7.28000D0, 7.36050D0,
+     A  7.45890D0, 8.33690D0, 7.57620D0, 8.99380D0, 5.78640D0,
+     5  7.34390D0, 8.60840D0, 9.00960D0, 10.4513D0, 12.1298D0,
+     A  3.89390D0, 5.21170D0, 5.57690D0, 5.53870D0, 5.47300D0,
+     6  5.52500D0, 5.58200D0, 5.64360D0, 5.67040D0, 6.15010D0,
+     A  5.86380D0, 5.93890D0, 6.02150D0, 6.10770D0, 6.18430D0,
+     7  6.25420D0, 5.42590D0, 6.82510D0, 7.54960D0, 7.86400D0,
+     A  7.83350D0, 8.43820D0, 8.96700D0, 8.95870D0, 9.22550D0,
+     8  10.4375D0, 6.10820D0, 7.41670D0, 7.28560D0, 8.41700D0,
+     A  9.50000D0, 10.7485D0, 4.07270D0, 5.27840D0, 5.17000D0,
+     9  6.30670D0, 5.89000D0, 6.19410D0, 6.26570D0, 6.02620D0,
+     A  5.97380D0, 5.99150D0, 6.19790D0, 6.28170D0, 6.42000D0,
+     1  6.50000D0, 6.58000D0, 6.65000D0, 4.90000D0/
+C
+C  ****  Coherent average parameters.
+C
+      TPOL=0.0D0
+      DO I=1,NA
+        TPOL=TPOL+ATPOL(IZA(I))
+      ENDDO
+      FPOL=AMPOL/TPOL
+C
+      DO I=1,NA
+        DO J=1,NA
+          D(I,J)=SQRT((XA(I)-XA(J))**2+(YA(I)-YA(J))**2
+     1          +(ZA(I)-ZA(J))**2)
+        ENDDO
+      ENDDO
+      IF(FEXCE.LT.-1.0D-35) FEXCE=0.0D0
+C
+C  ****  Scattering potential model parameters.
+C
+      IF(IELEC.EQ.-1) THEN
+        MEXCH0=MEXCH
+      ELSE
+        MEXCH0=0
+      ENDIF
+      MNUCL=3           ! Fermi nuclear charge distributions
+      MELEC=4           ! DF atomic electron densities
+      MUFFIN=0          ! free atoms
+      RMUF=200.0D0      !
+      IHEF=0            ! no high-energy factorization
+C
+      E=EV/HREV
+      RK=DSQRT(E*(E+2.0D0*SL*SL))/SL  ! Wavenumber, atomic units
+C
+      DO 2 I=1,NA
+        IZ=IZA(I)
+        IF(I.GT.1) THEN
+          DO J=1,I-1
+            IF(IZ.EQ.IZA(J)) THEN
+              ECSA(I)=ECSA(J)
+              TCS1A(I)=TCS1A(J)
+              TCS2A(I)=TCS2A(J)
+              DO K=1,NTAB
+                DCSA(I,K)=DCSA(J,K)
+                CFA(I,K)=CFA(J,K)
+                CGA(I,K)=CGA(J,K)
+              ENDDO
+              GO TO 2
+            ENDIF
+          ENDDO
+        ENDIF
+C
+        NELEC=IZ
+C  ****  Correlation-polarization potential.
+        IF(EV.GT.10.0D3.OR.MCPOL.EQ.0) THEN
+          MCPOL0=0
+          VPOLA=0.0D0
+          VPOLB=0.0D0
+        ELSE
+          MCPOL0=MCPOL
+          VPOLA=FPOL*ATPOL(IZ)
+          VPOLB=0.25D0*SQRT(MAX(EV-50.0D0,0.0D0))
+        ENDIF
+C  ****  Absorption potential,
+        IF(EV.GT.1.0D6.OR.MABS.EQ.0) THEN
+          MABS0=0
+          AABSA=0.0D0
+          VABSD=0.0D0
+        ELSE
+          MABS0=1
+          IF(VABSA.GT.-1.0D-15) THEN
+            AABSA=VABSA
+          ELSE
+            AABSA=2.0D0
+          ENDIF
+          IF(IELEC.EQ.-1) THEN
+            VABSD=FEXCE
+            IF(VABSD.LT.-1.0D-35) VABSD=0.0D0
+          ELSE
+            VABSD=MAX(0.0D0,EIONZ(IZ)-6.8D0)
+          ENDIF
+        ENDIF
+C
+        IW1=33
+        FIW=1000+IZ
+        WRITE(BUFFER,'(1P,E12.5)') FIW
+        OPEN(IW1,FILE='dcs_'//BUFFER(4:6)//'.dat')
+        CALL ELSEPA(IELEC,EV,IZ,NELEC,MNUCL,MELEC,MUFFIN,RMUF,
+     1    MEXCH0,MCPOL0,VPOLA,VPOLB,MABS0,AABSA,VABSD,IHEF,IW1)
+        CLOSE(IW1)
+        ECSA(I)=ECS
+        TCS1A(I)=TCS1
+        TCS2A(I)=TCS2
+        DO K=1,NTAB
+          THRAD=TH(K)*PI/180.0D0
+          CALL DPWA(THRAD,CCF,CCG,DCS,SPL,ERRF,ERRG)
+          CFA(I,K)=CCF
+          CGA(I,K)=CCG
+          DCSA(I,K)=DCS
+        ENDDO
+    2 CONTINUE
+C
+C  ****  Molecular DCS and integrated cross sections.
+C
+      CI=DCMPLX(0.0D0,1.0D0)
+      DO K=1,NTAB
+        DCSC(K)=0.0D0
+        DCSI(K)=0.0D0
+        CSPL1=0.0D0
+        CSPL2=0.0D0
+C  ----  Momentum transfer in atomic units.
+        Q=RK*2.0D0*DSIN(0.5D0*TH(K)*PI/180.0D0)
+        DO I=1,NA
+          DO J=1,NA
+            ARG=Q*D(I,J)/A0B
+            IF(ARG.GT.1.0D-9) THEN
+              FACT=SIN(ARG)/ARG
+            ELSE
+              FACT=1.0D0
+            ENDIF
+            DCSC(K)=DCSC(K)+FACT*(CFA(I,K)*DCONJG(CFA(J,K))
+     1             +CGA(I,K)*DCONJG(CGA(J,K)))
+            CSPL1=CSPL1+FACT*CFA(I,K)*DCONJG(CGA(J,K))
+            CSPL2=CSPL2+FACT*DCONJG(CFA(I,K))*CGA(J,K)
+          ENDDO
+          DCSI(K)=DCSI(K)+DCSA(I,K)
+        ENDDO
+        CSPL1=CSPL1*CI
+        CSPL2=CSPL2*CI
+        TST=CDABS(CSPL1-CSPL2)/(CDABS(CSPL1)+1.0D-30)
+        IF(TST.GT.1.0D-3) THEN
+          SPOLC(K)=(CSPL1-CSPL2)/DCSC(K)
+        ELSE
+          SPOLC(K)=0.0D0
+        ENDIF
+      ENDDO
+C  ****  Total cross sections (coherent sum).
+      ECS0=4.0D0*PI*RMOM(XT,DCSC,NTAB,0)
+      ECS1=4.0D0*PI*RMOM(XT,DCSC,NTAB,1)
+      ECS2=4.0D0*PI*RMOM(XT,DCSC,NTAB,2)
+      ECSM=ECS0
+      TCS1M=2.0D0*ECS1
+      TCS2M=6.0D0*(ECS1-ECS2)
+C  ****  Total cross sections (incoherent sum).
+      ECSI=0.0D0
+      TCS1I=0.0D0
+      TCS2I=0.0D0
+      DO I=1,NA
+        ECSI=ECSI+ECSA(I)
+        TCS1I=TCS1I+TCS1A(I)
+        TCS2I=TCS2I+TCS2A(I)
+      ENDDO
+C
+      WRITE(IW,2000)
+ 2000 FORMAT(1X,'#',/1X,'# Subroutine ELSEPM. Elastic scattering of',
+     1  'electrons and positrons by',/1X,'#',7X,
+     2  'molecules (single-scattering independent-atom approximation)')
+      WRITE(IW,'('' #'',/'' # Molecule: '',A35,
+     2  /'' #'',/'' # Structure:'' )') MNAME
+      DO I=1,NA
+        WRITE(IW,2001) IZA(I),XA(I),YA(I),ZA(I)
+ 2001   FORMAT(1X,'# IZ =',I3,',    X,Y,Z = ',1P,3E13.5,' cm')
+      ENDDO
+C
+      WRITE(IW,'(1X,''#'')')
+      IF(IELEC.EQ.-1) THEN
+        WRITE(IW,2002)
+ 2002   FORMAT(1X,'# Projectile: electron')
+      ELSE
+        WRITE(IW,2003)
+ 2003   FORMAT(1X,'# Projectile: positron')
+      ENDIF
+      WRITE(IW,2004) EV
+ 2004 FORMAT(1X,'# Kinetic energy =',1P,E14.7,' eV')
+C
+C
+      IF(MEXCH0.EQ.1) THEN
+        WRITE(IW,2005)
+ 2005   FORMAT(1X,'#',/1X,'# Furness-McCarthy exchange',
+     1    ' potential')
+      ELSE IF(MEXCH0.EQ.2) THEN
+        WRITE(IW,2006)
+ 2006   FORMAT(1X,'#',/1X,'# Thomas-Fermi exchange potential')
+      ELSE IF(MEXCH0.EQ.3) THEN
+        WRITE(IW,2007)
+ 2007   FORMAT(1X,'#',/1X,'# Riley-Truhlar exchange potential')
+      ENDIF
+C
+      IF(MCPOL0.EQ.1) THEN
+        WRITE(IW,2008) AMPOL
+ 2008   FORMAT(1X,'#',/1X,'# Correlation-polarization potential (Buc',
+     1    'kingham):',/1X,'#    molecular polarizability =',1P,E12.5,
+     2    ' cm**3')
+      ELSE IF(MCPOL0.EQ.2) THEN
+C  ****  LDA correlation-polarization potential.
+        WRITE(IW,2009) AMPOL
+ 2009   FORMAT(1X,'#',/1X,'# Correlation-polarization potential (LDA',
+     1    '):',/1X,'#    molecular polarizability =',1P,E12.5,' cm**3')
+      ENDIF
+C
+      IF(MABS0.NE.0) THEN
+        WRITE(IW,2010) VABSD,VABSA
+ 2010   FORMAT(1X,'#',/1X,'# LDA absorption potential: Delta =',
+     1         1P,E12.5,' eV',/1X,'#',28X,'Aabs =',E12.5)
+      ENDIF
+C
+      WRITE(IW,2011)
+ 2011 FORMAT(1X,'#',/1X,'# Integrated cross sections (cm**2):',/1X,
+     1  '#',21X,'coherent',6X,'incoherent')
+      WRITE(IW,2012) ECSM,ECSI
+ 2012 FORMAT(1X,'#         total cs:',1P,E14.7,1X,E14.7)
+      WRITE(IW,2013) TCS1M,TCS1I
+ 2013 FORMAT(1X,'# 1st transport cs:',1P,E14.7,1X,E14.7)
+      WRITE(IW,2014) TCS2M,TCS2I
+ 2014 FORMAT(1X,'# 2nd transport cs:',1P,E14.7,1X,E14.7)
+C
+      WRITE(IW,'(1X,''#'',/1X,''# Differential cross section:'',
+     1  21X,''MU=(1-COS(THETA))/2'')')
+      WRITE(IW,'(1X,''#'',/1X,''#   THETA'',11X,''MU'',9X,
+     1  ''DCS coh'',6X,''DCS incoh'',6X,''Sherman'',/1X,
+     2  ''#   (deg)'',21X,''(cm**2/sr)'',4X,''(cm**2/sr)'',
+     3  5X,''function'',/1X,''#'',68(''-''))')
+C
+      NTABM=NTAB
+      DO I=1,NTABM
+        THM(I)=TH(I)
+        XTM(I)=XT(I)
+      ENDDO
+      DO K=1,NTAB
+        WRITE(IW,'(1P,5E14.6)')
+     1    THM(K),XTM(K),DCSC(K),DCSI(K),SPOLC(K)
+      ENDDO
+C
+      RETURN
+      END
diff --git a/docker/elsepa/elsepa.f b/docker/elsepa/elsepa.f
new file mode 100644
index 0000000..e48ff81
--- /dev/null
+++ b/docker/elsepa/elsepa.f
@@ -0,0 +1,6779 @@
+C  NOTE: The present subroutine package uses I/O units 97, 98 and 99.
+C        Do not use these unit numbers in your main program.
+C
+C  *********************************************************************
+C                       SUBROUTINE ELSEPA
+C  *********************************************************************
+      SUBROUTINE ELSEPA(IELEC,EV,IZ,NELEC,MNUCL,MELEC,MUFIN,RMUF,
+     1  MEXCH,MCPOL,VPOLA,VPOLB,MABS,VABSA,VABSD,IHEF,IW)
+C
+C
+C                              F. Salvat, A. Jablonski and C.J. Powell
+C                              September 27, 2004
+C
+C
+C     This subroutine computes scattering amplitudes, differential cross
+C  sections and total (integrated) cross sections for ELastic Scattering
+C  of Electrons and Positrons by neutral Atoms and positive ions.
+C
+C     The interaction is described through a static (central) field,
+C  which consists of the electrostatic potential and, for projectile
+C  electrons, an approximate local exchange potential. For slow
+C  projectiles, a correlation-polarization potential and an absorptive
+C  imaginary potential can optionally be included. The differential
+C  cross section is evaluated by means of relativistic (Dirac) partial-
+C  wave analysis, or from approximate high-energy factorizations.
+C
+C  Input arguments:
+C    IELEC ..... electron-positron flag;
+C                =-1 for electrons,
+C                =+1 for positrons.
+C    EV ........ projectile's kinetic energy (in eV).
+C    IZ ........ atomic number of the target atom or ion.
+C    NELEC ..... number of bound atomic electrons.
+C    MNUCL ..... nuclear charge density model.
+C                  1 --> point nucleus (P),
+C                  2 --> uniform distribution (U),
+C                  3 --> Fermi distribution (F),
+C                  4 --> Helm's uniform-uniform distribution (Uu).
+C    MELEC ..... electron density model.
+C                  1 --> TFM analytical density,
+C                  2 --> TFD analytical density,
+C                  3 --> DHFS analytical density,
+C                  4 --> DF numerical density, read from 'Z_zzz.DEN',
+C                  5 --> density read from file 'density.usr'.
+C    MUFIN ..... Aggregation effects...
+C                  0 --> free atom,
+C                  1 --> muffin-tin model.
+C      RMUF .... Muffin-tin radius (in cm).
+C    MEXCH ..... exchange correction for electrons.
+C                  0 --> no exchange correction,
+C                  1 --> Furness-McCarthy (FM),
+C                  2 --> Thomas-Fermi (TF),
+C                  3 --> Riley-Truhlar (RT).
+C    MCPOL ..... correlation-polarization correction.
+C                  0 --> no correlation-polarization correction,
+C                  1 --> Buckingham potential (B),
+C                  2 --> Local density approximation (LDA).
+C      VPOLA ... atomic polarizability (in cm**3).
+C      VPOLB ... cutoff radius parameter b_pol
+C                    (used only when MCPOL>0).
+C    MABS ...... absorption correction (imaginary potential).
+C                  0 --> no absorption correction,
+C                  1 --> LDA (electron-hole excitations only).
+C      VABSA ... strength of the absorption potential.
+C      VABSD ... energy gap, DELTA (eV).
+C                    (used only when MABS is different from 0).
+C    IHEF ...... =0: phase shifts are computed for the electrostatic
+C                    field of the whole atom (nucleus+electron cloud)
+C                    with optional exchange, polarization and absorption
+C                    corrections.
+C                =1: the differential cross section is obtained from a
+C                    high-energy factorization. The phase shifts are
+C                    evaluated for the bare nucleus. The screening of
+C                    the nuclear charge by the atomic electrons is
+C                    accounted for by means of a pre-evaluated high-
+C                    energy correction factor, which is read from file
+C                    'Z_zzz.DFS'.
+C                =2: when the energy is larger than 100 MeV, the DCS is
+C                    obtained as the product of the Mott DCS for a point
+C                    nucleus, the Helm Uu nuclear form factor (with an
+C                    empirical Coulomb correction) and the electron
+C                    screening factor.
+C    IW ........ output unit (to be defined in the main program).
+C
+C  The electrostatic potential and electron density of the target atom
+C  or ion are calculated by subroutine EFIELD and delivered through the
+C  the named common block /CFIELD/.
+C
+C  Output (through the common block /DCSTAB/):
+C     ECS ........ total cross section (cm**2).
+C     TCS1 ....... 1st transport cross section (cm**2).
+C     TCS2 ....... 2nd transport cross section (cm**2).
+C     TH(I) ...... scattering angles (in deg)
+C     XT(I) ...... values of (1-COS(TH(I)))/2.
+C     DCST(I) .... differential cross section per unit solid
+C                  angle at TH(I) (in cm**2/sr).
+C     SPOL(I) .... Sherman spin-polarization function at TH(I).
+C     ERROR(I) ... relative uncertainty of the computed DCS
+C                  values. Estimated from the convergence of the
+C                  series.
+C     NTAB ....... number of angles in the table.
+C
+      IMPLICIT DOUBLE PRECISION (A-B,D-H,O-Z), COMPLEX*16 (C),
+     1   INTEGER*4 (I-N)
+C
+C  ****  The parameter IWR defines the amount of information printed on
+C  output files:
+C  IWR>0 => the scattering potential is printed on file 'scfield.dat'.
+C  IWR>1 => the scattering amplitudes are printed on file 'scatamp.dat'.
+      PARAMETER (IWR=2)
+C
+C
+      PARAMETER (A0B=5.291772083D-9)  ! Bohr radius (cm)
+      PARAMETER (HREV=27.2113834D0)  ! Hartree energy (eV)
+      PARAMETER (REV=5.10998902D5)  ! Electron rest energy (eV)
+      PARAMETER (SL=137.03599976D0)  ! Speed of light (1/alpha)
+      PARAMETER (A0B2=A0B*A0B)
+      PARAMETER (TREV=REV+REV)
+      PARAMETER (PI=3.1415926535897932D0,FOURPI=4.0D0*PI)
+C
+      CHARACTER*12 SCFILE,NULL
+      CHARACTER*1 LIT10(10),LIT1,LIT2,LIT3
+      DATA LIT10/'0','1','2','3','4','5','6','7','8','9'/
+C
+      PARAMETER (NGT=650)
+      COMMON/DCSTAB/ECS,TCS1,TCS2,TH(NGT),XT(NGT),DCST(NGT),SPOL(NGT),
+     1              ERROR(NGT),NTAB
+      COMMON/CTOTCS/TOTCS,ABCS
+      DIMENSION Q2T(NGT),FQ(NGT)
+C
+      PARAMETER (NDIM=1000)
+      COMMON/CFIELD/R(NDIM),RVN(NDIM),DEN(NDIM),RVST(NDIM),NPOT
+      COMMON/FIELD/RAD(NDIM),RV(NDIM),NP
+      COMMON/FIELDI/RADI(NDIM),RVI(NDIM),RW(NDIM),IAB,NPI
+      DIMENSION RVEX(NDIM),RVPOL(NDIM)
+C
+      PARAMETER (NPC=1500,NDM=25000)
+      COMMON/WORK/XL(NDM),SA(NDM),SB(NDM),SC(NDM),SD(NDM),PL(NDM)
+      COMMON/CRMORU/CFM(NPC),CGM(NPC),DPC(NPC),DMC(NPC),
+     1              CF,CG,RUTHC,WATSC,RK2,ERRFC,ERRGC,NPC1
+      DIMENSION DENA(NPC),DENB(NPC),DENC(NPC),DEND(NPC)
+C
+C  ----  Mott DCS and spin polarization (point unscreened nucleus)
+      IF(NELEC.EQ.0.AND.MNUCL.EQ.1) THEN
+        CALL MOTTSC(IELEC,IZ,EV,IW)
+        RETURN
+      ENDIF
+C  ----  High-energy Mott-Born approximation.
+      IF(EV.GT.100.0D6.AND.IHEF.EQ.2.AND.IZ.EQ.NELEC) THEN
+        CALL HEBORN(IELEC,IZ,MNUCL,EV,IW)
+        RETURN
+      ENDIF
+C
+      WRITE(IW,1000)
+ 1000 FORMAT(1X,'#',/1X,'# Subroutine ELSEPA. Elastic scattering of ',
+     1  'electrons and positrons',/1X,'#',20X,
+     2  'by neutral atoms and positive ions')
+      IF(IELEC.EQ.-1) THEN
+        WRITE(IW,1100)
+ 1100   FORMAT(1X,'#',/1X,'# Projectile: electron')
+      ELSE
+        WRITE(IW,1200)
+ 1200   FORMAT(1X,'#',/1X,'# Projectile: positron')
+      ENDIF
+      E=EV/HREV
+      WRITE(IW,1300) EV,E
+ 1300 FORMAT(1X,'# Kinetic energy =',1P,E12.5,' eV =',
+     1       E12.5,' a.u.')
+C
+C  ****  You may wish to comment off the next condition to run the
+C  program for kinetic energies less that 10 eV. However, the results
+C  for these energies may be highly inaccurate.
+C
+      IF(EV.LT.10.0D0) THEN
+        WRITE(IW,'(''  STOP. The kinetic energy is too small.'')')
+        STOP 'The kinetic energy is too small.'
+      ENDIF
+      IF(EV.LT.100.0D0) THEN
+        WRITE(IW,'(1X,''#'',/1X,''#  ***  WARNING: Energy is '',
+     1   ''too low.'',/1X,''#'',16X,''The reliability of the '',
+     2   ''results is questionable.'')')
+      ENDIF
+C
+      IHEF0=0
+      IF(EV.GT.20.1D3*IZ.AND.IHEF.GT.0.AND.IZ.EQ.NELEC) THEN
+        IF(EV.GT.1.0D6.OR.MABS.EQ.0) THEN
+          IHEF0=1
+          GO TO 100
+        ENDIF
+      ENDIF
+C
+C  ****  Electrostatic field.
+C
+      IF(MNUCL.LT.1.OR.MNUCL.GT.4) THEN
+        WRITE(IW,*) 'ELSEPA: incorrect MNUCL value.'
+        STOP 'ELSEPA: incorrect MNUCL value.'
+      ENDIF
+      IF(MELEC.LT.1.OR.MELEC.GT.5) THEN
+        WRITE(IW,*) 'ELSEPA: incorrect MELEC value.'
+        STOP 'ELSEPA: incorrect MELEC value.'
+      ENDIF
+      CALL EFIELD(IZ,NELEC,NELEC,MNUCL,MELEC,IW)
+      ZINF=IELEC*DBLE(IZ-NELEC)
+      DO I=1,NPOT
+        RV(I)=DBLE(IELEC)*RVST(I)
+      ENDDO
+      RV(NPOT)=ZINF
+C
+C  ************  Muffin-tin model for scattering in solids.
+C
+      NMT=0
+      IF(MUFIN.EQ.1) THEN
+        WRITE(IW,1600) RMUF
+ 1600   FORMAT(1X,'#',/1X,'# Muffin-tin model: Rmt =',1P,E12.5,' cm')
+        CALL SPLINE(R,RV,SA,SB,SC,SD,0.0D0,0.0D0,NPOT)
+        CALL SPLINE(R,DEN,DENA,DENB,DENC,DEND,0.0D0,0.0D0,NPOT)
+        RMT=RMUF/A0B
+        IF(RMT.LT.R(NPOT)) THEN
+          CALL FINDI(R,RMT,NPOT,J)
+          IF(J.LT.5) STOP 'The muffin-tin radius is too small.'
+          DENRMT=DENA(J)+RMT*(DENB(J)+RMT*(DENC(J)+RMT*DEND(J)))
+        ELSE
+          RMT=R(NPOT)
+          DENRMT=DEN(NPOT)
+        ENDIF
+        RHORMT=2.0D0*DENRMT/(FOURPI*RMT**2)
+        DO I=1,NPOT
+          IF(R(I).GT.RMT) THEN
+            IF(RAD(I-1).LT.RMT*0.9999999D0) THEN
+              NP=I
+              RAD(NP)=RMT
+            ELSE
+              NP=I-1
+              RAD(NP)=RMT
+            ENDIF
+            RC1=RMT
+            CALL FINDI(R,RC1,NPOT,J)
+            V1=SA(J)+RC1*(SB(J)+RC1*(SC(J)+RC1*SD(J)))
+            DEN1=DENA(J)+RC1*(DENB(J)+RC1*(DENC(J)+RC1*DEND(J)))
+            RV(NP)=2.0D0*V1
+            DEN(NP)=2.0D0*DEN1
+            RVST(NP)=RV(NP)/DBLE(IELEC)
+            GO TO 1
+          ELSE
+            RAD(I)=R(I)
+C
+            RC1=R(I)
+            FD1=FOURPI*RC1**2
+            V1=RV(I)
+            DEN1=DEN(I)
+C
+            RC2=2.0D0*RMT-R(I)
+            FD2=FOURPI*RC2**2
+            CALL FINDI(R,RC2,NPOT,J)
+            V2=SA(J)+RC2*(SB(J)+RC2*(SC(J)+RC2*SD(J)))
+            DEN2=DENA(J)+RC2*(DENB(J)+RC2*(DENC(J)+RC2*DEND(J)))
+C
+            IF(I.GT.1) THEN
+              RV(I)=V1+RC1*(V2/RC2)
+              DEN(I)=DEN1+FD1*(DEN2/FD2)
+            ELSE
+              RV(I)=V1
+              DEN(I)=DEN1
+            ENDIF
+          ENDIF
+          RVST(I)=RV(I)/DBLE(IELEC)
+        ENDDO
+        NP=NPOT
+    1   CONTINUE
+C
+C  ****  Ensure proper normalization of the muffin-tin electron density.
+C
+        SUM=RMOM(RAD,DEN,NP,0)
+        RHOU=(NELEC-SUM)/(FOURPI*RMT**3/3.0D0)
+        DO I=1,NP
+          DEN(I)=DEN(I)+RHOU*FOURPI*RAD(I)**2
+        ENDDO
+        RHORMT=RHORMT+RHOU
+        SUM=RMOM(RAD,DEN,NP,0)
+        WRITE(6,*) 'Electron density normalization =',SUM
+C
+        NMT=NP
+        E=E-RV(NMT)/RAD(NMT)
+        DO I=2,NMT
+          RV(I)=RV(I)-RV(NMT)*RAD(I)/RAD(NMT)
+          RVST(I)=RVST(I)-RVST(NMT)*RAD(I)/RAD(NMT)
+        ENDDO
+        IF(NP.LT.NPOT) THEN
+          NP=NP+1
+          DO I=NP,NPOT
+            IF(I.EQ.NP) RAD(I)=RAD(I-1)
+            RV(I)=0.0D0
+            RVST(I)=0.0D0
+            DEN(I)=0.0D0
+          ENDDO
+        ENDIF
+      ELSE
+        NP=NPOT
+        DO I=1,NPOT
+          RAD(I)=R(I)
+        ENDDO
+      ENDIF
+C
+C  ************  Exchange correction for electrons.
+C
+      IF(IELEC.EQ.-1.AND.MEXCH.NE.0) THEN
+        IF(MEXCH.EQ.1) THEN
+C  ****  Furness-McCarthy exchange potential.
+          WRITE(IW,1500)
+ 1500     FORMAT(1X,'#',/1X,'# Furness-McCarthy exchange',
+     1      ' potential')
+          DO I=2,NP
+            AUX=RAD(I)*E*(1.0D0+EV/TREV)+RVST(I)
+            AUX2=AUX*AUX
+            IF(DEN(I).GT.1.0D-5*AUX2) THEN
+              RVEX(I)=0.5D0*(AUX-SQRT(AUX2+DEN(I)))
+            ELSE
+              T=DEN(I)/AUX2
+              RVEX(I)=-0.5D0*AUX*T*(0.5D0-T*(0.125D0-T*0.065D0))
+            ENDIF
+            RV(I)=RV(I)+RVEX(I)
+          ENDDO
+        ELSE IF(MEXCH.EQ.2) THEN
+C  ****  Thomas-Fermi exchange potential.
+          WRITE(IW,1400)
+ 1400     FORMAT(1X,'#',/1X,'# Thomas-Fermi exchange potential')
+          DO I=1,NP
+            RHO=DEN(MAX(2,I))/(FOURPI*RAD(MAX(2,I))**2)
+            SKF=(3.0D0*PI*PI*RHO)**3.333333333333333D-1
+            EF=0.5D0*SKF*SKF
+            SKL=SQRT(2.0D0*(E*(1.0D0+EV/TREV)+EF))
+            X=SKF/SKL
+            IF(X.LT.0.001D0) THEN
+              FX=(2.0D0/3.0D0)*X**3
+            ELSE
+              FX=X-0.5D0*(1.0D0-X*X)*LOG(ABS((1.0D0+X)/(1.0D0-X)))
+            ENDIF
+            RVEX(I)=-(SKL/PI)*FX*RAD(I)
+            RV(I)=RV(I)+RVEX(I)
+          ENDDO
+        ELSE IF(MEXCH.EQ.3) THEN
+C  ****  Riley-Truhlar exchange potential.
+          WRITE(IW,1501)
+ 1501     FORMAT(1X,'#',/1X,'# Riley-Truhlar exchange potential')
+          DO I=1,NP
+            AUX=4.0D0*(RAD(I)*E*(1.0D0+EV/TREV)+RVST(I))
+            IF(AUX.GT.1.0D-16*DEN(I)) THEN
+              RVEX(I)=-DEN(I)/AUX
+              RV(I)=RV(I)+RVEX(I)
+            ENDIF
+          ENDDO
+        ELSE
+          WRITE(IW,*) 'ELSEPA: incorrect MEXCH value.'
+          STOP 'ELSEPA: incorrect MEXCH value.'
+        ENDIF
+        IF(NMT.GT.1) THEN
+          E=E-RV(NMT)/RAD(NMT)
+          DO I=2,NMT
+            RV(I)=RV(I)-RAD(I)*(RV(NMT)/RAD(NMT))
+            RVEX(I)=RVEX(I)-RAD(I)*(RVEX(NMT)/RAD(NMT))
+          ENDDO
+        ENDIF
+      ELSE
+        DO I=1,NP
+          RVEX(I)=0.0D0
+        ENDDO
+      ENDIF
+C
+C  ********  Absorption potential (local density approximation).
+C
+      IF(MABS.EQ.1.AND.VABSA.GT.1.0D-12.AND.EV.LE.1.0D6) THEN
+        IAB=1
+        WRITE(IW,1502) VABSD,VABSA
+ 1502   FORMAT(1X,'#',/1X,'# LDA absorption potential (only electr',
+     1    'on-hole excitations):',/1X,'#',
+     2    27X,'Delta =',1P,E12.5,' eV',/1X,'#',28X,'Aabs =',E12.5)
+        DELTA=VABSD/HREV
+        AABS=VABSA
+C
+        RADI(1)=RAD(1)
+        RVI(1)=RV(1)
+        RW(1)=0.0D0
+        RVPOL(1)=0.0D0
+        DO I=2,NP
+          RADI(I)=RAD(I)
+          RVI(I)=RV(I)
+          RHO=DEN(I)/(FOURPI*RAD(I)**2)
+          EKIN=E-RV(I)/RAD(I)
+          IF(RHO.GT.1.0D-16.AND.EKIN.GT.DELTA) THEN
+            VEL=SQRT(2.0D0*EKIN)
+            EKEV=EKIN*HREV
+            FREL=SQRT(2.0D0*(EKEV+REV)**2/(REV*(EKEV+2.0D0*REV)))
+            CALL XSFEG(RHO,DELTA,IELEC,EKIN,0,XSEC,2)
+            RW(I)=-0.5D0*VEL*RHO*XSEC*RAD(I)*AABS*FREL
+          ELSE
+            RW(I)=0.0D0
+          ENDIF
+          RVPOL(I)=0.0D0
+          WRITE(6,1503) I,RADI(I),RW(I)
+ 1503     FORMAT(1X,'i=',I4,',   r=',1P,E12.5,',   r*Wabs= ',E12.5)
+        ENDDO
+        NPI=NP
+      ELSE
+        IAB=0
+        DO I=1,NP
+          RADI(I)=RAD(I)
+          RVI(I)=RV(I)
+          RW(I)=0.0D0
+          RVPOL(I)=0.0D0
+        ENDDO
+        NPI=NP
+      ENDIF
+C
+C  ****  We add a 'constant' tail to the potential to extend the grid
+C  up to a point where irregular Coulomb functions can be be calculated.
+C
+      IF((MCPOL.NE.1.AND.MCPOL.NE.2).OR.EV.GT.1.0D4) THEN
+        IF(NP.LT.NDIM-4) THEN
+          IF(RAD(NP)-RAD(NP-1).LT.1.0D-16) THEN
+            I=NP
+            RAD(I)=RAD(I-1)
+            RADI(I)=RADI(I-1)
+          ELSE
+            I=NP+1
+            RAD(I)=RAD(I-1)
+            RADI(I)=RADI(I-1)
+            RV(I)=RV(I-1)
+          ENDIF
+          RV(I)=ZINF
+          RVI(I)=RV(I)
+          DEN(I)=0.0D0
+          RVEX(I)=0.0D0
+          RVPOL(I)=0.0D0
+          RW(I)=0.0D0
+          IST=I+1
+          NADD=1
+          DO I=IST,NDIM
+            NADD=NADD+1
+            RAD(I)=2.0D0*RAD(I-1)
+            RADI(I)=2.0D0*RADI(I-1)
+            RV(I)=ZINF
+            RVI(I)=RV(I)
+            DEN(I)=0.0D0
+            RVEX(I)=0.0D0
+            RVPOL(I)=0.0D0
+            RW(I)=0.0D0
+            NP=I
+            NPI=I
+            IF(RAD(I).GT.1.0D4.AND.NADD.GT.4) GO TO 2
+          ENDDO
+        ELSE
+          STOP 'Not enough memory space 1.'
+        ENDIF
+    2   CONTINUE
+      ELSE IF(MCPOL.EQ.1) THEN
+C
+C  ************  Atomic polarizability correction.
+C
+C  ****  Buckingham empirical potential.
+        WRITE(IW,1700) VPOLA,VPOLB
+ 1700   FORMAT(1X,'#',/1X,'# Correlation-polarization potential (Buc',
+     1    'kingham):',/1X,'#',27X,'Alpha =',1P,E12.5,' cm**3',
+     2     /1X,'#',28X,'Bpol =',E12.5)
+        IF(VPOLB.LT.0.01D0) THEN
+          WRITE(IW,*) 'ELSEPA: VPOLB cannot be less than 0.01.'
+          STOP 'ELSEPA: VPOLB cannot be less than 0.01.'
+        ENDIF
+        ALPHA=VPOLA/A0B**3
+        D2=SQRT(0.5D0*ALPHA*VPOLB**2/DBLE(IZ)**3.333333333333333D-1)
+        NPOL=NP
+        DO I=1,NPOL
+          VPOL=-0.5D0*ALPHA/(RAD(I)**2+D2)**2
+          RVPOL(I)=VPOL*RAD(I)
+          RV(I)=RV(I)+RVPOL(I)
+          RVI(I)=RV(I)
+        ENDDO
+        IF(NPOL.LT.NDIM-5) THEN
+          DO I=NPOL+1,NDIM-5
+            RAD(I)=1.25D0*RAD(I-1)
+            RADI(I)=RAD(I)
+            VPOL=-0.5D0*ALPHA/(RAD(I)**2+D2)**2
+            RVPOL(I)=VPOL*RAD(I)
+            RV(I)=ZINF+RVPOL(I)
+            RVI(I)=RV(I)
+            DEN(I)=0.0D0
+            RVEX(I)=0.0D0
+            RW(I)=0.0D0
+            NP=I
+            NPI=I
+            IF(ABS(VPOL).LT.1.0D-6*MAX(E,1.0D1*ABS(ZINF)/RAD(I))
+     1        .AND.RAD(I).GT.50.0D0) GO TO 3
+          ENDDO
+        ENDIF
+        STOP 'Not enough memory space 2.'
+    3   CONTINUE
+        IF(NP.LT.NDIM-4) THEN
+          I=NP+1
+          RAD(I)=RAD(I-1)
+          RADI(I)=RADI(I-1)
+          RV(I)=ZINF
+          RVI(I)=RV(I)
+          DEN(I)=0.0D0
+          RVEX(I)=0.0D0
+          RW(I)=0.0D0
+          RVPOL(I)=0.0D0
+          DO I=NP+2,NDIM
+            RAD(I)=2.0D0*RAD(I-1)
+            RADI(I)=2.0D0*RADI(I-1)
+            RV(I)=RV(I-1)
+            RVI(I)=RV(I)
+            DEN(I)=0.0D0
+            RVEX(I)=0.0D0
+            RW(I)=0.0D0
+            RVPOL(I)=0.0D0
+            NP=I
+            NPI=I
+            IF(RAD(I).GT.1.0D4) GO TO 33
+          ENDDO
+        ELSE
+          STOP 'Not enough memory space 3.'
+        ENDIF
+   33   CONTINUE
+C
+      ELSE IF(MCPOL.EQ.2) THEN
+C  ****  LDA correlation-polarization potential.
+        WRITE(IW,1701) VPOLA,VPOLB
+ 1701   FORMAT(1X,'#',/1X,'# Correlation-polarization potential (LDA',
+     1    '):',/1X,'#',27X,'Alpha =',1P,E12.5,' cm**3',
+     2     /1X,'#',28X,'Bpol =',E12.5)
+        IF(VPOLB.LT.0.01D0) THEN
+          WRITE(IW,*) 'ELSEPA: VPOLB cannot be less than 0.01.'
+          STOP 'ELSEPA: VPOLB cannot be less than 0.01.'
+        ENDIF
+        ALPHA=VPOLA/A0B**3
+        D2=SQRT(0.5D0*ALPHA*VPOLB**2/DBLE(IZ)**3.333333333333333D-1)
+        NPOL=NP
+        IMODE=0
+        IF(MUFIN.NE.1) THEN
+          DO I=NPOL,1,-1
+            RIP=RAD(MAX(2,I))
+            RHO=DEN(MAX(2,I))/(FOURPI*RIP**2)
+            VCO=VCPOL(IELEC,RHO)
+            VPAS=-0.5D0*ALPHA/(RIP**2+D2)**2
+            IF(IMODE.EQ.0) THEN
+              VPOL=VPAS
+              IF(VCO.LT.VPAS) IMODE=1
+            ELSE
+              VPOL=MAX(VCO,VPAS)
+            ENDIF
+            RVPOL(I)=VPOL*RAD(I)
+            RV(I)=RV(I)+RVPOL(I)
+            RVI(I)=RV(I)
+          ENDDO
+          IF(IMODE.EQ.0) THEN
+            WRITE(IW,1702)
+            WRITE(6,1702)
+ 1702       FORMAT(1X,'#',/1X,'# ERROR: The correlation and pol',
+     1        'arization potentials do not cross.')
+            STOP
+          ENDIF
+          VCOUT=-1.0D16
+        ELSE
+          DO I=1,NPOL
+            RIP=RAD(MAX(2,I))
+            RHO=DEN(MAX(2,I))/(FOURPI*RIP**2)
+            IF(RHO.LT.1.0D-35) RHO=RHORMT
+            VCO=VCPOL(IELEC,RHO)
+            VPAS=-0.5D0*ALPHA/(RIP**2+D2)**2
+            VPOL=MAX(VCO,VPAS)
+            RVPOL(I)=VPOL*RAD(I)
+            RV(I)=RV(I)+RVPOL(I)
+            RVI(I)=RV(I)
+          ENDDO
+          VCOUT=MAX(VCPOL(IELEC,RHORMT),-0.5D0*ALPHA/(RMT**2+D2)**2)
+        ENDIF
+C
+        IF(NPOL.LT.NDIM-5) THEN
+          DO I=NPOL+1,NDIM-5
+            IF(MUFIN.EQ.1.AND.IMODE.EQ.0) THEN
+              RAD(I)=RAD(I-1)+0.05D0
+            ELSE
+              RAD(I)=1.25D0*RAD(I-1)
+            ENDIF
+            RADI(I)=RAD(I)
+            VPOL=-0.5D0*ALPHA/(RAD(I)**2+D2)**2
+            IF(IMODE.EQ.0) THEN
+              IF(VPOL.GT.VCOUT) IMODE=1
+              VPOL=MAX(VCOUT,VPOL)
+            ENDIF
+            RVPOL(I)=VPOL*RAD(I)
+            RV(I)=ZINF+RVPOL(I)
+            RVI(I)=RV(I)
+            DEN(I)=0.0D0
+            RVEX(I)=0.0D0
+            RW(I)=0.0D0
+            NP=I
+            NPI=I
+            IF(ABS(VPOL).LT.1.0D-6*MAX(E,1.0D1*ABS(ZINF)/RAD(I))
+     1        .AND.RAD(I).GT.50.0D0) GO TO 34
+          ENDDO
+        ENDIF
+        STOP 'Not enough memory space 4.'
+   34   CONTINUE
+        IF(NP.LT.NDIM-4) THEN
+          I=NP+1
+          RAD(I)=RAD(I-1)
+          RADI(I)=RADI(I-1)
+          RV(I)=ZINF
+          DEN(I)=0.0D0
+          RVI(I)=RV(I)
+          RVEX(I)=0.0D0
+          RW(I)=0.0D0
+          RVPOL(I)=0.0D0
+          DO I=NP+2,NDIM
+            RAD(I)=2.0D0*RAD(I-1)
+            RADI(I)=2.0D0*RADI(I-1)
+            RV(I)=RV(I-1)
+            RVI(I)=RV(I)
+            DEN(I)=0.0D0
+            RVEX(I)=0.0D0
+            RW(I)=0.0D0
+            RVPOL(I)=0.0D0
+            NP=I
+            NPI=I
+            IF(RAD(I).GT.1.0D4) GO TO 35
+          ENDDO
+        ELSE
+          STOP 'Not enough memory space 5.'
+        ENDIF
+   35   CONTINUE
+      ENDIF
+C
+C  ****  At high energies, we compute the DCS for scattering by the bare
+C  (finite) nucleus and multiply it by a pre-evaluated screening factor.
+C
+  100 CONTINUE
+      IF(IHEF0.EQ.1) THEN
+        IAB=0
+        WRITE(IW,1800)
+ 1800   FORMAT(1X,'#',/1X,'# WARNING: High-energy factorization',
+     1    ' with free-atom DF screening.',/1X,'#',
+     2    10X,'Absorption, polarization and exchange corrections are',
+     3    /1X,'#',10X,'switched off.',/1X,'#',10X,
+     4    'Phase shifts are calculated for the bare nucleus.'/1X,'#',
+     5    10X,'Scattering amplitudes are not evaluated.')
+C  ****  Read screening function from data files.
+        JT=IZ
+        J1=JT-10*(JT/10)
+        JT=(JT-J1)/10
+        J2=JT-10*(JT/10)
+        JT=(JT-J2)/10
+        J3=JT-10*(JT/10)
+        LIT1=LIT10(J1+1)
+        LIT2=LIT10(J2+1)
+        LIT3=LIT10(J3+1)
+        SCFILE='z_'//LIT3//LIT2//LIT1//'.dfs'
+        OPEN(UNIT=99,FILE=SCFILE,STATUS='OLD',ERR=4)
+        READ(99,'(1X,A1)') NULL
+        READ(99,'(1X,A1)') NULL
+        READ(99,'(1X,A1)') NULL
+        NQS=0
+        DO I=1,NGT
+          READ(99,*,END=4) Q2T(I),FQ(I)
+          NQS=I
+        ENDDO
+    4   CONTINUE
+        CLOSE(UNIT=99)
+        IF(NQS.EQ.0) THEN
+          WRITE(6,*) 'ELSEPA: I/O error. SCFILE does not exist.'
+          GO TO 5
+        ENDIF
+C        (The number of atomic electrons is set to zero)
+        CALL EFIELD(IZ,NELEC,0,MNUCL,MELEC,IW)
+        DO I=1,NPOT
+          RAD(I)=R(I)
+          RV(I)=DFLOAT(IELEC)*RVN(I)
+        ENDDO
+        RV(NPOT)=DFLOAT(IELEC)*DFLOAT(IZ)
+        NP=NPOT
+C  ****  A constant tail is appended to the potential table...
+        IF(NP.LT.NDIM-4) THEN
+          I=NP+1
+          RAD(I)=RAD(I-1)
+          RV(I)=RV(I-1)
+          DO I=NP+2,NDIM
+            RAD(I)=2.0D0*RAD(I-1)
+            RV(I)=RV(I-1)
+            NP=I
+            IF(RAD(I).GT.1.0D4) GO TO 5
+          ENDDO
+        ELSE
+          STOP 'Not enough memory space 6'
+        ENDIF
+      ENDIF
+    5 CONTINUE
+C
+      IF(IWR.GT.0) THEN
+        OPEN(99,FILE='scfield.dat')
+        WRITE(99,3001)
+ 3001   FORMAT(1X,'#  Scattering field.',/1X,'#  All quantities in',
+     1    ' atomic units (a.u.), unless otherwise indicated.')
+        IF(IELEC.EQ.-1) THEN
+          WRITE(99,3002) IZ,NELEC
+ 3002     FORMAT(1X,'#  Z =',I4,', NELEC =',I4,
+     1      ',   projectile: electron')
+        ELSE
+          WRITE(99,3003) IZ,NELEC
+ 3003     FORMAT(1X,'#  Z =',I4,', NELEC =',I4,
+     1      ',   projectile: positron')
+        ENDIF
+        WRITE(99,3004) EV/HREV,EV
+ 3004   FORMAT(1X,'#  Kinetic energy =',1P,E12.5,' a.u. =',
+     1      E12.5,' eV',/1X,'#')
+        IF(NMT.GT.0) THEN
+          WRITE(99,3005) NMT,RAD(NMT)
+ 3005     FORMAT(1X,'#  Muffin-tin radius = RAD(',I3,') =',
+     1       1P,E12.5,' a.u.')
+          WRITE(99,3006) EV/HREV-E,(EV/HREV-E)*HREV
+ 3006     FORMAT(1X,'#  Zero-energy shift = ',1P,E12.5,
+     1       ' a.u. = ',E12.5,' eV')
+          WRITE(99,3007) E,E*HREV
+ 3007     FORMAT(1X,'#  Effective kinetic energy =',1P,E12.5,
+     1       ' a.u. =',E12.5,' eV',/1X,'#')
+        ENDIF
+        WRITE(99,3008)
+ 3008   FORMAT(1X,'#',3X,'i',7X,'r',11X,'r*V',9X,'r*Vst',8X,'r*Vex',7X,
+     1        'r*Vpol',7X,'r*Wabs',8X,'rho_e',/1X,'#',96('-'))
+        DO I=1,NP
+          RHO=DEN(MAX(2,I))/(FOURPI*RAD(MAX(2,I))**2)
+          WRITE(99,'(2X,I4,1P,7E13.5)') I,RAD(I),RV(I),
+     1      IELEC*RVST(I),RVEX(I),RVPOL(I),RW(I),RHO
+        ENDDO
+        CLOSE(99)
+      ENDIF
+C
+C  ************  Partial-wave analysis.
+C
+      NDELTA=25000
+      IF(IAB.EQ.0) THEN
+        IF(IHEF0.EQ.1) THEN
+          CALL DPWA0(EV,NDELTA,1)
+        ELSE
+          IF(EV.LT.1.001D3) THEN
+            ISCH=1
+          ELSE
+            ISCH=2
+          ENDIF
+          IF(MCPOL.GT.0) ISCH=1
+          CALL DPWA0(EV,NDELTA,ISCH)
+        ENDIF
+        TOTCS=ECS
+        ABCS=0.0D0
+      ELSE
+        IF(EV.LT.1.001D3) THEN
+          ISCH=1
+        ELSE
+          ISCH=2
+        ENDIF
+        IF(MCPOL.GT.0.OR.MUFIN.EQ.1) ISCH=1
+        CALL DPWAI0(EV,TOTCS,ABCS,NDELTA,ISCH)
+      ENDIF
+C
+C  ************  DCS table.
+C
+      IF(IHEF0.EQ.1) THEN
+        NTABT=NTAB
+        DO I=1,NTAB
+C  ****  Screening correction and check for numerical artifacts.
+          Q2=4.0D0*RK2*XT(I)
+          IF(Q2.LE.Q2T(NQS)) THEN
+            CALL FINDI(Q2T,Q2,NQS,J)
+            F=FQ(J)+(FQ(J+1)-FQ(J))*(Q2-Q2T(J))/(Q2T(J+1)-Q2T(J))
+          ELSE
+            F=1.0D0
+          ENDIF
+          IF(TH(I).GT.1.0D0.AND.ERROR(I).LT.1.0D-2) THEN
+            DCST(I)=DCST(I)*(Q2*F/(1.0D0+Q2))**2
+          ELSE IF(TH(I).LE.10.0D0) THEN
+            THRAD=TH(I)*PI/180.0D0
+            RMR=DPWAC(THRAD)
+            DCST(I)=RUTHC*F*F*RMR/(1.0D0+Q2)**2
+            ERROR(I)=1.0D-5
+          ELSE
+            IF(ERROR(I).GT.1.0D-2) THEN
+              NTABT=I-1
+              GO TO 6
+            ENDIF
+          ENDIF
+          SPOL(I)=0.0D0
+        ENDDO
+    6   CONTINUE
+        IF(NTABT.LT.NTAB) THEN
+          DO I=NTABT,NTAB
+            DCST(I)=1.0D-45
+            ERROR(I)=1.0D0
+          ENDDO
+        ENDIF
+      ENDIF
+C
+C  ****  Small-angle DCS for ions.
+C
+      IMATCH=1
+      IF(IZ.NE.NELEC) THEN
+        DO I=126,NTAB
+          IF(ERROR(I).LT.5.0D-4) THEN
+            IMATCH=I
+            GO TO 7
+          ENDIF
+        ENDDO
+    7   CONTINUE
+        WRITE(IW,2112) TH(IMATCH)
+ 2112   FORMAT(1X,'#',/1X,'# WARNING: Partial-wave scattering amplit',
+     1    'udes and DCSs are calculated',/1X,'#',10X,
+     2    'only for THETA .gt.',1P,E10.3,' deg')
+      ENDIF
+C
+C  ****  Integrated cross sections.
+C
+      IF(DCST(1).LT.1.0D-35) WRITE(IW,2012) DMAX1(0.5D0,TH(IMATCH))
+ 2012 FORMAT(1X,'#',/1X,'# WARNING: DCSs are integrated only for',
+     1  ' THETA .gt.',1P,E10.3,' deg')
+      ECS0=FOURPI*RMOM(XT,DCST,NTAB,0)
+      ECS1=FOURPI*RMOM(XT,DCST,NTAB,1)
+      ECS2=FOURPI*RMOM(XT,DCST,NTAB,2)
+      ECS=ECS0
+      TCS1=2.0D0*ECS1
+      TCS2=6.0D0*(ECS1-ECS2)
+      WRITE(IW,2013) ECS,ECS/A0B2
+ 2013 FORMAT(1X,'#',/1X,'# Total elastic cross section =',1P,
+     1     E12.5,' cm**2 =',E12.5,' a0**2')
+      WRITE(IW,2014) TCS1,TCS1/A0B2
+ 2014 FORMAT(1X,'# 1st transport cross section =',1P,
+     1     E12.5,' cm**2 =',E12.5,' a0**2')
+      WRITE(IW,2015) TCS2,TCS2/A0B2
+ 2015 FORMAT(1X,'# 2nd transport cross section =',1P,
+     1     E12.5,' cm**2 =',E12.5,' a0**2',/1X,'#')
+      IF(IAB.EQ.1.AND.IZ.EQ.NELEC) THEN
+        WRITE(IW,2016) ABCS,ABCS/A0B2
+ 2016   FORMAT(1X,'#    Absorption cross section =',1P,
+     1     E12.5,' cm**2 =',E12.5,' a0**2')
+        WRITE(IW,2017) TOTCS,TOTCS/A0B2
+ 2017   FORMAT(1X,'#   Grand total cross section =',1P,
+     1     E12.5,' cm**2 =',E12.5,' a0**2',/1X,'#')
+      ENDIF
+C
+      ECUT=MAX(20.0D3*IZ,2.0D6)
+      WRITE(IW,'(1X,''#'')')
+      WRITE(IW,'(1X,''# Differential cross section:'',23X,
+     1  ''MU=(1-COS(THETA))/2'')')
+      WRITE(IW,'(1X,''#'',/1X,''#  THETA'',8X,''MU'',10X,''DCS'',
+     1  10X,''DCS'',8X,''Sherman'',6X,''error''/1X,''#  (deg)'',
+     2  17X,''(cm**2/sr)'',3X,''(a0**2/sr)'',4X,''function'',
+     3  /1X,''#'',70(''-''))')
+C
+      DO I=1,NTAB
+        WRITE(IW,2018) TH(I),XT(I),DCST(I),DCST(I)/A0B2,SPOL(I),ERROR(I)
+      ENDDO
+ 2018 FORMAT(1X,1P,E10.3,E13.5,3E13.5,E9.1)
+C
+C  ****  Scattering amplitudes.
+C
+      IF(IWR.GT.1) THEN
+        OPEN(99,FILE='scatamp.dat')
+        WRITE(99,'(1X,''#  Scattering amplitudes (in cm)'',
+     1    6X,''MU=(1-cos(TH))/2'')')
+        IF(IELEC.EQ.-1) THEN
+          WRITE(99,3010) IZ
+ 3010     FORMAT(1X,'#  Z =',I4,',   projectile: electron')
+        ELSE
+          WRITE(99,3011) IZ
+ 3011     FORMAT(1X,'#  Z =',I4,',   projectile: positron')
+        ENDIF
+        WRITE(99,3012) EV
+ 3012   FORMAT(1X,'#  Kinetic energy =',1P,E12.5,' eV',/1X,'#')
+        WRITE(99,'(1X,''# TH (deg)'',6X,''MU'',10X,''Re(F)'',8X,
+     1    ''Im(F)'',8X,''Re(G)'',8X,''Im(G)'',/1X,''#'',
+     2    74(''-''))')
+        IF(IHEF0.NE.0) RETURN
+        DO I=1,NTAB
+          THRAD=TH(I)*PI/180.0D0
+          IF(EV.LT.ECUT.OR.IHEF0.EQ.0) THEN
+            CALL DPWA(THRAD,CF,CG,DCS,SPL,ERRF,ERRG)
+          ELSE
+            CF=0.0D0
+            CG=0.0D0
+          ENDIF
+          WRITE(99,3013) TH(I),XT(I),CF,CG
+        ENDDO
+ 3013   FORMAT(1X,1P,E10.3,E13.5,4E13.5)
+        CLOSE(99)
+      ENDIF
+C
+      RETURN
+      END
+C  *********************************************************************
+C                       SUBROUTINE EFIELD
+C  *********************************************************************
+      SUBROUTINE EFIELD(IZ,NELEC,N,MNUCL,MELEC,IW)
+C
+C     Electrostatic field of atoms and ions.
+C
+C  Input parameters:
+C     IZ ....... atomic number (INTEGER).
+C     NELEC .... number of electrons (INTEGER, .LE.IZ).
+C     N ........ number of electrons used to determine the scattering
+C                amplitudes (when the high energy factorization is used,
+C                N is set equal to zero).
+C     MNUCL .... nuclear density model (INTEGER).
+C                 1 --> point nucleus,
+C                 2 --> uniform distribution,
+C                 3 --> Fermi distribution,
+C                 4 --> Helm's uniform-uniform distribution.
+C     MELEC .... electron density model (INTEGER).
+C                 1 --> TFM analytical density,
+C                 2 --> TFD analytical density,
+C                 3 --> DHFS analytical density,
+C                 4 --> DF density from pre-evaluated files,
+C                 5 --> density read from file 'density.usr'.
+C    IW ........ output unit (to be defined in the main program).
+C
+C  Output (through common block /CFIELD/):
+C     R(I) ..... radial grid points. R(1)=0.0D0.
+C     RVN(I) ... nuclear potential times R.
+C     DEN(I) ... radial electron density, i.e. the electron density
+C                multiplied by 4*PI*R**2.
+C     RVST(I) ... atomic electrostatic potential (nuclear+electronic)
+C                times R.
+C     NPOT ..... number of grid points where the potential function is
+C                tabulated. For I.GT.NPOT, RVST(I) is set equal to
+C                RVST(NPOT).
+C
+      IMPLICIT DOUBLE PRECISION (A-H,O-Z), INTEGER*4 (I-N)
+      CHARACTER*1 LIT10(10),LIT1,LIT2,LIT3
+      CHARACTER*12 ELFILE,NULL
+      CHARACTER*2 LSYMBL(103)
+C
+C  ****  Set IWR=1 to print the electrostatic potential on a file.
+      PARAMETER (IWR=0)
+C
+      PARAMETER (A0B=5.291772083D-9)  ! Bohr radius (cm)
+      PARAMETER (HREV=27.2113834D0)  ! Hartree energy (eV)
+      PARAMETER (F2BOHR=1.0D-13/A0B)
+      PARAMETER (A0B2=A0B*A0B)
+      PARAMETER (PI=3.1415926535897932D0, FOURPI=4.0D0*PI)
+C
+      PARAMETER (NDIM=1000,NDIN=NDIM-4)
+      DIMENSION DIFR(NDIM),DENN(NDIM),RVE(NDIM),ELAW(103)
+      COMMON/CFIELD/R(NDIM),RVN(NDIM),DEN(NDIM),RVST(NDIM),NPOT
+      PARAMETER (NPPG=NDIM+1,NPTG=NDIM+NPPG)
+      COMMON/STORE/AUX(NPTG),A(NPTG),B(NPTG),C(NPTG),D(NPTG)
+C
+      DATA LIT10/'0','1','2','3','4','5','6','7','8','9'/
+C
+      DATA LSYMBL       /' H','He','Li','Be',' B',' C',' N',' O',
+     1    ' F','Ne','Na','Mg','Al','Si',' P',' S','Cl','Ar',' K',
+     2    'Ca','Sc','Ti',' V','Cr','Mn','Fe','Co','Ni','Cu','Zn',
+     3    'Ga','Ge','As','Se','Br','Kr','Rb','Sr',' Y','Zr','Nb',
+     4    'Mo','Tc','Ru','Rh','Pd','Ag','Cd','In','Sn','Sb','Te',
+     5    ' I','Xe','Cs','Ba','La','Ce','Pr','Nd','Pm','Sm','Eu',
+     6    'Gd','Tb','Dy','Ho','Er','Tm','Yb','Lu','Hf','Ta',' W',
+     7    'Re','Os','Ir','Pt','Au','Hg','Tl','Pb','Bi','Po','At',
+     8    'Rn','Fr','Ra','Ac','Th','Pa',' U','Np','Pu','Am','Cm',
+     9    'Bk','Cf','Es','Fm','Md','No','Lr'/
+      DATA ELAW     /1.007900D0,4.002600D0,6.941000D0,9.012200D0,
+     1    1.081100D1,1.201070D1,1.400670D1,1.599940D1,1.899840D1,
+     2    2.017970D1,2.298980D1,2.430500D1,2.698150D1,2.808550D1,
+     3    3.097380D1,3.206600D1,3.545270D1,3.994800D1,3.909830D1,
+     4    4.007800D1,4.495590D1,4.786700D1,5.094150D1,5.199610D1,
+     5    5.493800D1,5.584500D1,5.893320D1,5.869340D1,6.354600D1,
+     6    6.539000D1,6.972300D1,7.261000D1,7.492160D1,7.896000D1,
+     7    7.990400D1,8.380000D1,8.546780D1,8.762000D1,8.890590D1,
+     8    9.122400D1,9.290640D1,9.594000D1,9.890630D1,1.010700D2,
+     9    1.029055D2,1.064200D2,1.078682D2,1.124110D2,1.148180D2,
+     1    1.187100D2,1.217600D2,1.276000D2,1.269045D2,1.312900D2,
+     1    1.329054D2,1.373270D2,1.389055D2,1.401160D2,1.409076D2,
+     2    1.442400D2,1.449127D2,1.503600D2,1.519640D2,1.572500D2,
+     3    1.589253D2,1.625000D2,1.649303D2,1.672600D2,1.689342D2,
+     4    1.730400D2,1.749670D2,1.784900D2,1.809479D2,1.838400D2,
+     5    1.862070D2,1.902300D2,1.922170D2,1.950780D2,1.969666D2,
+     6    2.005900D2,2.043833D2,2.072000D2,2.089804D2,2.089824D2,
+     7    2.099871D2,2.220176D2,2.230197D2,2.260254D2,2.270277D2,
+     8    2.320381D2,2.310359D2,2.380289D2,2.370482D2,2.440642D2,
+     9    2.430614D2,2.470000D2,2.470000D2,2.510000D2,2.520000D2,
+     1    2.570000D2,2.580000D2,2.590000D2,2.620000D2/
+C
+      IF(IZ.LE.0) STOP 'Negative atomic number'
+      IF(IZ.GT.103) STOP 'Atomic number larger than 103'
+      Z=DBLE(IZ)
+      AW=ELAW(IZ)
+      IF(IZ.GT.0) THEN
+        WRITE(IW,1001) LSYMBL(IZ),IZ,AW
+ 1001   FORMAT(1X,'#',/1X,'# Element: ',A2,',  Z = ',I3,
+     1    ',  atomic weight =',1P,E12.5,' g/mol')
+      ELSE
+        WRITE(IW,'(1X,''#'',/1X,
+     1    ''# Only polarization potential'')')
+      ENDIF
+C
+C  ************  Nuclear electrostatic potential (times R).
+C
+      IF(MNUCL.EQ.1.OR.IZ.EQ.0) THEN
+        WRITE(IW,1002)
+ 1002   FORMAT(1X,'#',/1X,'# Nuclear model: point charge')
+        CALL SGRID(R,DIFR,1.0D-6,100.0D0,0.5D0*DBLE(NDIN),NDIN)
+        DO I=1,NDIN
+          RVN(I)=Z
+          DENN(I)=0.0D0
+        ENDDO
+        GO TO 10
+      ELSE IF (MNUCL.EQ.2) THEN
+C  ****  The factor F2BOHR=1.889726D-5 transforms from fm to Bohr.
+        R1=1.07D0*F2BOHR*AW**0.3333333333333333D0
+        R2=2.00D0*F2BOHR
+        R1=R1*DSQRT((1.0D0+2.5D0*(R2/R1)**2)
+     1             /(1.0D0+0.75D0*(R2/R1)**2))
+        R0=R1/10.0D0
+        CALL SGRID(R,DIFR,R0,100.0D0,0.5D0*DBLE(NDIN),NDIN)
+        WRITE(IW,1004) R1*A0B
+ 1004   FORMAT(1X,'#',/1X,'# Nuclear model: uniform spherical d',
+     1    'istribution',/1X,'#',16X,'Nuclear radius =',1P,E12.5,
+     2    ' cm')
+        DO I=1,NDIN
+          X=R(I)
+          IF(X.LT.R1) THEN
+            RVN(I)=Z*(1.5D0-0.5D0*(X/R1)**2)*(X/R1)
+            DENN(I)=Z/(FOURPI*R1**3/3.0D0)
+          ELSE
+            RVN(I)=Z
+            DENN(I)=0.0D0
+          ENDIF
+        ENDDO
+        GO TO 10
+      ELSE IF (MNUCL.EQ.3) THEN
+        R1=1.07D0*F2BOHR*AW**0.3333333333333333D0
+        R2=0.546D0*F2BOHR
+        R0=R1/10.0D0
+        CALL SGRID(R,DIFR,R0,100.0D0,0.5D0*DBLE(NDIN),NDIN)
+        WRITE(IW,1005) R1*A0B,R2*A0B
+ 1005   FORMAT(1X,'#',/1X,'# Nuclear model: Fermi distribution',
+     1    /1X,'#',16X,'Average radius =',1P,E12.5, ' cm',
+     2    /1X,'#',16X,'Skin thickness =',E12.5,' cm')
+C  ****  The array DENN contains the nuclear charge density.
+C        (unnormalized).
+        DO I=1,NDIN
+          X=R(I)
+          XX=EXP((R1-X)/R2)
+          DENN(I)=XX/(1.0D0+XX)
+          RVN(I)=DENN(I)*X**2*DIFR(I)
+        ENDDO
+      ELSE
+        RNUC=1.070D0*F2BOHR*AW**0.3333333333333333D0
+        R1=0.96219D0*RNUC+0.435D0*F2BOHR
+        R2=2.0D0*F2BOHR
+        WRITE(IW,1105) R1*A0B,R2*A0B
+ 1105   FORMAT(1X,'#',/1X,'# Nuclear model: Helm''s Uu distribu',
+     1    'tion',/1X,'#',16X,'  Inner radius =',1P,E12.5, ' cm',
+     2    /1X,'#',16X,'Skin thickness =',E12.5,' cm')
+        IF(R2.GT.R1) THEN
+          STORED=R1
+          R1=R2
+          R2=STORED
+        ENDIF
+        R0=R1/10.0D0
+        CALL SGRID(R,DIFR,R0,100.0D0,0.5D0*DBLE(NDIN),NDIN)
+C
+        DO I=1,NDIN
+          RR=R(I)
+          IF(RR.LE.R1-R2) THEN
+            V=1.0D0
+          ELSE IF(RR.GT.R1+R2) THEN
+            V=0.0D0
+          ELSE
+            T=RR*RR+R1*R1-R2*R2
+            V1=(T+4.0D0*RR*R1)*(T-2.0D0*RR*R1)**2
+            T=RR*RR+R2*R2-R1*R1
+            V2=(T+4.0D0*RR*R2)*(T-2.0D0*RR*R2)**2
+            V=(V1+V2)/(32.0D0*(R2*RR)**3)
+          ENDIF
+          DENN(I)=V
+          RVN(I)=DENN(I)*RR**2*DIFR(I)
+        ENDDO
+      ENDIF
+C
+      CALL SLAG6(1.0D0,RVN,RVN,NDIN)
+      NDIN1=NDIN+1
+      DO I=1,NDIN
+        K=NDIN1-I
+        AUX(I)=DENN(K)*R(K)*DIFR(K)
+      ENDDO
+      CALL SLAG6(1.0D0,AUX,AUX,NDIN)
+      FNORM=Z/RVN(NDIN)
+      DO I=1,NDIN
+        RVN(I)=FNORM*(RVN(I)+AUX(NDIN1-I)*R(I))
+        DENN(I)=FNORM*DENN(I)/FOURPI
+        IF(DENN(I).LT.1.0D-35) DENN(I)=0.0D0
+      ENDDO
+   10 CONTINUE
+C
+C  ************  Electronic potential (times R).
+C
+      WRITE(IW,1006) NELEC
+ 1006 FORMAT(1X,'#',/1X,'# Number of electrons =',I3)
+      IF(N.LT.0) STOP 'Negative number of electrons'
+      IF(N.GT.IZ) STOP 'Negative ion'
+      IF(N.EQ.0) THEN
+        DO I=1,NDIN
+          DEN(I)=0.0D0
+          RVE(I)=0.0D0
+        ENDDO
+        GO TO 2
+      ENDIF
+C
+      IF(MELEC.LT.4.OR.MELEC.GT.5) THEN
+C  ****  Analytical electron density models.
+        IF(MELEC.EQ.1) THEN
+          CALL TFM(IZ,A1,A2,A3,AL1,AL2,AL3)
+          WRITE(IW,1007)
+ 1007     FORMAT(1X,'#',/1X,
+     1      '# Electron density: analytical TFM model')
+        ELSE IF(MELEC.EQ.2) THEN
+          CALL TFD(IZ,A1,A2,A3,AL1,AL2,AL3)
+          WRITE(IW,1008)
+ 1008     FORMAT(1X,'#',/1X,
+     1      '# Electron density: analytical TFD model')
+        ELSE
+          CALL DHFS(IZ,A1,A2,A3,AL1,AL2,AL3)
+          WRITE(IW,1009)
+ 1009     FORMAT(1X,'#',/1X,
+     1      '# Electron density: analytical DHFS model')
+        ENDIF
+        WRITE(IW,1010) A1,AL1,A2,AL2,A3,AL3
+ 1010   FORMAT(1X,'#',19X,'A1 = ',1P,D12.5,' ,   ALPHA1 =',D12.5,
+     1      /1X,'#',19X,'A2 = ',D12.5,' ,   ALPHA2 =',D12.5,
+     2      /1X,'#',19X,'A3 = ',D12.5,' ,   ALPHA3 =',D12.5)
+        XN=DBLE(N)
+        DO I=1,NDIN
+          DEN(I)=(A1*AL1*AL1*EXP(-AL1*R(I))
+     1           +A2*AL2*AL2*EXP(-AL2*R(I))
+     2           +A3*AL3*AL3*EXP(-AL3*R(I)))*XN
+        ENDDO
+      ELSE
+C  ****  Electron density read from a file.
+        NE=0
+        IF(MELEC.EQ.4) THEN
+          JT=IZ
+          J1=JT-10*(JT/10)
+          JT=(JT-J1)/10
+          J2=JT-10*(JT/10)
+          JT=(JT-J2)/10
+          J3=JT-10*(JT/10)
+          LIT1=LIT10(J1+1)
+          LIT2=LIT10(J2+1)
+          LIT3=LIT10(J3+1)
+          ELFILE='z_'//LIT3//LIT2//LIT1//'.den'
+        ELSE
+          ELFILE='density.usr '
+        ENDIF
+C
+        WRITE(IW,1011) ELFILE
+ 1011   FORMAT(1X,'#',/1X,'# Electron density: Read from file ',A12)
+        OPEN(99,FILE=ELFILE,STATUS='OLD',ERR=1)
+        READ(99,'(A12)') NULL
+        READ(99,'(A12)') NULL
+        READ(99,'(A12)') NULL
+        DO I=1,NDIN
+          READ(99,*,END=1) AUX(I),RVE(I)
+          NE=I
+          RVE(I)=LOG(RVE(I))
+        ENDDO
+        STOP 'EFIELD: File is too large.'
+    1   CONTINUE
+        IF(NE.EQ.0) STOP 'I/O error in EFIELD'
+        CLOSE(99)
+        WRITE(IW,1012) NE
+ 1012   FORMAT(1X,'#',19X,'Number of data points = ',I4)
+        IF(NE.LT.4) STOP 'SPLINE needs more than 4 points'
+C  ****  ... and interpolated (lin-log cubic spline).
+        CALL SPLINE(AUX,RVE,A,B,C,D,0.0D0,0.0D0,NE)
+        B(NE)=(RVE(NE)-RVE(NE-1))/(AUX(NE)-AUX(NE-1))
+        A(NE)=RVE(NE-1)-B(NE)*AUX(NE-1)
+        C(NE)=0.0D0
+        D(NE)=0.0D0
+        DO I=1,NDIN
+          X=R(I)
+          IF(X.GT.AUX(NE)) THEN
+            DEN(I)=0.0D0
+          ELSE
+            CALL FINDI(AUX,X,NE,J)
+            DEN(I)=EXP(A(J)+X*(B(J)+X*(C(J)+X*D(J))))*X*FOURPI
+          ENDIF
+        ENDDO
+      ENDIF
+C  ****  Calculation of the electrostatic potential.
+      DO I=1,NDIN
+        RVE(I)=DEN(I)*R(I)*DIFR(I)
+      ENDDO
+      CALL SLAG6(1.0D0,RVE,RVE,NDIN)
+      NDIN1=NDIN+1
+      DO I=1,NDIN
+        K=NDIN1-I
+        AUX(I)=DEN(K)*DIFR(K)
+      ENDDO
+      CALL SLAG6(1.0D0,AUX,AUX,NDIN)
+      WRITE(IW,1013) RVE(NDIN)
+ 1013 FORMAT(1X,'#',19X,'Volume integral =',1P,E12.5)
+      FNORM=DBLE(N)/RVE(NDIN)
+      DO I=1,NDIN
+        RVE(I)=FNORM*(RVE(I)+AUX(NDIN1-I)*R(I))
+        DEN(I)=FNORM*DEN(I)*R(I)
+      ENDDO
+C
+    2 CONTINUE
+      ZINF=DBLE(IZ-N)
+      DO I=1,NDIN
+        RVST(I)=RVN(I)-RVE(I)
+      ENDDO
+      NPOT=NDIN
+      DO I=NDIN,6,-1
+        IF((ABS(RVST(I)-ZINF).LT.5.0D-12).
+     1       AND.(ABS(DEN(I)).LT.5.0D-12)) THEN
+          RVST(I)=ZINF
+          NPOT=I
+        ELSE
+          GO TO 3
+        ENDIF
+      ENDDO
+    3 CONTINUE
+C
+      IF(IWR.GT.0) THEN
+        OPEN(99,FILE='esfield.dat')
+        WRITE(99,'(1X,''#  Electrostatic field (a.u.)'')')
+        WRITE(99,2001) LSYMBL(IZ),IZ,AW
+ 2001   FORMAT(1X,'#  Element: ',A2,',  Z = ',I3,
+     1      ',  atomic weight =',1P,E14.7,' g/mol')
+        WRITE(99,2002) N
+ 2002 FORMAT(1X,'#  Number of electrons =',I3)
+        WRITE(99,2003) MNUCL,MELEC
+ 2003 FORMAT(1X,'#  MNUCL =',I3,',   MELEC =',I3,/1X,'#')
+        WRITE(99,2004)
+ 2004 FORMAT(1X,'#',3X,'I',7X,'R(I)',11X,'RHON(I)',9X,'RVN(I)',10X,
+     1         'DEN(I)',10X,'RVST(I)',/1X,'#',84('-'))
+        DO I=1,NPOT
+         WRITE(99,'(2X,I4,1P,5E16.8)')
+     1     I,R(I),DENN(I),RVN(I),DEN(I),RVST(I)
+        ENDDO
+        CLOSE(99)
+      ENDIF
+      RETURN
+      END
+C  *********************************************************************
+C                       SUBROUTINE TFM
+C  *********************************************************************
+      SUBROUTINE TFM(IZ,A1,A2,A3,AL1,AL2,AL3)
+C
+C     Parameters in Moliere's analytical approximation (three Yukawa
+C  terms) to the Thomas-Fermi field.
+C     Ref.: G. Moliere, Z. Naturforsch. 2a (1947) 133.
+C
+      IMPLICIT REAL*8 (A-H,O-Z), INTEGER*4 (I-N)
+      Z=DBLE(IZ)
+      RTF=0.88534D0/Z**0.33333333333D0
+      AL1=6.0D0/RTF
+      AL2=1.2D0/RTF
+      AL3=0.3D0/RTF
+      A1=0.10D0
+      A2=0.55D0
+      A3=0.35D0
+      RETURN
+      END
+C  *********************************************************************
+C                       SUBROUTINE TFD
+C  *********************************************************************
+      SUBROUTINE TFD(IZ,A1,A2,A3,AL1,AL2,AL3)
+C
+C     Parameters in the analytical approximation (three Yukawa terms)
+C  for the Thomas-Fermi-Dirac field.
+C     Ref.: R.A. Bonham and T.G. Strand, J. Chem. Phys. 39 (1963) 2200.
+C
+      IMPLICIT REAL*8 (A-H,O-Z), INTEGER*4 (I-N)
+      DIMENSION AA1(5),AA2(5),AA3(5),AAL1(5),AAL2(5),AAL3(5)
+      DATA AA1/1.26671D-2,-2.61047D-2,2.14184D-2,-2.35686D-3,
+     12.10672D-5/
+      DATA AA2/5.80612D-2,2.93077D-2,8.57135D-2,-2.23342D-2,
+     11.64675D-3/
+      DATA AA3/9.27968D-1,-1.64643D-3,-1.07685D-1,2.47998D-2,
+     1-1.67822D-3/
+      DATA AAL1/1.64564D2,-1.52192D2,6.23879D1,-1.15005D1,
+     18.08424D-1/
+      DATA AAL2/1.13060D1,-6.31902D0,2.26025D0,-3.70738D-1,
+     12.61151D-2/
+      DATA AAL3/1.48219D0,-5.57601D-2,1.64387D-2,-4.39703D-3,
+     19.97225D-4/
+C
+      IF(IZ.LE.0) THEN
+        WRITE(6,100)
+  100   FORMAT(5X,'*** TFD: Negative atomic number. STOP.')
+        STOP 'TFD: Negative atomic number.'
+      ENDIF
+C
+      X=LOG(DBLE(IZ))
+      A1=AA1(1)+X*(AA1(2)+X*(AA1(3)+X*(AA1(4)+X*AA1(5))))
+      A2=AA2(1)+X*(AA2(2)+X*(AA2(3)+X*(AA2(4)+X*AA2(5))))
+      A3=AA3(1)+X*(AA3(2)+X*(AA3(3)+X*(AA3(4)+X*AA3(5))))
+      AL1=AAL1(1)+X*(AAL1(2)+X*(AAL1(3)+X*(AAL1(4)+X*AAL1(5))))
+      AL2=AAL2(1)+X*(AAL2(2)+X*(AAL2(3)+X*(AAL2(4)+X*AAL2(5))))
+      AL3=AAL3(1)+X*(AAL3(2)+X*(AAL3(3)+X*(AAL3(4)+X*AAL3(5))))
+      A3=1.0D0-A1-A2
+C
+      RETURN
+      END
+C  *********************************************************************
+C                       SUBROUTINE DHFS
+C  *********************************************************************
+      SUBROUTINE DHFS(IZ,A1,A2,A3,AL1,AL2,AL3)
+C
+C     DHFS analytical screening function parameters for free neutral
+C  atoms. The input argument is the atomic number.
+C
+C     Ref.: F. Salvat et al., Phys. Rev. A36 (1987) 467-474.
+C     Elements from Z=93 to 103 added in march 1992.
+C
+      IMPLICIT DOUBLE PRECISION (A-H,O-Z), INTEGER*4 (I-N)
+      DIMENSION B1(103),B2(103),BL1(103),BL2(103),BL3(103)
+      DATA B1/-7.05665D-6,-2.25920D-1,6.04537D-1,3.27766D-1,
+     1   2.32684D-1,1.53676D-1,9.95750D-2,6.25130D-2,3.68040D-2,
+     2   1.88410D-2,7.44440D-1,6.42349D-1,6.00152D-1,5.15971D-1,
+     3   4.38675D-1,5.45871D-1,7.24889D-1,2.19124D+0,4.85607D-2,
+     4   5.80017D-1,5.54340D-1,1.11950D-2,3.18350D-2,1.07503D-1,
+     5   4.97556D-2,5.11841D-2,5.00039D-2,4.73509D-2,7.70967D-2,
+     6   4.00041D-2,1.08344D-1,6.09767D-2,2.11561D-2,4.83575D-1,
+     7   4.50364D-1,4.19036D-1,1.73438D-1,3.35694D-2,6.88939D-2,
+     8   1.17552D-1,2.55689D-1,2.69313D-1,2.20138D-1,2.75057D-1,
+     9   2.71053D-1,2.78363D-1,2.56210D-1,2.27100D-1,2.49215D-1,
+     A   2.15313D-1,1.80560D-1,1.30772D-1,5.88293D-2,4.45145D-1,
+     B   2.70796D-1,1.72814D-1,1.94726D-1,1.91338D-1,1.86776D-1,
+     C   1.66461D-1,1.62350D-1,1.58016D-1,1.53759D-1,1.58729D-1,
+     D   1.45327D-1,1.41260D-1,1.37360D-1,1.33614D-1,1.29853D-1,
+     E   1.26659D-1,1.28806D-1,1.30256D-1,1.38420D-1,1.50030D-1,
+     F   1.60803D-1,1.72164D-1,1.83411D-1,2.23043D-1,2.28909D-1,
+     G   2.09753D-1,2.70821D-1,2.37958D-1,2.28771D-1,1.94059D-1,
+     H   1.49995D-1,9.55262D-2,3.19155D-1,2.40406D-1,2.26579D-1,
+     I   2.17619D-1,2.41294D-1,2.44758D-1,2.46231D-1,2.55572D-1,
+     J   2.53567D-1,2.43832D-1,2.41898D-1,2.44050D-1,2.40237D-1,
+     K   2.34997D-1,2.32114D-1,2.27937D-1,2.29571D-1/
+      DATA B2/-1.84386D+2,1.22592D+0,3.95463D-1,6.72234D-1,
+     1   7.67316D-1,8.46324D-1,9.00425D-1,9.37487D-1,9.63196D-1,
+     2   9.81159D-1,2.55560D-1,3.57651D-1,3.99848D-1,4.84029D-1,
+     3  5.61325D-1,-5.33329D-1,-7.54809D-1,-2.2852D0,7.75935D-1,
+     4   4.19983D-1,4.45660D-1,6.83176D-1,6.75303D-1,7.16172D-1,
+     5   6.86632D-1,6.99533D-1,7.14201D-1,7.29404D-1,7.95083D-1,
+     6   7.59034D-1,7.48941D-1,7.15671D-1,6.70932D-1,5.16425D-1,
+     7   5.49636D-1,5.80964D-1,7.25336D-1,7.81581D-1,7.20203D-1,
+     8   6.58088D-1,5.82051D-1,5.75262D-1,5.61797D-1,5.94338D-1,
+     9   6.11921D-1,6.06653D-1,6.50520D-1,6.15496D-1,6.43990D-1,
+     A   6.11497D-1,5.76688D-1,5.50366D-1,5.48174D-1,5.54855D-1,
+     B   6.52415D-1,6.84485D-1,6.38429D-1,6.46684D-1,6.55810D-1,
+     C   7.05677D-1,7.13311D-1,7.20978D-1,7.28385D-1,7.02414D-1,
+     D   7.42619D-1,7.49352D-1,7.55797D-1,7.61947D-1,7.68005D-1,
+     E   7.73365D-1,7.52781D-1,7.32428D-1,7.09596D-1,6.87141D-1,
+     F   6.65932D-1,6.46849D-1,6.30598D-1,6.17575D-1,6.11402D-1,
+     G   6.00426D-1,6.42829D-1,6.30789D-1,6.21959D-1,6.10455D-1,
+     H   6.03147D-1,6.05994D-1,6.23324D-1,6.56665D-1,6.42246D-1,
+     I   6.24013D-1,6.30394D-1,6.29816D-1,6.31596D-1,6.49005D-1,
+     J   6.53604D-1,6.43738D-1,6.48850D-1,6.70318D-1,6.76319D-1,
+     K   6.65571D-1,6.88406D-1,6.94394D-1,6.82014D-1/
+      DATA BL1/ 4.92969D+0,5.52725D+0,2.81741D+0,4.54302D+0,
+     1   5.99006D+0,8.04043D+0,1.08122D+1,1.48233D+1,2.14001D+1,
+     2   3.49994D+1,4.12050D+0,4.72663D+0,5.14051D+0,5.84918D+0,
+     3   6.67070D+0,6.37029D+0,6.21183D+0,5.54701D+0,3.02597D+1,
+     4   6.32184D+0,6.63280D+0,9.97569D+1,4.25330D+1,1.89587D+1,
+     5   3.18642D+1,3.18251D+1,3.29153D+1,3.47580D+1,2.53264D+1,
+     6   4.03429D+1,2.01922D+1,2.91996D+1,6.24873D+1,8.78242D+0,
+     7   9.33480D+0,9.91420D+0,1.71659D+1,5.52077D+1,3.13659D+1,
+     8   2.20537D+1,1.42403D+1,1.40442D+1,1.59176D+1,1.43137D+1,
+     9   1.46537D+1,1.46455D+1,1.55878D+1,1.69141D+1,1.61552D+1,
+     A   1.77931D+1,1.98751D+1,2.41540D+1,3.99955D+1,1.18053D+1,
+     B   1.65915D+1,2.23966D+1,2.07637D+1,2.12350D+1,2.18033D+1,
+     C   2.39492D+1,2.45984D+1,2.52966D+1,2.60169D+1,2.54973D+1,
+     D   2.75466D+1,2.83460D+1,2.91604D+1,2.99904D+1,3.08345D+1,
+     E   3.16806D+1,3.13526D+1,3.12166D+1,3.00767D+1,2.86302D+1,
+     F   2.75684D+1,2.65861D+1,2.57339D+1,2.29939D+1,2.28644D+1,
+     G   2.44080D+1,2.09409D+1,2.29872D+1,2.37917D+1,2.66951D+1,
+     H   3.18397D+1,4.34890D+1,2.00150D+1,2.45012D+1,2.56843D+1,
+     I   2.65542D+1,2.51930D+1,2.52522D+1,2.54271D+1,2.51526D+1,
+     J   2.55959D+1,2.65567D+1,2.70360D+1,2.72673D+1,2.79152D+1,
+     K   2.86446D+1,2.93353D+1,3.01040D+1,3.02650D+1/
+      DATA BL2/ 2.00272D+0,2.39924D+0,6.62463D-1,9.85154D-1,
+     1   1.21347D+0,1.49129D+0,1.76868D+0,2.04035D+0,2.30601D+0,
+     2   2.56621D+0,8.71798D-1,1.00247D+0,1.01529D+0,1.17314D+0,
+     3   1.34102D+0,2.55169D+0,3.38827D+0,4.56873D+0,3.12426D+0,
+     4   1.00935D+0,1.10227D+0,4.12865D+0,3.94043D+0,3.06375D+0,
+     5   3.78110D+0,3.77161D+0,3.79085D+0,3.82989D+0,3.39276D+0,
+     6   3.94645D+0,3.47325D+0,4.12525D+0,4.95015D+0,1.69671D+0,
+     7   1.79002D+0,1.88354D+0,3.11025D+0,4.28418D+0,4.24121D+0,
+     8   4.03254D+0,2.97020D+0,2.86107D+0,3.36719D+0,2.73701D+0,
+     9   2.71828D+0,2.61549D+0,2.74124D+0,3.08408D+0,2.88189D+0,
+     A   3.29372D+0,3.80921D+0,4.61191D+0,5.91318D+0,1.79673D+0,
+     B   2.69645D+0,3.45951D+0,3.46574D+0,3.48193D+0,3.50982D+0,
+     C   3.51987D+0,3.55603D+0,3.59628D+0,3.63834D+0,3.73639D+0,
+     D   3.72882D+0,3.77625D+0,3.82444D+0,3.87344D+0,3.92327D+0,
+     E   3.97271D+0,4.09040D+0,4.20492D+0,4.24918D+0,4.24261D+0,
+     F   4.23412D+0,4.19992D+0,4.14615D+0,3.73461D+0,3.69138D+0,
+     G   3.96429D+0,3.24563D+0,3.62172D+0,3.77959D+0,4.25824D+0,
+     H   4.92848D+0,5.85205D+0,2.90906D+0,3.55241D+0,3.79223D+0,
+     I   4.00437D+0,3.67795D+0,3.63966D+0,3.61328D+0,3.43021D+0,
+     J   3.43474D+0,3.59089D+0,3.59411D+0,3.48061D+0,3.50331D+0,
+     K   3.61870D+0,3.55697D+0,3.58685D+0,3.64085D+0/
+      DATA BL3/ 1.99732D+0,1.00000D+0,1.00000D+0,1.00000D+0,
+     1   1.00000D+0,1.00000D+0,1.00000D+0,1.00000D+0,1.00000D+0,
+     2   1.00000D+0,1.00000D+0,1.00000D+0,1.00000D+0,1.00000D+0,
+     3   1.00000D+0,1.67534D+0,1.85964D+0,2.04455D+0,7.32637D-1,
+     4   1.00000D+0,1.00000D+0,1.00896D+0,1.05333D+0,1.00137D+0,
+     5   1.12787D+0,1.16064D+0,1.19152D+0,1.22089D+0,1.14261D+0,
+     6   1.27594D+0,1.00643D+0,1.18447D+0,1.35819D+0,1.00000D+0,
+     7   1.00000D+0,1.00000D+0,7.17673D-1,8.57842D-1,9.47152D-1,
+     8   1.01806D+0,1.01699D+0,1.05906D+0,1.15477D+0,1.10923D+0,
+     9   1.12336D+0,1.43183D+0,1.14079D+0,1.26189D+0,9.94156D-1,
+     A   1.14781D+0,1.28288D+0,1.41954D+0,1.54707D+0,1.00000D+0,
+     B   6.81361D-1,8.07311D-1,8.91057D-1,9.01112D-1,9.10636D-1,
+     C   8.48620D-1,8.56929D-1,8.65025D-1,8.73083D-1,9.54998D-1,
+     D   8.88981D-1,8.96917D-1,9.04803D-1,9.12768D-1,9.20306D-1,
+     E   9.28838D-1,1.00717D+0,1.09456D+0,1.16966D+0,1.23403D+0,
+     F   1.29699D+0,1.35350D+0,1.40374D+0,1.44284D+0,1.48856D+0,
+     G   1.53432D+0,1.11214D+0,1.23735D+0,1.25338D+0,1.35772D+0,
+     H   1.46828D+0,1.57359D+0,7.20714D-1,8.37599D-1,9.33468D-1,
+     I   1.02385D+0,9.69895D-1,9.82474D-1,9.92527D-1,9.32751D-1,
+     J   9.41671D-1,1.01827D+0,1.02554D+0,9.66447D-1,9.74347D-1,
+     K   1.04137D+0,9.90568D-1,9.98878D-1,1.04473D+0/
+C
+      IIZ=IABS(IZ)
+      IF(IIZ.GT.103) IIZ=103
+      IF(IIZ.EQ.0) IIZ=1
+      A1=B1(IIZ)
+      A2=B2(IIZ)
+      A3=1.0D0-(A1+A2)
+      IF(ABS(A3).LT.1.0D-15) A3=0.0D0
+      AL1=BL1(IIZ)
+      AL2=BL2(IIZ)
+      AL3=BL3(IIZ)
+      RETURN
+      END
+C  *********************************************************************
+C                       SUBROUTINE MOTTCS
+C  *********************************************************************
+      SUBROUTINE MOTTSC(IELEC,IZ,EV,IW)
+C
+C     Mott cross section for elastic scattering of high-energy electrons
+C  and positrons by unscreened point nuclei.
+C
+C  Input parameters:
+C    IELEC ..... electron-positron flag;
+C                =-1 for electrons,
+C                =+1 for positrons.
+C    IZ ........ atomic number of the target atom.
+C    EV ........ projectile's kinetic energy (in eV).
+C    IW ........ output unit (to be defined in the main program).
+C
+C  The Mott DCS and spin polarization function are printed on unit IW.
+C
+      IMPLICIT DOUBLE PRECISION (A-B,D-H,O-Z), COMPLEX*16 (C),
+     1   INTEGER*4 (I-N)
+C
+      PARAMETER (SL=137.03599976D0)  ! Speed of light (1/alpha)
+      PARAMETER (A0B=5.291772083D-9)  ! Bohr radius (cm)
+      PARAMETER (HREV=27.2113834D0)  ! Hartree energy (eV)
+      PARAMETER (A0B2=A0B*A0B)
+      PARAMETER (F2BOHR=1.0D-13/A0B)
+      PARAMETER (PI=3.1415926535897932D0,FOURPI=4.0D0*PI)
+C
+      PARAMETER (NGT=650)
+      COMMON/DCSTAB/ECS,TCS1,TCS2,TH(NGT),XT(NGT),DCST(NGT),SPOL(NGT),
+     1              ERROR(NGT),NTAB
+C
+      PARAMETER (NPC=1500)
+      COMMON/CRMORU/CFM(NPC),CGM(NPC),DPC(NPC),DMC(NPC),
+     1              CF,CG,RUTHC,WATSC,RK2,ERRF,ERRG,NPC1
+C
+      WRITE(IW,1000)
+ 1000 FORMAT(1X,'#',/1X,'# Subroutine MOTTSC. Elastic scattering of ',
+     1  'electrons and positrons',/1X,'#',20X,
+     2  'by unscreened Coulomb fields')
+      IF(IELEC.EQ.-1) THEN
+        WRITE(IW,1100)
+ 1100   FORMAT(1X,'#',/1X,'# Projectile: electron')
+      ELSE
+        WRITE(IW,1200)
+ 1200   FORMAT(1X,'#',/1X,'# Projectile: positron')
+      ENDIF
+      E=EV/HREV
+      WRITE(IW,1300) EV,E
+ 1300 FORMAT(1X,'# Kinetic energy =',1P,E12.5,' eV =',
+     1       E12.5,' a.u.')
+C
+      WRITE(IW,'(1X,''#'',/1X,''#  ***  WARNING: Mott '',
+     1  ''scattering (point unscreend nucleus).'')')
+C
+      IF(IZ.LE.0) STOP 'Negative atomic number.'
+      WRITE(IW,1001) IZ
+ 1001 FORMAT(1X,'#',/1X,'# Z = ',I3)
+C
+      Z=DFLOAT(IZ*IELEC)
+      CALL DPWAC0(Z,EV)
+C
+      TH(1)=0.0D0
+      TH(2)=1.0D-4
+      I=2
+   10 CONTINUE
+      I=I+1
+      IF(TH(I-1).LT.0.9999D-3) THEN
+        TH(I)=TH(I-1)+2.5D-5
+      ELSE IF(TH(I-1).LT.0.9999D-2) THEN
+        TH(I)=TH(I-1)+2.5D-4
+      ELSE IF(TH(I-1).LT.0.9999D-1) THEN
+        TH(I)=TH(I-1)+2.5D-3
+      ELSE IF(TH(I-1).LT.0.9999D+0) THEN
+        TH(I)=TH(I-1)+2.5D-2
+      ELSE IF(TH(I-1).LT.0.9999D+1) THEN
+        TH(I)=TH(I-1)+1.0D-1
+      ELSE IF(TH(I-1).LT.2.4999D+1) THEN
+        TH(I)=TH(I-1)+2.5D-1
+      ELSE
+        TH(I)=TH(I-1)+5.0D-1
+      ENDIF
+      IF(TH(I).LT.180.0D0) GO TO 10
+      NTAB=I
+C
+      NTABT=NTAB
+      DO I=1,NTAB
+        THR=TH(I)*PI/180.0D0
+        XT(I)=(1.0D0-COS(THR))/2.0D0
+        IF(TH(I).GT.1.0D-5) THEN
+          Q2=4.0D0*RK2*XT(I)
+          RMR=DPWAC(THR)
+          DCST(I)=RUTHC*RMR/Q2**2
+C  ****  Spin polarization (Sherman) function.
+          CF=CF*A0B
+          CG=CG*A0B
+          ACF=CDABS(CF)**2
+          ACG=CDABS(CG)**2
+          DCS=ACF+ACG
+          IF(DCS.GT.1.0D-45) THEN
+            ERR=2.0D0*(ACF*ERRF+ACG*ERRG)/DCS
+          ELSE
+            ERR=1.0D0
+          ENDIF
+          ERROR(I)=ERR
+C
+          CSPL1=DCMPLX(0.0D0,1.0D0)*CF*DCONJG(CG)
+          CSPL2=DCMPLX(0.0D0,1.0D0)*CG*DCONJG(CF)
+          TST=CDABS(CSPL1-CSPL2)/(CDABS(CSPL1)+1.0D-30)
+          IF(TST.GT.1.0D-3.AND.ERROR(I).LT.1.0D-5) THEN
+            SPOL(I)=(CSPL1-CSPL2)/DCS
+          ELSE
+            SPOL(I)=0.0D0
+          ENDIF
+        ELSE
+          DCST(I)=1.0D-45
+          SPOL(I)=0.0D0
+          ERROR(I)=1.0D0
+        ENDIF
+      ENDDO
+C
+      WRITE(IW,'(1X,''#'')')
+      WRITE(IW,'(1X,''# Differential cross section'',6X,
+     1  ''MU=(1-COS(THETA))/2'')')
+      WRITE(IW,'(1X,''#'',/1X,''#  THETA'',8X,''MU'',10X,''DCS'',
+     1  10X,''DCS'',8X,''Sherman'',7X,''error''/1X,''#  (deg)'',
+     2  17X,''(cm**2/sr)'',3X,''(a0**2/sr)'',4X,''function'',
+     3  /1X,''#'',71(''-''))')
+      DO I=1,NTAB
+        WRITE(IW,2018) TH(I),XT(I),DCST(I),DCST(I)/A0B2,SPOL(I),ERROR(I)
+      ENDDO
+ 2018 FORMAT(1X,1P,E10.3,E13.5,3E13.5,2X,E8.1)
+C
+      ECS=1.0D35
+      TCS1=1.0D35
+      TCS2=1.0D35
+C
+      RETURN
+      END
+C  *********************************************************************
+C                       SUBROUTINE HEBORN
+C  *********************************************************************
+      SUBROUTINE HEBORN(IELEC,IZ,MNUCL,EV,IW)
+C
+C     Mott-Born cross section for elastic scattering of high-energy
+C  electrons and positrons by neutral atoms.
+C
+C    The DCS is obtained as the product of the Mott DCS for a point
+C  nucleus, the Helm uniform-uniform nuclear form factor (with an
+C  empirical Coulomb correction) and the high-energy DF screening
+C  factor.
+C
+C  Input parameters:
+C    IELEC ..... electron-positron flag;
+C                =-1 for electrons,
+C                =+1 for positrons.
+C    IZ ........ atomic number of the target atom.
+C    MNUCL ..... nuclear charge density model.
+C                  1 --> point nucleus (P),
+C                  2 --> uniform distribution (U),
+C                3,4 --> Helm's uniform-uniform distribution (Uu).
+C    EV ........ projectile's kinetic energy (in eV).
+C    IW ........ output unit (to be defined in the main program).
+C
+C  Output (through the common block /DCSTAB/):
+C     ECS ........ total cross section (cm**2).
+C     TCS1 ....... 1st transport cross section (cm**2).
+C     TCS2 ....... 2nd transport cross section (cm**2).
+C     TH(I) ...... scattering angles (in deg)
+C     XT(I) ...... values of (1-COS(TH(I)))/2.
+C     DCST(I) .... differential cross section per unit solid angle at
+C                  TH(I) (in cm**2/sr).
+C     ERROR(I) ... relative uncertainty of the computed DCS values.
+C                  Estimated from the convergence of the series.
+C     NTAB ....... number of angles in the table.
+C
+      IMPLICIT DOUBLE PRECISION (A-B,D-H,O-Z), COMPLEX*16 (C),
+     1   INTEGER*4 (I-N)
+C
+      PARAMETER (SL=137.03599976D0)  ! Speed of light (1/alpha)
+      PARAMETER (A0B=5.291772083D-9)  ! Bohr radius (cm)
+      PARAMETER (HREV=27.2113834D0)  ! Hartree energy (eV)
+      PARAMETER (A0B2=A0B*A0B)
+      PARAMETER (F2BOHR=1.0D-13/A0B)
+      PARAMETER (PI=3.1415926535897932D0,FOURPI=4.0D0*PI)
+C
+      PARAMETER (NGT=650)
+      COMMON/DCSTAB/ECS,TCS1,TCS2,TH(NGT),XT(NGT),DCST(NGT),SPOL(NGT),
+     1              ERROR(NGT),NTAB
+      COMMON/CTOTCS/TOTCS,ABCS
+      COMMON/CDCSHE/Q2T(NGT),FQ(NGT),U1,U2,NQS,MOM
+C
+      DIMENSION ELAW(103)
+C
+      PARAMETER (NPC=1500)
+      COMMON/CRMORU/CFM(NPC),CGM(NPC),DPC(NPC),DMC(NPC),
+     1              CF,CG,RUTHC,WATSC,RK2,ERRF,ERRG,NPC1
+C
+      CHARACTER*12 SCFILE,NULL
+      CHARACTER*1 LIT10(10),LIT1,LIT2,LIT3
+      CHARACTER*2 LSYMBL(103)
+      DATA LIT10/'0','1','2','3','4','5','6','7','8','9'/
+C
+      DATA LSYMBL       /' H','He','Li','Be',' B',' C',' N',' O',
+     1    ' F','Ne','Na','Mg','Al','Si',' P',' S','Cl','Ar',' K',
+     2    'Ca','Sc','Ti',' V','Cr','Mn','Fe','Co','Ni','Cu','Zn',
+     3    'Ga','Ge','As','Se','Br','Kr','Rb','Sr',' Y','Zr','Nb',
+     4    'Mo','Tc','Ru','Rh','Pd','Ag','Cd','In','Sn','Sb','Te',
+     5    ' I','Xe','Cs','Ba','La','Ce','Pr','Nd','Pm','Sm','Eu',
+     6    'Gd','Tb','Dy','Ho','Er','Tm','Yb','Lu','Hf','Ta',' W',
+     7    'Re','Os','Ir','Pt','Au','Hg','Tl','Pb','Bi','Po','At',
+     8    'Rn','Fr','Ra','Ac','Th','Pa',' U','Np','Pu','Am','Cm',
+     9    'Bk','Cf','Es','Fm','Md','No','Lr'/
+C
+      DATA ELAW     /1.007900D0,4.002600D0,6.941000D0,9.012200D0,
+     1    1.081100D1,1.201070D1,1.400670D1,1.599940D1,1.899840D1,
+     2    2.017970D1,2.298980D1,2.430500D1,2.698150D1,2.808550D1,
+     3    3.097380D1,3.206600D1,3.545270D1,3.994800D1,3.909830D1,
+     4    4.007800D1,4.495590D1,4.786700D1,5.094150D1,5.199610D1,
+     5    5.493800D1,5.584500D1,5.893320D1,5.869340D1,6.354600D1,
+     6    6.539000D1,6.972300D1,7.261000D1,7.492160D1,7.896000D1,
+     7    7.990400D1,8.380000D1,8.546780D1,8.762000D1,8.890590D1,
+     8    9.122400D1,9.290640D1,9.594000D1,9.890630D1,1.010700D2,
+     9    1.029055D2,1.064200D2,1.078682D2,1.124110D2,1.148180D2,
+     1    1.187100D2,1.217600D2,1.276000D2,1.269045D2,1.312900D2,
+     1    1.329054D2,1.373270D2,1.389055D2,1.401160D2,1.409076D2,
+     2    1.442400D2,1.449127D2,1.503600D2,1.519640D2,1.572500D2,
+     3    1.589253D2,1.625000D2,1.649303D2,1.672600D2,1.689342D2,
+     4    1.730400D2,1.749670D2,1.784900D2,1.809479D2,1.838400D2,
+     5    1.862070D2,1.902300D2,1.922170D2,1.950780D2,1.969666D2,
+     6    2.005900D2,2.043833D2,2.072000D2,2.089804D2,2.089824D2,
+     7    2.099871D2,2.220176D2,2.230197D2,2.260254D2,2.270277D2,
+     8    2.320381D2,2.310359D2,2.380289D2,2.370482D2,2.440642D2,
+     9    2.430614D2,2.470000D2,2.470000D2,2.510000D2,2.520000D2,
+     1    2.570000D2,2.580000D2,2.590000D2,2.620000D2/
+C
+      EXTERNAL DCSHB
+C
+      WRITE(IW,1000)
+ 1000 FORMAT(1X,'#',/1X,'# Subroutine HEBORN. Elastic scattering of ',
+     1  'electrons and positrons',/1X,'#',20X,
+     2  'by neutral atoms')
+      IF(IELEC.EQ.-1) THEN
+        WRITE(IW,1100)
+ 1100   FORMAT(1X,'#',/1X,'# Projectile: electron')
+      ELSE
+        WRITE(IW,1200)
+ 1200   FORMAT(1X,'#',/1X,'# Projectile: positron')
+      ENDIF
+      E=EV/HREV
+      WRITE(IW,1300) EV,E
+ 1300 FORMAT(1X,'# Kinetic energy =',1P,E12.5,' eV =',
+     1       E12.5,' a.u.')
+C
+      WRITE(IW,'(1X,''#'',/1X,''#  ***  WARNING: High-energy '',
+     1  ''Mott-Born approximation. Neutral atom.'')')
+C
+      IF(IZ.LE.0) STOP 'Negative atomic number.'
+      IF(IZ.GT.103) STOP 'Atomic number larger than 103.'
+      AW=ELAW(IZ)
+      WRITE(IW,1001) LSYMBL(IZ),IZ,AW
+ 1001 FORMAT(1X,'#',/1X,'# Element: ',A2,',  Z = ',I3,
+     1  ',  atomic weight =',1P,E12.5,' g/mol')
+C
+      Z=DFLOAT(IZ*IELEC)
+      CALL DPWAC0(Z,EV)
+C
+C  ****  Read screening function from data files.
+      JT=IZ
+      J1=JT-10*(JT/10)
+      JT=(JT-J1)/10
+      J2=JT-10*(JT/10)
+      JT=(JT-J2)/10
+      J3=JT-10*(JT/10)
+      LIT1=LIT10(J1+1)
+      LIT2=LIT10(J2+1)
+      LIT3=LIT10(J3+1)
+      SCFILE='z_'//LIT3//LIT2//LIT1//'.dfs'
+      OPEN(UNIT=99,FILE=SCFILE,STATUS='OLD',ERR=4)
+      READ(99,'(1X,A1)') NULL
+      READ(99,'(1X,A1)') NULL
+      READ(99,'(1X,A1)') NULL
+      NQS=0
+      DO I=1,NGT
+        READ(99,*,END=4) Q2T(I),FQ(I)
+        NQS=I
+      ENDDO
+    4 CONTINUE
+      CLOSE(UNIT=99)
+      IF(NQS.EQ.0) THEN
+        WRITE(6,*) 'ELSEPA: I/O error. SCFILE does not exist.'
+        WRITE(IW,*) 'ELSEPA: I/O error. SCFILE does not exist.'
+        RETURN
+      ENDIF
+C
+C  ****  Nuclear charge density parameters.
+C
+      IF(MNUCL.EQ.1) THEN
+C  ****  Point nucleus.
+        WRITE(IW,1002)
+ 1002   FORMAT(1X,'#',/1X,'# Nuclear model: point charge')
+        U1=0.0D0
+        U2=0.0D0
+      ELSE IF (MNUCL.EQ.2) THEN
+C  ****  Uniform distribution..
+        R1=1.07D0*F2BOHR*AW**0.3333333333333333D0
+        R2=2.00D0*F2BOHR
+        R1=R1*DSQRT((1.0D0+2.5D0*(R2/R1)**2)
+     1             /(1.0D0+0.75D0*(R2/R1)**2))
+        WRITE(IW,1004) R1*A0B
+ 1004   FORMAT(1X,'#',/1X,'# Nuclear model: uniform spherical d',
+     1    'istribution',/1X,'#',16X,'Nuclear radius =',1P,E12.5,
+     2    ' cm')
+        U1=R1**2
+        U2=0.0D0
+      ELSE IF(MNUCL.EQ.4.OR.MNUCL.EQ.3) THEN
+C  ****  Helm's Uu distribution.
+        RNUC=1.070D0*F2BOHR*AW**0.3333333333333333D0
+        R1=0.962D0*RNUC+0.435D0*F2BOHR
+        R2=2.0D0*F2BOHR
+        IF(R2.GT.R1) THEN
+          STORE=R1
+          R1=R2
+          R2=STORE
+        ENDIF
+        WRITE(IW,1105) R1*A0B,R2*A0B
+ 1105   FORMAT(1X,'#',/1X,'# Nuclear model: Helm''s Uu distribu',
+     1    'tion',/1X,'#',16X,'  Inner radius =',1P,E12.5, ' cm',
+     2    /1X,'#',16X,'Skin thickness =',E12.5,' cm')
+        U1=R1**2
+        U2=R2**2
+      ELSE
+        WRITE(IW,1003)
+ 1003   FORMAT(1X,'#',/1X,'# Undefined nuclear charge density model.',
+     1    /1X,'# The calculation was aborted by subroutine HEBRON.')
+      ENDIF
+C
+      TH(1)=0.0D0
+      TH(2)=1.0D-4
+      I=2
+   10 CONTINUE
+      I=I+1
+      IF(TH(I-1).LT.0.9999D-3) THEN
+        TH(I)=TH(I-1)+2.5D-5
+      ELSE IF(TH(I-1).LT.0.9999D-2) THEN
+        TH(I)=TH(I-1)+2.5D-4
+      ELSE IF(TH(I-1).LT.0.9999D-1) THEN
+        TH(I)=TH(I-1)+2.5D-3
+      ELSE IF(TH(I-1).LT.0.9999D+0) THEN
+        TH(I)=TH(I-1)+2.5D-2
+      ELSE IF(TH(I-1).LT.0.9999D+1) THEN
+        TH(I)=TH(I-1)+1.0D-1
+      ELSE IF(TH(I-1).LT.2.4999D+1) THEN
+        TH(I)=TH(I-1)+2.5D-1
+      ELSE
+        TH(I)=TH(I-1)+5.0D-1
+      ENDIF
+      IF(TH(I).LT.180.0D0) GO TO 10
+      NTAB=I
+C
+      NTABT=NTAB
+      DO I=1,NTAB
+        THR=TH(I)*PI/180.0D0
+        XT(I)=(1.0D0-COS(THR))/2.0D0
+C  ****  Screening correction.
+        Q2=4.0D0*RK2*XT(I)
+        IF(Q2.LE.Q2T(NQS)) THEN
+          CALL FINDI(Q2T,Q2,NQS,J)
+          F=FQ(J)+(FQ(J+1)-FQ(J))*(Q2-Q2T(J))/(Q2T(J+1)-Q2T(J))
+        ELSE
+          F=1.0D0
+        ENDIF
+C  ****  Nuclear form factor.
+        QR2=Q2*U1
+        QR=DSQRT(QR2)
+        IF(QR2.LT.1.0D-8) THEN
+          FR=1.0D0+QR2*(-0.1D0+QR2*3.5714285714285714D-3)
+        ELSE
+          FR=3.0D0*(DSIN(QR)-QR*DCOS(QR))/(QR*QR2)
+        ENDIF
+        QU2=Q2*U2
+        QU=DSQRT(QU2)
+        IF(QU2.LT.1.0D-8) THEN
+          FU=1.0D0+QU2*(-0.1D0+QU2*3.5714285714285714D-3)
+        ELSE
+          FU=3.0D0*(DSIN(QU)-QU*DCOS(QU))/(QU*QU2)
+        ENDIF
+        FN=FR*FU
+C
+        RMR=DPWAC(THR)
+        DCST(I)=RUTHC*(F*FN)**2*RMR/(1.0D0+Q2)**2
+      ENDDO
+C
+C  ****  Integrated cross sections.
+C
+      SUM0=0.0D0
+      SUM1=0.0D0
+      SUM2=0.0D0
+      RMUL=0.0D0
+      RMUU=1.0D-16
+   20 CONTINUE
+      MOM=0
+      CALL GABQ(DCSHB,RMUL,RMUU,SUMP0,1.0D-9,IER)
+      MOM=1
+      CALL GABQ(DCSHB,RMUL,RMUU,SUMP1,1.0D-9,IER)
+      MOM=2
+      CALL GABQ(DCSHB,RMUL,RMUU,SUMP2,1.0D-9,IER)
+      SUM0=SUM0+SUMP0
+      SUM1=SUM1+SUMP1
+      SUM2=SUM2+SUMP2
+      RMUL=RMUU
+      RMUU=MIN(2.0D0*RMUL,1.0D0)
+      IF(RMUL.LT.0.9999999D0) GO TO 20
+      ECS0=FOURPI*SUM0
+      ECS1=FOURPI*SUM1
+      ECS2=FOURPI*SUM2
+C
+      ECS=ECS0
+      TCS1=2.0D0*ECS1
+      TCS2=6.0D0*(ECS1-ECS2)
+      WRITE(IW,2013) ECS,ECS/A0B2
+ 2013 FORMAT(1X,'#',/1X,'# Total elastic cross section =',1P,
+     1     E12.5,' cm**2 =',E12.5,' a0**2')
+      WRITE(IW,2014) TCS1,TCS1/A0B2
+ 2014 FORMAT(1X,'# 1st transport cross section =',1P,
+     1     E12.5,' cm**2 =',E12.5,' a0**2')
+      WRITE(IW,2015) TCS2,TCS2/A0B2
+ 2015 FORMAT(1X,'# 2nd transport cross section =',1P,
+     1     E12.5,' cm**2 =',E12.5,' a0**2',/1X,'#')
+C
+      WRITE(IW,'(1X,''#'')')
+      WRITE(IW,'(1X,''# Differential cross section'',6X,
+     1  ''MU=(1-COS(THETA))/2'')')
+      WRITE(IW,'(1X,''#'',/1X,''#  THETA'',8X,''MU'',10X,''DCS'',
+     1  10X,''DCS'',8X,''Sherman'',7X,''error''/1X,''#  (deg)'',
+     2  17X,''(cm**2/sr)'',3X,''(a0**2/sr)'',4X,''function'',
+     3  /1X,''#'',71(''-''))')
+      DO I=1,NTAB
+        SPOL(I)=0.0D0
+        ERROR(I)=1.0D-5
+        WRITE(IW,2018) TH(I),XT(I),DCST(I),DCST(I)/A0B2,SPOL(I),ERROR(I)
+      ENDDO
+ 2018 FORMAT(1X,1P,E10.3,E13.5,3E13.5,2X,E8.1)
+C
+      RETURN
+      END
+C  *********************************************************************
+      FUNCTION DCSHB(RMU)
+C     Mott-Born DCS for elastic scattering of high-energy electrons and
+C  positrons by neutral atoms.
+      IMPLICIT DOUBLE PRECISION (A-B,D-H,O-Z), COMPLEX*16 (C),
+     1   INTEGER*4 (I-N)
+      PARAMETER (NPC=1500)
+      COMMON/CRMORU/CFM(NPC),CGM(NPC),DPC(NPC),DMC(NPC),
+     1              CF,CG,RUTHC,WATSC,RK2,ERRF,ERRG,NPC1
+      PARAMETER (NGT=650)
+      COMMON/CDCSHE/Q2T(NGT),FQ(NGT),U1,U2,NQS,MOM
+C  ****  Screening correction.
+      Q2=4.0D0*RK2*RMU
+      IF(Q2.LE.Q2T(NQS)) THEN
+        CALL FINDI(Q2T,Q2,NQS,J)
+        F=FQ(J)+(FQ(J+1)-FQ(J))*(Q2-Q2T(J))/(Q2T(J+1)-Q2T(J))
+      ELSE
+        F=1.0D0
+      ENDIF
+C  ****  (nuclear form factor)**2.
+      QR2=Q2*U1
+      QR=DSQRT(QR2)
+      IF(QR2.LT.1.0D-8) THEN
+        FR=1.0D0+QR2*(-0.1D0+QR2*3.5714285714285714D-3)
+      ELSE
+        FR=3.0D0*(SIN(QR)-QR*COS(QR))/(QR*QR2)
+      ENDIF
+      QU2=Q2*U2
+      QU=DSQRT(QU2)
+      IF(QU2.LT.1.0D-8) THEN
+        FU=1.0D0+QU2*(-0.1D0+QU2*3.5714285714285714D-3)
+      ELSE
+        FU=3.0D0*(SIN(QU)-QU*COS(QU))/(QU*QU2)
+      ENDIF
+      FN=FR*FU
+C
+      RMR=DPWAC(ACOS(1.0D0-2.0D0*RMU))
+      DCSHB=(RUTHC*(F*FN)**2*RMR/(1.0D0+Q2)**2)*RMU**MOM
+      RETURN
+      END
+C  *********************************************************************
+C                        SUBROUTINE SGRID
+C  *********************************************************************
+      SUBROUTINE SGRID(R,DIFR,R0,RN,C,N)
+C
+C  This subroutine sets up a radial grid R(I) (I=1:N) such that
+C     1) A*(R(I)+R0)+B*LOG(R(I)+R0)+C=I.
+C     2) The grid spacing, R(I+1)-R(I), increases monotonously with I.
+C     3) The parameters A and B are determined by requiring that R(1)=0
+C        and R(N)=RN. They are required to be positive.
+C
+C     To describe the wave functions of an electron in the field of an
+C  atom, the following parameter values should be adequate: R0 about
+C  1.0D-5 or smaller, RN of the order of 10, N=400 or larger, C=N/2 or
+C  so. Then, C is approximately equal to the number of grid points
+C  between 0 and 1, R(2) is smaller than R0 in a factor of about 10, and
+C  R(N)-R(N-1)=RN/(N-C), approximately.
+C
+C     The output arrays contain the grid points R(1:N) and the relative
+C  increments DIFR(1:N), i.e. the values of the derivative of R(I) with
+C  respect to I.
+C
+      IMPLICIT DOUBLE PRECISION (A-H,O-Z), INTEGER*4 (I-N)
+C  ****  Set IWR=1 to print the grid on a file.
+      PARAMETER (IWR=0)
+      DIMENSION R(N),DIFR(N)
+C
+ 1000 FORMAT(4X,'R0=',1P,E18.11,'  RN=',E18.11,
+     1      /4X,' C=',E18.11,'   N=',I5,/)
+C  ****  R0 must be positive (gt. 1.0d-35).
+      IF(R0.LT.1.0D-35) THEN
+        WRITE(6,1001)
+ 1001 FORMAT(1X,'** Error in SGRID: R0 is too small.')
+        WRITE(6,1000) R0,RN,C,N
+        STOP 'SGRID: R0 is too small.'
+      ENDIF
+C  ****  RN has to be larger than R0.
+      IF(RN.LE.R0) THEN
+        WRITE(6,1002)
+ 1002 FORMAT(1X,'** Error in SGRID: RN is less than or ',
+     1  'equal to R0.')
+        WRITE(6,1000) R0,RN,C,N
+        STOP 'SGRID: RN is less than or equal to R0.'
+      ENDIF
+C  ****  N should be larger than 10.
+      IF(N.LT.10) THEN
+        WRITE(6,1003)
+ 1003 FORMAT(1X,'** WARNING in SGRID: N is too small.')
+        WRITE(6,1000) R0,RN,C,N
+      ENDIF
+C  ****  Risk of round off errors if RN/R0 is too large.
+      RN0=RN/R0
+      IF(RN0.GT.1.0D12) THEN
+        WRITE(6,1004)
+ 1004 FORMAT(1X,'** WARNING in SGRID: RN/R0 is too large.')
+        WRITE(6,1000) R0,RN,C,N
+      ENDIF
+C
+      CC=C
+      B=(1.0D0-CC)/LOG(R0)
+      RPR0=RN+R0
+      A=(DBLE(N)-CC-B*LOG(RPR0))/RPR0
+      IF(B.LT.1.0D-15.OR.A.LT.1.0D-15) THEN
+        A=0.0D0
+        B=(DBLE(N)-1.0D0)/LOG(RN0+1.0D0)
+        CC=1.0D0-B*LOG(R0)
+      ENDIF
+C
+      R(1)=0.0D0
+      RPR0=R(1)+R0
+      DIFR(1)=RPR0/(A*RPR0+B)
+      RR=1.0D-35
+      DO I=2,N
+        RL=RR
+        RU=RL
+    1   RU=2.0D0*RU
+        RPR0=RU+R0
+        FU=A*RPR0+B*LOG(RPR0)+CC-DBLE(I)
+        IF(FU.LT.0.0D0) GO TO 1
+    2   RR=0.5D0*(RU+RL)
+        RPR0=RR+R0
+        FR=A*RPR0+B*LOG(RPR0)+CC-DBLE(I)
+        IF(FR.GT.0.0D0) THEN
+          RU=RR
+        ELSE
+          RL=RR
+        ENDIF
+        IF(RU-RL.GT.1.0D-15*RR) GO TO 2
+        R(I)=RR
+        RPR0=RR+R0
+        DIFR(I)=RPR0/(A*RPR0+B)
+      ENDDO
+C
+C  ****  Print the grid on a file.
+C
+      IF(IWR.EQ.1) THEN
+        OPEN(99,FILE='grid.dat')
+        WRITE(99,2001)
+ 2001   FORMAT(4X,'Radial grid:',
+     1         '  A*(R(I)+R0)+B*LOG(R(I)+R0)+C=I',/)
+        WRITE(99,1000) R0,RN,C,N
+        WRITE(99,2002) A,B,CC
+ 2002   FORMAT(4X,1P,' A=',E18.11,'   B=',E18.11,'  C=',E18.11,/)
+        WRITE(99,2003)
+ 2003   FORMAT(4X,'I',8X,'R(I)',9X,'DIFR(I)',/3X,34('-'))
+        DO I=1,N
+          WRITE(99,'(1X,I5,1P,5E15.7)') I,R(I),DIFR(I)
+        ENDDO
+        CLOSE(99)
+      ENDIF
+C
+      RETURN
+      END
+C  *********************************************************************
+C                       SUBROUTINE SLAG6
+C  *********************************************************************
+      SUBROUTINE SLAG6(H,Y,S,N)
+C
+C     Piecewise six-point Lagrange integration of a uniformly tabulated
+C  function.
+C
+C     H ...... step length,
+C     Y ...... array of function values (ordered abscissas),
+C     S ...... array of integral values defined as
+C              S(I)=INTEGRAL(Y) from X(1) to X(I)=X(1)+(I-1)*H,
+C     N ...... number of data points.
+C
+      IMPLICIT REAL*8 (A-H,O-Z), INTEGER*4 (I-N)
+      DIMENSION Y(N),S(N)
+      IF(N.LT.6) STOP
+      HR=H/1440.0D0
+      Y1=0.0D0
+      Y2=Y(1)
+      Y3=Y(2)
+      Y4=Y(3)
+      S(1)=0.0D0
+      S(2)=HR*(475*Y2+1427*Y3-798*Y4+482*Y(4)-173*Y(5)+27*Y(6))
+      S(3)=S(2)
+     1    +HR*(-27*Y2+637*Y3+1022*Y4-258*Y(4)+77*Y(5)-11*Y(6))
+      DO I=4,N-2
+        Y1=Y2
+        Y2=Y3
+        Y3=Y4
+        Y4=Y(I)
+        S(I)=S(I-1)
+     1      +HR*(11*(Y1+Y(I+2))-93*(Y2+Y(I+1))+802*(Y3+Y4))
+      ENDDO
+      Y5=Y(N-1)
+      Y6=Y(N)
+      S(N-1)=S(N-2)
+     1      +HR*(-27*Y6+637*Y5+1022*Y4-258*Y3+77*Y2-11*Y1)
+      S(N)=S(N-1)
+     1    +HR*(475*Y6+1427*Y5-798*Y4+482*Y3-173*Y2+27*Y1)
+      RETURN
+      END
+C  *********************************************************************
+C                       FUNCTION VCPOL
+C  *********************************************************************
+      FUNCTION VCPOL(IELEC,DEN)
+C
+C     This function gives the correlation potential of an electron
+C  (IELEC=-1) or positron (IELEC=+1) in an homogeneous electron gas of
+C  density DEN (electrons per unit volume).
+C
+C  ****  All quantities are in atomic units.
+C
+      IMPLICIT REAL*8 (A-H,O-Z), INTEGER*4 (I-N)
+      PARAMETER (PI=3.1415926535897932D0,FOURPI=4.0D0*PI)
+C
+      IF(DEN.LT.1.0D-12) THEN
+        VCPOL=0.0D0
+        RETURN
+      ENDIF
+      RS=(3.0D0/(FOURPI*MAX(DEN,1.0D-12)))**3.333333333333D-1
+      RSL=LOG(RS)
+C
+      IF(IELEC.EQ.-1) THEN
+C  ****  Electron exchange-correlation potential.
+C        Ref:  Padial and Norcross, Phys. Rev. A 29(1984)1742.
+C              Perdew and Zunger, Phys. Rev. B 23(1981)5048.
+        IF(RS.LT.1.0D0) THEN
+          VCPOL=0.0311D0*RSL-0.0584D0+0.00133D0*RS*RSL-0.0084D0*RS
+        ELSE
+          GAM=-0.1423D0
+          BET1=1.0529D0
+          BET2=0.3334D0
+          RSS=SQRT(RS)
+          VCPOL=GAM*(1.0D0+(7.0D0/6.0D0)*BET1*RSS
+     1         +(4.0D0/3.0D0)*BET2*RS)/(1.0D0+BET1*RSS+BET2*RS)**2
+        ENDIF
+      ELSE
+C  ****  Positron correlation potential.
+C        Ref:  Jain, Phys. Rev. A 41(1990)2437.
+        IF(RS.LT.0.302D0) THEN
+          VCPOL=(-1.82D0/SQRT(RS))+(0.051D0*RSL-0.115D0)*RSL+1.167D0
+        ELSE IF(RS.LT.0.56D0) THEN
+          VCPOL=-0.92305D0-0.09098D0/RS**2
+        ELSE IF(RS.LT.8.0D0) THEN
+          RSD=1.0D0/(RS+2.5D0)
+          VCPOL=(-8.7674D0*RS*RSD**3)+(-13.151D0+0.9552D0*RS)*RSD**2
+     1         +2.8655D0*RSD-0.6298D0
+        ELSE
+          VCPOL=-179856.2768D0*3.0D0*DEN**2+186.4207D0*2.0D0*DEN
+     1         -0.524D0
+        ENDIF
+        VCPOL=0.5D0*VCPOL
+      ENDIF
+      RETURN
+      END
+C  *********************************************************************
+C                        SUBROUTINE XSFEG
+C  *********************************************************************
+      SUBROUTINE XSFEG(DEN,DELTA,IELEC,EK,MORD,XSEC,IMODE)
+C
+C     This subroutine computes restricted (W>DELTA) total cross sections
+C  for interactions of electrons (IELEC=-1) or positrons (IELEC=+1) with
+C  a degenerate free electron gas (per electron in the gas). The DCS
+C  is obtained from Lindhard's dielectric function (i.e. within the
+C  first Born approximation), with the Ochkur exchange correction for
+C  electrons.
+C
+C  Ref.: F. Salvat, Phys. Rev. A 68 (2003) 012708.
+C
+C
+C  Input arguments:
+C     DEN ...... density of the electron gas (electrons per unit
+C                volume).
+C     DELTA .... energy gap (or minimum energy loss).
+C     IELEC .... kind of projectile.
+C                =-1, electron; =+1, positron.
+C     EK ....... kinetic energy of the projectile.
+C     MORD ..... order of the calculated cross section;
+C                =0, total cross section,
+C                =1, stopping cross section,
+C                =2, energy straggling cross section.
+C     XSEC ..... total integrated cross section.
+C     IMODE .... =1, the complete DCS (for electron-hole and plasmon
+C                    excitations) is calculated.
+C                =2, the output value XSEC corresponds to electron-hole
+C                    excitations (binary collisions) only.
+C
+C                                  (All quantities in atomic units).
+C
+      IMPLICIT DOUBLE PRECISION (A-H,O-Z), INTEGER*4 (I-N)
+      PARAMETER(F2O3=2.0D0/3.0D0,F3O16=3.0D0/16.0D0)
+      PARAMETER(PI=3.1415926535897932D0, FOURPI=4.0D0*PI)
+      COMMON/CXSFEG/EF,EP,CHI2,XP,ZC,XC,XE,SXE,IELPO
+      PARAMETER(NPM=50)
+      COMMON/CXSPL0/Z
+      COMMON/CXSPL1/ZPT(NPM),XPT(NPM),FPL(NPM),ZANAL,XANAL,
+     1              AX(NPM),BX(NPM),CX(NPM),DX(NPM),
+     2              AF(NPM),BF(NPM),CF(NPM),DF(NPM),MOM
+C  ****  Contributions from electron-hole and plasmon excitations.
+      COMMON/XSFEGO/XSEH,XSPL
+C
+      EXTERNAL PLSTR
+C  ****  Plasmon excitation functions are printed if IWR=1.
+      IWR=0
+C
+      IF(MORD.LT.0.OR.MORD.GT.2) THEN
+          STOP 'Wrong MORD value.'
+      ENDIF
+C
+C  ****  Constants and energy-independent parameters.
+C
+      DENM=MAX(DEN,1.0D-5)
+      IELPO=IELEC
+      EP2=FOURPI*DENM
+      EP=SQRT(EP2)
+      EF=0.5D0*(3.0D0*PI**2*DENM)**F2O3
+      XE=EK/EF
+      IF(XE.LT.1.0D-3) THEN
+        XSEC=0.0D0
+        RETURN
+      ENDIF
+      SXE=SQRT(XE)
+      XP=EP/EF
+      CHI2=F3O16*XP*XP
+C  ****  Plasmon cutoff momentum.
+        ZL=XP-1.0D-3
+    1   CONTINUE
+        FL=ZL*ZL+CHI2*F1(ZL,4.0D0*ZL*(ZL+1.0D0))
+        IF(FL.GT.0.0D0) THEN
+          ZL=0.5D0*ZL
+          GO TO 1
+        ENDIF
+        ZU=XP+1.0D-2
+    2   CONTINUE
+        FU=ZU*ZU+CHI2*F1(ZU,4.0D0*ZU*(ZU+1.0D0))
+        IF(FU.LT.0.0D0) THEN
+          ZU=ZU+ZU
+          GO TO 2
+        ENDIF
+    3   ZC=0.5D0*(ZL+ZU)
+        FT=ZC*ZC+CHI2*F1(ZC,4.0D0*ZC*(ZC+1.0D0))
+        IF(FT.LT.0.0D0) THEN
+          ZL=ZC
+        ELSE
+          ZU=ZC
+        ENDIF
+        IF(ABS(ZL-ZU).GT.1.0D-15*ZC) GO TO 3
+        XC=4.0D0*ZC*(ZC+1.0D0)
+C
+C  ************  Electron-hole contribution.
+C
+      CALL SEH0(XSEH,DELTA,MORD,IWR)
+C
+      IF(IMODE.EQ.2) THEN
+        XSEC=XSEH
+        RETURN
+      ENDIF
+C
+C  ************  Plasmon contribution.
+C
+      IF(XE.LT.XP) THEN
+        XSPL=0.0D0
+      ELSE
+C  ****  Plasmon line.
+        ZPT(1)=0.0D0
+        XPT(1)=XP
+        FPL(1)=1.0D0
+        ZANAL=0.0D0
+        XANAL=0.0D0
+C  ****  Varying step: 2*DZ for I<NPH.
+        NPH=2*NPM/3
+        DFZ=0.999999999D0*ZC/DBLE(NPM+NPH-3)
+        DO I=2,NPM
+          IF(I.LT.NPH) THEN
+            Z=ZPT(I-1)+DFZ*2.0D0
+          ELSE
+            Z=ZPT(I-1)+DFZ
+          ENDIF
+          IF(Z.GT.0.02D0*ZC) THEN
+C  The starting endpoints must be outside the Lindhard continuum.
+            XL=MAX(4.0D0*Z*(Z+1.0D0)+1.0D-9,0.9D0*XP)
+            XU=1.1D0*XC
+    4       X=0.5D0*(XL+XU)
+            FT=Z*Z+CHI2*F1(Z,X)
+            IF(FT.GT.0.0D0) THEN
+              XU=X
+            ELSE
+              XL=X
+            ENDIF
+C           WRITE(6,'('' X,FT ='',1P,3E18.11)') X,FT
+            IF(FT.GT.1.0D-6) GO TO 4
+            IF(ABS(XL-XU).GT.1.0D-13*X) GO TO 4
+          ELSE
+            X=SQRT(XP**2+(48.0D0/5.0D0)*Z**2+16.0D0*Z**4)
+          ENDIF
+          XPT(I)=X
+          ZPT(I)=Z
+        ENDDO
+        DO I=2,NPM-1
+          Z=ZPT(I)
+          XUP=4.0D0*Z*(Z+1.0D0)-1.0D-9
+          CALL GABQ(PLSTR,1.0D-10,XUP,SUM,1.0D-6,IER)
+          IF(IER.EQ.1) THEN
+            WRITE(6,*) 'GABQ error in XSFEG.'
+            STOP
+          ENDIF
+          FPL(I)=1.0D0-SUM*(6.0D0/(16.0D0*PI))
+          XAP=XP+(24.0D0/5.0D0)*Z*Z/XP
+          IF(ABS(XAP-XPT(I)).LT.1.0D-3*XPT(I).AND.
+     1      FPL(I).GT.0.999D0) THEN
+            ZANAL=ZPT(I)
+            XANAL=XPT(I)
+          ENDIF
+        ENDDO
+        FPL(NPM)=FPL(NPM-1)+(FPL(NPM-1)-FPL(NPM-2))
+     1      *(XPT(NPM)-XPT(NPM-1))/(XPT(NPM-1)-XPT(NPM-2))
+C
+        IF(IWR.EQ.1) THEN
+          OPEN(9,FILE='plasma.dat')
+          Z=1.1D0*ZC
+          XLOW=MAX(0.0D0,4.0D0*Z*(Z-1.0D0))+1.0D-9
+          XUP=4.0D0*Z*(Z+1.0D0)-1.0D-9
+          CALL GABQ(PLSTR,XLOW,XUP,SUM,1.0D-6,IER)
+          IF(IER.EQ.1) THEN
+            WRITE(6,*) 'GABQ error in XSFEG.'
+            STOP
+          ENDIF
+          BETHE=SUM*(6.0D0/(16.0D0*PI))
+          WRITE(9,*) '#  BETHE SUM =',BETHE
+          WRITE(9,*) '#  AN. APPROX. VALID FOR Z <',ZANAL
+          WRITE(9,*) '#  AN. APPROX. VALID FOR X <',XANAL
+          DO I=1,NPM
+            Z=ZPT(I)
+            XAP=XP+(24.0D0/5.0D0)*Z*Z/XP
+            WRITE(9,'(I4,1P,5E14.6)') I,ZPT(I),XPT(I),FPL(I),XAP
+          ENDDO
+          CLOSE(9)
+        ENDIF
+C
+        CALL SPLINE(ZPT,XPT,AX,BX,CX,DX,0.0D0,0.0D0,NPM)
+        CALL SPLINE(ZPT,FPL,AF,BF,CF,DF,0.0D0,0.0D0,NPM)
+        CALL SPL0(XSPL,DELTA,MORD)
+      ENDIF
+C
+      XSEC=XSEH+XSPL
+      RETURN
+      END
+C  *********************************************************************
+C                       FUNCTION PLSTR
+C  *********************************************************************
+      FUNCTION PLSTR(X)
+C
+C     Integrand of the DDCS for a point (Z,X) within the Lindhard
+C  continuum.
+C
+      IMPLICIT DOUBLE PRECISION (A-H,O-Z), INTEGER*4 (I-N)
+      PARAMETER(PI=3.1415926535897932D0)
+      COMMON/CXSFEG/EF,EP,CHI2,XP,ZC,XC,XE,SXE,IELPO
+      COMMON/CXSPL0/Z
+C
+      PLSTR=0.0D0
+      IF(Z.LT.1.0D-8) RETURN
+C  ****  F2 function.
+      IF(X.LT.1.0D0) THEN
+        IF(X.LT.4.0D0*Z*(1.0D0-Z)) THEN
+          F2=PI*X*0.125D0/Z  ! Region a.
+        ELSE
+          ZIN=1.0D0/Z
+          ZM=Z-X*ZIN*0.25D0
+          F2=PI*0.125D0*ZIN*(1.0D0-ZM*ZM)  ! Region b.
+        ENDIF
+      ELSE
+        ZIN=1.0D0/Z
+        ZM=Z-X*ZIN*0.25D0
+        F2=PI*0.125D0*ZIN*(1.0D0-ZM*ZM)  ! Region b.
+      ENDIF
+C
+      PLSTR=X*Z*Z*F2/((Z*Z+CHI2*F1(Z,X))**2+(CHI2*F2)**2)
+      RETURN
+      END
+C  *********************************************************************
+C                       SUBROUTINE SPL0
+C  *********************************************************************
+      SUBROUTINE SPL0(XSPL,DELTA,MORD)
+C
+C     Restricted total cross sections for plasmon excitation.
+C
+      IMPLICIT DOUBLE PRECISION (A-H,O-Z), INTEGER*4 (I-N)
+      PARAMETER(PI=3.1415926535897932D0)
+      PARAMETER(NPM=50)
+      COMMON/CXSFEG/EF,EP,CHI2,XP,ZC,XC,XE,SXE,IELPO
+      COMMON/CXSPL1/ZPT(NPM),XPT(NPM),FPL(NPM),ZANAL,XANAL,
+     1              AX(NPM),BX(NPM),CX(NPM),DX(NPM),
+     2              AF(NPM),BF(NPM),CF(NPM),DF(NPM),MOM
+      EXTERNAL SPL1
+C
+      XSPL=0.0D0
+      IF(XE.LT.XP+1.0D-8) THEN
+        WRITE(6,*) 'WARNING: X is less than XP (SPL0).'
+        RETURN
+      ENDIF
+C  ****  Minimum and maximum allowed Z-values.
+      I1=0
+      IN=NPM
+      DO I=2,NPM
+        IF(IELPO.EQ.-1) THEN
+          XUP=MIN(4.0D0*ZPT(I)*(SXE-ZPT(I)),XE-1.0D0)
+        ELSE
+          XUP=4.0D0*ZPT(I)*(SXE-ZPT(I))
+        ENDIF
+        IF(XUP.GT.XPT(I)) THEN
+          IF(I1.EQ.0) I1=I
+        ENDIF
+        IF(XUP.LT.XPT(I).AND.I1.GT.0) THEN
+          IN=I
+          GO TO 1
+        ENDIF
+      ENDDO
+    1 CONTINUE
+      IF(I1.EQ.0) RETURN
+C
+      I=I1-1
+      ZL=ZPT(I)
+      ZU=ZPT(I+1)
+    2 Z=0.5D0*(ZL+ZU)
+      X=AX(I)+Z*(BX(I)+Z*(CX(I)+Z*DX(I)))
+      IF(IELPO.EQ.-1) THEN
+        XMIN=MIN(4.0D0*Z*(SXE-Z),XE-1.0D0)
+      ELSE
+        XMIN=4.0D0*Z*(SXE-Z)
+      ENDIF
+      IF(XMIN.GT.X) THEN
+        ZU=Z
+      ELSE
+        ZL=Z
+      ENDIF
+C       WRITE(6,'('' Z1,X-XCON ='',1P,3E18.11)') Z,X-XMIN
+      IF(ABS(ZU-ZL).GT.1.0D-14*Z) GO TO 2
+      ZMIN=Z
+C
+      IF(IN.LT.NPM) THEN
+        I=IN-1
+        ZL=ZPT(I)
+        ZU=ZPT(I+1)
+    3   Z=0.5D0*(ZL+ZU)
+        X=AX(I)+Z*(BX(I)+Z*(CX(I)+Z*DX(I)))
+        IF(IELPO.EQ.-1) THEN
+          XMAX=MIN(4.0D0*Z*(SXE-Z),XE-1.0D0)
+        ELSE
+          XMAX=4.0D0*Z*(SXE-Z)
+        ENDIF
+        IF(XMAX.LT.X) THEN
+          ZU=Z
+        ELSE
+          ZL=Z
+        ENDIF
+C         WRITE(6,'('' Z2,X-XCON ='',1P,3E18.11)') Z,X-XMAX
+        IF(ABS(ZU-ZL).GT.1.0D-14*Z) GO TO 3
+        ZMAX=Z
+      ELSE
+        XMAX=XC
+        ZMAX=ZC
+      ENDIF
+C
+      XDEL=DELTA/EF
+      IF(XDEL.GE.XMAX) RETURN
+      IF(XDEL.GT.XMIN) THEN
+        CALL FINDI(XPT,XDEL,NPM,I)
+        ZL=ZPT(I)
+        ZU=ZPT(I+1)
+    4   Z=0.5D0*(ZL+ZU)
+        X=AX(I)+Z*(BX(I)+Z*(CX(I)+Z*DX(I)))
+        IF(XDEL.LT.X) THEN
+          ZU=Z
+        ELSE
+          ZL=Z
+        ENDIF
+C         WRITE(6,'('' Z1,X-XCON ='',1P,3E18.11)') Z,X-XDEL
+        IF(ABS(ZU-ZL).GT.1.0D-14*Z) GO TO 4
+        ZMIN=Z
+        XMIN=XDEL
+      ENDIF
+C
+      IF(XMIN.GT.XMAX) RETURN
+C
+C  ****  Soft plasmon excitation.
+C
+      FACT= 3.0D0/(16.0D0*CHI2)
+      IF(XMIN.LT.XANAL.AND.XMAX.GT.XANAL) THEN
+        IF(MORD.EQ.0) THEN
+          X=XANAL
+          S0U=X+(XP/2.0D0)*LOG((X-XP)/(X+XP))
+          X=XMIN
+          S0L=X+(XP/2.0D0)*LOG((X-XP)/(X+XP))
+          SUMP=FACT*(S0U-S0L)
+          ZMIN=ZANAL
+        ELSE IF(MORD.EQ.1) THEN
+          X=XANAL
+          S1U=(X**2/2.0D0)+(XP**2/2.0D0)*LOG(X*X-XP*XP)
+          X=XMIN
+          S1L=(X**2/2.0D0)+(XP**2/2.0D0)*LOG(X*X-XP*XP)
+          SUMP=FACT*(S1U-S1L)
+          ZMIN=ZANAL
+        ELSE IF(MORD.EQ.2) THEN
+          X=XANAL
+          S2U=(X**3/3.0D0)+XP**2*X+(XP**3/2.0D0)
+     1       *LOG((X-XP)/(X+XP))
+          X=XMIN
+          S2L=(X**3/3.0D0)+XP**2*X+(XP**3/2.0D0)
+     1       *LOG((X-XP)/(X+XP))
+          SUMP=FACT*(S2U-S2L)
+          ZMIN=ZANAL
+        ELSE
+          STOP 'Wrong MORD value.'
+        ENDIF
+      ELSE
+        SUMP=0.0D0
+      ENDIF
+C
+      IF(ZMIN.LT.ZMAX) THEN
+        MOM=MORD
+        CALL GABQ(SPL1,ZMIN,ZMAX,SUM,1.0D-6,IER)
+        IF(IER.NE.0) THEN
+          OPEN(9,FILE='plasma.dat')
+          DO I=1,NPM
+            WRITE(9,'(I4,1P,5E14.6)') I,XPT(I),ZPT(I),FPL(I)
+          ENDDO
+          CLOSE(9)
+          WRITE(6,*) 'Accumulated numerical errors...'
+          WRITE(6,*) 'GABQ error in SPL0.'
+          STOP
+        ENDIF
+      ELSE
+        SUMP=0.0D0
+      ENDIF
+      XSPL=(2.0D0*PI/(XE*EF*EF))*(SUM+SUMP)*EF**MORD
+      RETURN
+      END
+C  *********************************************************************
+C                       FUNCTION SPL1
+C  *********************************************************************
+      FUNCTION SPL1(Z)
+C
+C     DCS for plasmon excitations.
+C
+      IMPLICIT DOUBLE PRECISION (A-H,O-Z), INTEGER*4 (I-N)
+      PARAMETER(R96O5=96.0D0/5.0D0,R3O4=3.0D0/4.0D0)
+      COMMON/CXSFEG/EF,EP,CHI2,XP,ZC,XC,XE,SXE,IELPO
+      PARAMETER(NPM=50)
+      COMMON/CXSPL1/ZPT(NPM),XPT(NPM),FPL(NPM),ZANAL,XANAL,
+     1              AX(NPM),BX(NPM),CX(NPM),DX(NPM),
+     2              AF(NPM),BF(NPM),CF(NPM),DF(NPM),MOM
+C
+      CALL FINDI(ZPT,Z,NPM,I)
+      X=AX(I)+Z*(BX(I)+Z*(CX(I)+Z*DX(I)))
+      FP=AF(I)+Z*(BF(I)+Z*(CF(I)+Z*DF(I)))
+      SPL1=FP*X**MOM/(Z*X)
+      RETURN
+      END
+C  *********************************************************************
+C                       SUBROUTINE SEH0
+C  *********************************************************************
+      SUBROUTINE SEH0(XSEH,DELTA,MORD,IWR)
+C
+C  Restricted total cross sections for electron-hole excitations.
+C
+      IMPLICIT DOUBLE PRECISION (A-H,O-Z), INTEGER*4 (I-N)
+      PARAMETER(PI=3.1415926535897932D0)
+      PARAMETER(NHM=150)
+      DIMENSION XT(NHM),DW(NHM)
+      COMMON/CXSFEG/EF,EP,CHI2,XP,ZC,XC,XE,SXE,IELPO
+C
+      IF(IELPO.EQ.-1) THEN
+        XMAX=0.5D0*(XE-1.0D0)
+C       XMAX=XE-1.0D-8  !!!! NO EXCHANGE !!!!
+      ELSE
+        XMAX=XE-1.0D-8
+      ENDIF
+      XMIN=MAX(DELTA/EF,1.0D-10)
+      IF(XMIN.GE.XMAX) THEN
+        XSEH=0.0D0
+        RETURN
+      ENDIF
+C
+      FACTL=6.0D0/(16.0D0*PI)
+      FACTR=0.5D0
+      NP=1
+      XT(1)=XMIN
+      DW(1)=SEH1(XT(1))
+      IF(XMIN.LT.1.2D0*XC) THEN
+        NS1=2*NHM/3
+        DX=(MIN(1.2D0*XC,XMAX)-XMIN)/DBLE(NS1-1)
+        DO I=2,NS1
+          NP=I
+          XT(I)=XT(I-1)+DX
+          DW(I)=FACTL*SEH1(XT(I))
+        ENDDO
+      ENDIF
+      IF(XT(NP).LT.XMAX-1.0D-10) THEN
+        DFX=EXP(LOG((XMAX)/XT(NP))/DBLE(NHM-NP))
+        NP1=NP+1
+        ICALC=0
+        DO I=NP1,NHM
+          NP=I
+          XT(I)=XT(I-1)*DFX
+          IF(ICALC.EQ.0) THEN
+            DW(I)=FACTL*SEH1(XT(I))
+            DWA=FACTR/XT(I)**2
+            IF(IELPO.EQ.-1) THEN  ! Exchange correction.
+              FEXP=XT(I)/(XE-XT(I))
+C             FEXP=1.0D0  !!!! NO EXCHANGE !!!!
+              DWA=DWA*(1.0D0-FEXP*(1.0D0-FEXP))
+            ENDIF
+            IF(ABS(DW(I)-DWA).LT.1.0D-4*DWA) ICALC=1
+          ELSE
+C  ****  High-Z electron-hole excitations. Moller or Rutherford
+C        differential cross section.
+            DW(I)=FACTR/XT(I)**2
+            IF(IELPO.EQ.-1) THEN  ! Exchange correction.
+              FEXP=XT(I)/(XE-XT(I))
+C             FEXP=1.0D0  !!!! NO EXCHANGE !!!!
+              DW(I)=DW(I)*(1.0D0-FEXP*(1.0D0-FEXP))
+            ENDIF
+          ENDIF
+        ENDDO
+      ENDIF
+      IF(NP.LT.3) THEN
+        XSEH=0.0D0
+        WRITE(6,*) 'WARNING: NP is too small (SEH0).'
+        RETURN
+      ENDIF
+      DW(NP)=EXP(LOG(DW(NP-1))+LOG(DW(NP-1)/DW(NP-2))
+     1      *(XT(NP)-XT(NP-1))/(XT(NP-1)-XT(NP-2)))
+C
+      IF(IWR.EQ.1) THEN
+        OPEN(9,FILE='ehdcs.dat')
+        DO I=1,NP
+          WRITE(9,'(1X,1P,5E14.6)') XT(I)/XC,DW(I)
+        ENDDO
+        CLOSE(9)
+      ENDIF
+C
+      FACT=2.0D0*PI/(XE*EF*EF)
+      XSEH=FACT*RMOM(XT,DW,NP,MORD)*EF**MORD
+      RETURN
+      END
+C  *********************************************************************
+C                       FUNCTION SEH1
+C  *********************************************************************
+      FUNCTION SEH1(X)
+C
+C     Integral of the DDCS over Z within the Lindhard continuum.
+C
+      IMPLICIT DOUBLE PRECISION (A-H,O-Z), INTEGER*4 (I-N)
+      COMMON/CXSFEG/EF,EP,CHI2,XP,ZC,XC,XE,SXE,IELPO
+      COMMON/CXSEH1/XX
+      EXTERNAL SEH2
+C
+      SEH1=0.0D0
+      SXP1=SQRT(X+1.0D0)
+      SXEX=SQRT(XE-X)
+      ZMIN=MAX(0.5D0*(SXE-SXEX),0.5D0*(SXP1-1.0D0))+1.0D-10
+      ZMAX=MIN(0.5D0*(SXE+SXEX),0.5D0*(SXP1+1.0D0))-1.0D-10
+      IF(ZMIN.GE.ZMAX) RETURN
+C
+      XX=X
+      IF(ABS(X-XC).LT.2.0D-2*XC) THEN
+        DZ=ZMAX-ZMIN
+        ZMINM=ZMIN+1.0D-7*(ZMAX-ZMIN)
+        CALL GABQ(SEH2,ZMINM,ZMAX,SUM,1.0D-6,IER)
+        IF(IER.EQ.1) THEN
+          WRITE(6,*) 'GABQ error in SEH1.'
+          STOP
+        ENDIF
+        SEH1=SUM
+      ELSE
+        CALL GABQ(SEH2,ZMIN,ZMAX,SUM,1.0D-6,IER)
+        IF(IER.EQ.1) THEN
+          WRITE(6,*) 'GABQ error in SEH1.'
+          STOP
+        ENDIF
+        SEH1=SUM
+      ENDIF
+      RETURN
+      END
+C  *********************************************************************
+C                       FUNCTION SEH2
+C  *********************************************************************
+      FUNCTION SEH2(Z)
+C
+C     Integrand of the DDCS for a point (Z,X) within the Lindhard
+C  continuum.
+C
+      IMPLICIT DOUBLE PRECISION (A-H,O-Z), INTEGER*4 (I-N)
+      PARAMETER(PI=3.1415926535897932D0)
+      COMMON/CXSFEG/EF,EP,CHI2,XP,ZC,XC,XE,SXE,IELPO
+      COMMON/CXSEH1/X
+C
+      SEH2=0.0D0
+      IF(Z.LT.1.0D-8) RETURN
+C  ****  F2 function.
+      IF(X.LT.1.0D0) THEN
+        IF(X.LT.4.0D0*Z*(1.0D0-Z)) THEN
+          F2=PI*X*0.125D0/Z  ! Region a.
+        ELSE
+          ZIN=1.0D0/Z
+          ZM=Z-X*ZIN*0.25D0
+          F2=PI*0.125D0*ZIN*(1.0D0-ZM*ZM)  ! Region b.
+        ENDIF
+      ELSE
+        ZIN=1.0D0/Z
+        ZM=Z-X*ZIN*0.25D0
+        F2=PI*0.125D0*ZIN*(1.0D0-ZM*ZM)  ! Region b.
+      ENDIF
+C
+      SEH2=Z*F2/((Z*Z+CHI2*F1(Z,X))**2+(CHI2*F2)**2)
+      IF(IELPO.EQ.-1) THEN  ! Exchange correction for electrons.
+        FEXP=4.0D0*Z*Z/(XE-X)
+C       FEXP=1.0D0  !!!! NO EXCHANGE !!!!
+        SEH2=SEH2*(1.0D0-FEXP*(1.0D0-FEXP))
+      ENDIF
+      RETURN
+      END
+C  *********************************************************************
+C                       FUNCTION F1
+C  *********************************************************************
+      FUNCTION F1(Z,X)
+C
+C     Lindhard's f_1(z,x) function.
+C
+      IMPLICIT DOUBLE PRECISION (A-H,O-Z), INTEGER*4 (I-N)
+C
+      IF(Z.LT.1.0D-5*X) THEN
+        R=(Z/X)**2
+        F1=-((16.0D0/3.0D0)+(256.0D0/5.0D0)*R)*R
+        RETURN
+      ENDIF
+C
+      ZIN=1.0D0/Z
+      ZM=Z-X*ZIN*0.25D0
+      IF(ABS(ZM).LT.1.0D-8) THEN
+        AUX1=2.0D0*ZM-(4.0D0/3.0D0)*ZM**3-(4.0D0/15.0D0)*ZM**5
+      ELSE
+        ARGL=ABS((1.0D0+ZM)/(1.0D0-ZM))
+        IF(ARGL.LT.1.0D-25.OR.ARGL.GT.1.0D25) THEN
+          AUX1=0.0D0
+        ELSE
+          AUX1=(1.0D0-ZM**2)*LOG(ARGL)
+        ENDIF
+      ENDIF
+C
+      ZP=Z+X*ZIN*0.25D0
+      IF(ABS(ZP).LT.1.0D-8) THEN
+        AUX2=2.0D0*ZP-(4.0D0/3.0D0)*ZP**3-(4.0D0/15.0D0)*ZP**5
+      ELSE
+        ARGL=ABS((1.0D0+ZP)/(1.0D0-ZP))
+        IF(ARGL.LT.1.0D-25.OR.ARGL.GT.1.0D25) THEN
+          AUX2=0.0D0
+        ELSE
+          AUX2=(1.0D0-ZP**2)*LOG(ARGL)
+        ENDIF
+      ENDIF
+C
+      F1=0.5D0+0.125D0*(AUX1+AUX2)*ZIN
+      RETURN
+      END
+C  *********************************************************************
+C                       SUBROUTINE GABQ
+C  *********************************************************************
+      SUBROUTINE GABQ(FCT,XL,XU,SUM,TOL,IER)
+C
+C     This subroutine calculates the value SUM of the integral of the
+C  (external) function FCT over the interval (XL,XU) using the 20-point
+C  Gauss quadrature method with an adaptive bipartition scheme.
+C
+C     TOL is the tolerance, i.e. the maximum allowed relative error; it
+C  should not exceed 1.0D-13. IER is an error flag; its output value is
+C  0 when the required accuracy has been attained and 1 otherwise.
+C
+C                              Francesc Salvat. Barcelona, January 2002.
+C
+      IMPLICIT DOUBLE PRECISION (A-H,O-Z), INTEGER*4 (I-N)
+      PARAMETER(NP=10,NST=128,NCALLS=20000)
+      DIMENSION X(NP),W(NP),S(NST),SN(NST),XR(NST),XRN(NST)
+C  ****  Gauss 20-point integration formula.
+C  Abscissas.
+      DATA X/7.6526521133497334D-02,2.2778585114164508D-01,
+     1       3.7370608871541956D-01,5.1086700195082710D-01,
+     2       6.3605368072651503D-01,7.4633190646015079D-01,
+     3       8.3911697182221882D-01,9.1223442825132591D-01,
+     4       9.6397192727791379D-01,9.9312859918509492D-01/
+C  Weights.
+      DATA W/1.5275338713072585D-01,1.4917298647260375D-01,
+     1       1.4209610931838205D-01,1.3168863844917663D-01,
+     2       1.1819453196151842D-01,1.0193011981724044D-01,
+     3       8.3276741576704749D-02,6.2672048334109064D-02,
+     4       4.0601429800386941D-02,1.7614007139152118D-02/
+C  ****  Error control.
+      CTOL=MIN(MAX(TOL,1.0D-13),1.0D-2)
+      PTOL=0.01D0*CTOL
+      ERR=1.0D35
+      IER=0
+C  ****  Gauss integration from XL to XU.
+      H=XU-XL
+      SUM=0.0D0
+      A=0.5D0*(XU-XL)
+      B=0.5D0*(XL+XU)
+      C=A*X(1)
+      D=W(1)*(FCT(B+C)+FCT(B-C))
+      DO I1=2,NP
+        C=A*X(I1)
+        D=D+W(I1)*(FCT(B+C)+FCT(B-C))
+      ENDDO
+      ICALL=NP+NP
+      LH=1
+      S(1)=D*A
+      XR(1)=XL
+C  ****  Adaptive bipartition scheme.
+    1 CONTINUE
+      HO=H
+      H=0.5D0*H
+      SUMR=0.0D0
+      LHN=0
+      DO I=1,LH
+        SI=S(I)
+        XA=XR(I)
+        XB=XA+H
+        XC=XA+HO
+        A=0.5D0*(XB-XA)
+        B=0.5D0*(XB+XA)
+        C=A*X(1)
+        D=W(1)*(FCT(B+C)+FCT(B-C))
+        DO I2=2,NP
+          C=A*X(I2)
+          D=D+W(I2)*(FCT(B+C)+FCT(B-C))
+        ENDDO
+        S1=D*A
+        A=0.5D0*(XC-XB)
+        B=0.5D0*(XC+XB)
+        C=A*X(1)
+        D=W(1)*(FCT(B+C)+FCT(B-C))
+        DO I3=2,NP
+          C=A*X(I3)
+          D=D+W(I3)*(FCT(B+C)+FCT(B-C))
+        ENDDO
+        S2=D*A
+        ICALL=ICALL+4*NP
+        S12=S1+S2
+        IF(ABS(S12-SI).LE.MAX(PTOL*ABS(S12),1.0D-25)) THEN
+          SUM=SUM+S12
+        ELSE
+          SUMR=SUMR+S12
+          LHN=LHN+2
+          IF(LHN.GT.NST) GO TO 2
+          SN(LHN)=S2
+          XRN(LHN)=XB
+          SN(LHN-1)=S1
+          XRN(LHN-1)=XA
+        ENDIF
+        IF(ICALL.GT.NCALLS) GO TO 2
+      ENDDO
+      ERR=ABS(SUMR)/MAX(ABS(SUMR+SUM),1.0D-25)
+      IF(ERR.LT.CTOL.OR.LHN.EQ.0) RETURN
+      LH=LHN
+      DO I=1,LH
+        S(I)=SN(I)
+        XR(I)=XRN(I)
+      ENDDO
+      GO TO 1
+C  ****  Warning (low accuracy) message.
+    2 CONTINUE
+      IER=1
+      WRITE(6,11)
+   11 FORMAT(/2X,'>>> GABQ. Gauss adaptive-bipartition quadrature.')
+      WRITE(6,12) XL,XU,TOL
+   12 FORMAT(2X,'XL =',1P,E19.12,',  XU =',E19.12,',  TOL =',E8.1)
+      WRITE(6,13) ICALL,SUM,ERR,LHN
+   13 FORMAT(2X,'NCALLS = ',I5,',  SUM =',1P,E20.13,',  ERR =',E8.1,
+     1      /2X,'Number of open subintervals =',I3)
+      WRITE(6,14)
+   14 FORMAT(2X,'WARNING: the required accuracy has not been ',
+     1  'attained.'/)
+      RETURN
+      END
+
+
+CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
+C
+C                  *****************************
+C                  *  SUBROUTINE PACKAGE DPWA  *
+C                  *****************************
+C
+C
+C                                          Francesc Salvat.
+C                                          Universitat de Barcelona.
+C                                          July 19, 2003
+C
+C
+C     Dirac Partial Wave Analysis for elastic scattering of electrons
+C  and positrons by Coulomb fields with short-range central
+C  modifications. The radial Dirac equation is solved by using
+C  subroutines taken from the RADIAL FORTRAN package described in the
+C  reference
+C    F. Salvat, J. M. Fernandez-Varea and W. Williamson, Jr.
+C       Comput. Phys. Commun. 90 (1995) 151.
+C    with modifications by F. Salvat et al. (internal report,
+C       University of Barcelona, 2001).
+C
+C     The calling sequence from the main program is:
+C
+C****   CALL DPWA0(EV,NDELTA,ISCH)
+C
+C    This subroutine determines the phase shifts. It acts as the
+C  initialization routine for the evaluation of scattering amplitudes
+C  and differential cross sections.
+C
+C****   CALL DPWA(TH,CF,CG,DCS,SPL,ERRF,ERRG)
+C
+C    Subroutine DPWA gives elastic scattering functions at the
+C  scattering angle TH obtained from the phase shifts calculated
+C  previously by subroutine DPWA0.
+C
+C
+C            ****  All I/O energies and lengths in eV and cm, resp.
+C
+C  *********************************************************************
+C                      SUBROUTINE DPWA0
+C  *********************************************************************
+      SUBROUTINE DPWA0(EV,NDELTA,ISCH)
+C
+C     This subroutine computes Dirac phase shifts, differential cross
+C  sections and scattering amplitudes for elastic scattering of
+C  electrons in central fields.
+C
+C  Input arguments:
+C     EV ....... effective kinetic energy of the projectile (eV).
+C     NDELTA ... number of required phase shifts (LT.25000).
+C     ISCH ..... =1: all phase shifts are computed by solving the radial
+C                    equation.
+C                =2: only phase shifts of selected orders are computed
+C                    from the solution of the radial equation, the
+C                    others are obtained by lin-log natural cubic spline
+C                    interpolation. For high energies, ISCH=2 leads to a
+C                    considerable reduction of the calculation time.
+C
+C  Input (through the common block /FIELD/):
+C     R(I) .... radial grid points (radii in increasing order). The
+C               first point in the grid must be the origin, i.e. R(1)=0.
+C               Repeated values are interpreted as discontinuities.
+C     RV(I).... R(I) times the potential energy at R=R(I). The last
+C               component, RV(NP), is assumed to be equal to the
+C               asymptotic value.
+C     NP ...... number of input grid points.
+C
+C *** NOTE: The radii and potential values, R(I) and RV(I), are in
+C           atomic units.
+C
+C  Output (through the common block /DCSTAB/):
+C     ECS ........ total cross section (cm**2)
+C                    (only for finite range fields).
+C     TCS1 ....... 1st transport cross section (cm**2)
+C                    (only for finite range fields).
+C     TCS2 ....... 2nd transport cross section (cm**2)
+C                    (only for finite range fields).
+C     TH(I) ...... scattering angles (in deg)
+C     XT(I) ...... values of (1-COS(TH(I)))/2.0D0.
+C     DCST(I) .... differential cross section per unit solid angle at
+C                    TH(I) (cm**2/sr).
+C     ERROR(I) ... estimated relative uncertainty of the computed DCS
+C                    value.
+C     NTAB ....... number of angles in the table.
+C
+C  NOTE: The values of ECS, TCS1 and TCS2 are computed from the DCS
+C  table. This introduces a certain error (of the order of 0.01 per
+C  cent) but ensures consistency of multiple scattering simulations
+C  using the DCS table.
+C
+C
+      IMPLICIT DOUBLE PRECISION (A-B,D-H,O-Z), COMPLEX*16 (C),
+     1   INTEGER*4 (I-N)
+      PARAMETER (A0B=5.291772083D-9)  ! Bohr radius (cm)
+      PARAMETER (HREV=27.2113834D0)  ! Hartree energy (eV)
+      PARAMETER (A0B2=A0B*A0B)
+      PARAMETER (SL=137.03599976D0)  ! Speed of light (1/alpha)
+      PARAMETER (PI=3.1415926535897932D0,FOURPI=4.0D0*PI)
+C  ****  Input-output.
+      PARAMETER (NDIM=1000)
+      COMMON/FIELD/R(NDIM),RV(NDIM),NP
+      PARAMETER (NGT=650)
+      COMMON/DCSTAB/ECS,TCS1,TCS2,TH(NGT),XT(NGT),DCST(NGT),SPOL(NGT),
+     1              ERROR(NGT),NTAB
+C  ****  Link with the RADIAL package.
+      PARAMETER (NPPG=NDIM+1,NPTG=NDIM+NPPG)
+      COMMON/RGRID/RRR(NPTG),P(NPTG),Q(NPTG),INDD(NPTG),NRT
+      COMMON/VGRID/RG(NPPG),RVG(NPPG),VA(NPPG),VB(NPPG),VC(NPPG),
+     1             VD(NPPG),NVT
+C  ****  Phase shifts and partial wave series coefficients.
+      PARAMETER (NPC=1500,NDM=25000)
+      DIMENSION DPI(NDM),DMI(NDM)
+      COMMON/PHASES/DP(NDM),DM(NDM),NPH,ISUMP
+      COMMON/WORK/XL(NDM),SA(NDM),SB(NDM),SC(NDM),SD(NDM),P1(NDM)
+      COMMON/CSA/CFL(NDM),CGL(NDM),CFM(NDM),CGM(NDM),NPHM,IZINF
+      COMMON/CRMORU/CFMC(NPC),CGMC(NPC),DPC(NPC),DMC(NPC),
+     1              CFC,CGC,RUTHC,WATSC,RK2,ERRFC,ERRGC,NPC1
+C
+      CI=DCMPLX(0.0D0,1.0D0)
+      ISUMP=0
+C
+      OPEN(UNIT=98,FILE='dpwa.dat')
+      WRITE(98,2000)
+ 2000 FORMAT(//2X,'**** PARTIAL WAVE ANALYSIS (DPWA0) ',
+     1  42('*')/)
+C
+      NDELT=NDELTA
+      IF(NDELT.GT.NDM) THEN
+        WRITE(98,2001)
+ 2001   FORMAT(/2X,'WARNING: NDELTA IS TOO LARGE')
+        NDELT=NDM
+      ENDIF
+      IF(NDELT.LT.6) NDELT=6
+      EPS=1.0D-14
+      EPSCUT=1.0D-9
+C
+      E=EV/HREV
+C
+C  ****  Initialization of the RADIAL package.
+C
+      CALL VINT(R,RV,NP)
+      ZINF=RVG(NVT)
+      IF(DABS(ZINF).GT.1.0D-10) THEN
+        IZINF=1
+        CALL DPWAC0(ZINF,EV)
+        IF(NDELT.GT.8000) NDELT=8000
+      ELSE
+        IZINF=0
+      ENDIF
+      DO I=1,NVT
+        RRR(I)=RG(I)
+        INDD(I)=I
+      ENDDO
+      NRT=NVT
+C
+      WRITE(98,2002) EV
+ 2002 FORMAT(/2X,'KINETIC ENERGY =',1P,E12.5,' eV')
+      IF(E.LT.0.0D0) THEN
+        WRITE(98,2003)
+        WRITE(6,2003)
+ 2003   FORMAT(//2X,'NEGATIVE ENERGY. STOP.')
+        STOP
+      ENDIF
+      RK=DSQRT(E*(E+2.0D0*SL*SL))/SL
+C
+      IF(IZINF.EQ.1) WRITE(98,2004)
+ 2004 FORMAT(/2X,'ONLY INNER PHASE SHIFTS ARE TABULATED')
+      WRITE(98,2005)
+ 2005 FORMAT(/6X,'L',7X,'PHASE(SPIN UP)',5X,'PHASE(SPIN DOWN)',
+     1       /2X,47('-'))
+      ISCH0=ISCH
+      IF(ISCH0.EQ.2.AND.EV.GT.1000.0D0) GO TO 1
+C
+C  ****  ISCH0=1, all phase shifts are computed by solving the radial
+C        equation.
+C
+      L=0
+      CALL DPHASE(E,EPS,PHP,-1,IER)
+      IF(IER.NE.0) STOP
+      PHM=0.0D0
+      WRITE(98,2006) L,PHP,PHM
+      WRITE(6,2006) L,PHP,PHM
+ 2006 FORMAT(3X,I5,4X,1P,E16.8,4X,E16.8)
+      DP(1)=PHP
+      DM(1)=0.0D0
+C
+      IFIRST=2
+   33 CONTINUE
+      ISUMP=1
+      TST=0.0D0
+      DO I=IFIRST,NDELT
+        L=I-1
+        CALL DPHASE(E,EPS,PHP,-L-1,IER)
+        IF(IER.NE.0) STOP
+        CALL DPHASE(E,EPS,PHM,L,IER)
+        IF(IER.NE.0) STOP
+        DP(I)=PHP
+        DM(I)=PHM
+        TST=DMAX1(DABS(PHP),DABS(PHM),DABS(DP(I-1)))
+        NPH=I
+        WRITE(98,2006) L,PHP,PHM
+        WRITE(6,2006) L,PHP,PHM
+        IF(TST.LT.EPSCUT.AND.L.GT.10) GO TO 6
+C  ****  When the last phase shift (spin up) differs in more than 20 per
+C  cent from the quadratic extrapolation, accumulated roundoff errors
+C  may be important and the calculation of phase shifts is discontinued.
+        IF(I.GT.500) THEN
+          DPEXT=DP(I-3)+3.0D0*(DP(I-1)-DP(I-2))
+          DPMAX=MAX(ABS(DP(I-3)),ABS(DP(I-2)),ABS(DP(I-1)),ABS(DP(I)))
+          IF(ABS(DP(I)-DPEXT).GT.0.20D0*DPMAX) THEN
+            NPH=I-1
+            WRITE(98,2107)
+            WRITE(6,2107)
+ 2107 FORMAT(/2X,'WARNING: Possible accumulation of round-off errors.')
+            GO TO 6
+          ENDIF
+        ENDIF
+      ENDDO
+      WRITE(98,2007) TST
+      WRITE(6,2007) TST
+ 2007 FORMAT(/2X,'WARNING: TST =',1P,E11.4,'. CHECK CONVERGENCE.')
+      GO TO 6
+C
+C  ****  ISCH0=2, only inner phase shifts of orders L in a given grid
+C        are computed from the solution of the radial equation. Phase
+C        shifts of orders not included in this grid are obtained by
+C        lin-log cubic spline interpolation.
+C          The adopted grid is: 0(1)100(5)300(10) ...
+C
+C        This is a somewhat risky procedure, which is based on the
+C        observed variation of the calculated phase shifts with L for
+C        atomic scattering fields. When a change of sign is found, all
+C        the phases are recalculated.
+C
+    1 L=0
+      CALL DPHASE(E,EPS,PHP,-1,IER)
+      IF(IER.NE.0) STOP
+      PHM=0.0D0
+      WRITE(98,2006) L,PHP,PHM
+      WRITE(6,2006) L,PHP,PHM
+      DP(1)=PHP
+      DM(1)=0.0D0
+C
+      LMAX=NDELT-1
+      IND=0
+      IADD=1
+      LPP=1
+    2 L=LPP
+      CALL DPHASE(E,EPS,PHP,-L-1,IER)
+      IF(IER.NE.0) STOP
+      CALL DPHASE(E,EPS,PHM,L,IER)
+      IF(IER.NE.0) STOP
+      WRITE(6,2006) L,PHP,PHM
+C
+      DP(L+1)=PHP
+      DM(L+1)=PHM
+C
+      IF(L.LT.95) THEN
+        WRITE(98,2006) L,PHP,PHM
+      ELSE
+        IF(DMAX1(DABS(PHP),DABS(PHM)).LT.EPSCUT) GO TO 3
+        IND=IND+1
+        XL(IND)=L
+        DPI(IND)=PHP
+        DMI(IND)=PHM
+        IF(IND.GT.1) THEN
+          S1=SIGN(PI,DPI(IND))
+          S0=SIGN(PI,DPI(IND-1))
+          IF(S1*S0.LT.0.0D0.AND.L.LT.500) THEN
+            IF(DABS(DPI(IND-1)).LT.1.0D-6.AND.L.GT.300) THEN
+              IND=IND-1
+              L=XL(IND)+0.5D0
+              GO TO 3
+            ENDIF
+            ISCH0=1
+            IFIRST=MIN(L,94)
+            GO TO 33
+          ENDIF
+          S1=SIGN(PI,DMI(IND))
+          S0=SIGN(PI,DMI(IND-1))
+          IF(S1*S0.LT.0.0D0.AND.L.LT.500) THEN
+            IF(DABS(DMI(IND-1)).LT.1.0D-6.AND.L.GT.300) THEN
+              IND=IND-1
+              L=XL(IND)+0.5D0
+              GO TO 3
+            ENDIF
+            ISCH0=1
+            IFIRST=MIN(L,94)
+            GO TO 33
+          ENDIF
+        ENDIF
+        IF(L.GT.500.AND.DABS(DPI(IND-1)).LT.1.0D-5) THEN
+          I=IND
+          DPEXT=DPI(I-3)+3.0D0*(DPI(I-1)-DPI(I-2))
+          DPMAX=MAX(ABS(DPI(I-3)),ABS(DPI(I-2)),ABS(DPI(I-1)),
+     1          ABS(DPI(I)))
+          IF(ABS(DPI(I)-DPEXT).GT.0.20D0*DPMAX) THEN
+            IND=I-1
+            WRITE(98,2107)
+            WRITE(6,2107)
+            GO TO 3
+          ENDIF
+          DMEXT=DMI(I-3)+3.0D0*(DMI(I-1)-DMI(I-2))
+          DMMAX=MAX(ABS(DMI(I-3)),ABS(DMI(I-2)),ABS(DMI(I-1)),
+     1          ABS(DMI(I)))
+          IF(ABS(DMI(I)-DMEXT).GT.0.20D0*DMMAX) THEN
+            IND=I-1
+            WRITE(98,2107)
+            WRITE(6,2107)
+            GO TO 3
+          ENDIF
+        ENDIF
+      ENDIF
+      TST=DMAX1(DABS(PHP),DABS(PHM))
+      IF(TST.LT.EPSCUT.AND.L.GT.3) GO TO 3
+      IF(L.GE.LMAX) GO TO 3
+C
+      IF(L.GT.99) IADD=5
+      IF(L.GT.299) IADD=10
+      IF(L.GT.599) IADD=20
+      IF(L.GT.1199) IADD=50
+      IF(L.GT.2999) IADD=100
+      IF(L.GT.9999) IADD=250
+      LPP=L+IADD
+      IF(LPP.GT.LMAX) LPP=LMAX
+      GO TO 2
+C
+C  ****  Check consistency of sparsely tabulated phase shifts.
+C        A discontinuity larger than 0.25*PI is considered as
+C        a symptom of numerical inconsistencies.
+C
+    3 CONTINUE
+      NPH=L+1
+      TST=0.0D0
+      DO I=1,IND
+        WRITE(98,2008) INT(XL(I)+0.5D0),DPI(I),DMI(I)
+ 2008   FORMAT(3X,I5,4X,1P,E16.8,4X,E16.8,'  i')
+        IF(I.GT.1) THEN
+          TST=MAX(TST,DABS(DPI(I)-DPI(I-1)),DABS(DMI(I)-DMI(I-1)))
+        ENDIF
+      ENDDO
+      IF(IND.LT.4) GO TO 6
+      IF(TST.GT.0.25D0*PI) THEN
+        WRITE(98,2009)
+        WRITE(6,2009)
+ 2009   FORMAT(/2X,'ERROR: DIRECTLY COMPUTED PHASE SHIFTS SHOW',
+     1    ' LARGE DISCONTINUITIES.')
+        STOP
+      ENDIF
+C
+C  ****  Interpolated phase shifts (lin-log cubic spline).
+C
+      IF(DPI(IND).GT.0.0D0) THEN
+        ITRAN=+1.0D0
+      ELSE
+        ITRAN=-1.0D0
+      ENDIF
+      DO I=1,IND
+        DPI(I)=DLOG(DABS(DPI(I)))
+      ENDDO
+      CALL SPLINE(XL,DPI,SA,SB,SC,SD,0.0D0,0.0D0,IND)
+      DO 4 I=2,NPH
+        L=I-1
+        IF(L.LT.95) GO TO 4
+        RL=L
+        CALL FINDI(XL,RL,IND,J)
+        DP(I)=SA(J)+RL*(SB(J)+RL*(SC(J)+RL*SD(J)))
+        DP(I)=ITRAN*DEXP(DP(I))
+    4 CONTINUE
+C
+      IF(DMI(IND).GT.0.0D0) THEN
+        ITRAN=+1.0D0
+      ELSE
+        ITRAN=-1.0D0
+      ENDIF
+      DO I=1,IND
+        DMI(I)=DLOG(DABS(DMI(I)))
+      ENDDO
+      CALL SPLINE(XL,DMI,SA,SB,SC,SD,0.0D0,0.0D0,IND)
+      DO 5 I=2,NPH
+        L=I-1
+        IF(L.LT.95) GO TO 5
+        RL=L
+        CALL FINDI(XL,RL,IND,J)
+        DM(I)=SA(J)+RL*(SB(J)+RL*(SC(J)+RL*SD(J)))
+        IF(ITRAN.NE.0) DM(I)=ITRAN*DEXP(DM(I))
+    5 CONTINUE
+      TST=DMAX1(DABS(DP(NPH)),DABS(DM(NPH)))
+      IF(TST.GT.10.0D0*EPSCUT) THEN
+        WRITE(98,2007) TST
+        WRITE(6,2007) TST
+      ENDIF
+C
+C  ************  Coefficients in the partial-wave expansion.
+C
+    6 CONTINUE
+      CFACT=1.0D0/(2.0D0*CI*RK)
+      IF(IZINF.EQ.1) THEN
+        CXP=CDEXP(2.0D0*CI*DP(1))
+        CXPC=CDEXP(2.0D0*CI*DPC(1))
+        CFL(1)=CXPC*(CXP-1)*CFACT
+        CGL(1)=0.0D0
+        DO I=2,NPH
+          L=I-1
+          CXP=CDEXP(2.0D0*CI*DP(I))
+          CXM=CDEXP(2.0D0*CI*DM(I))
+          CXPC=CDEXP(2.0D0*CI*DPC(I))
+          CXMC=CDEXP(2.0D0*CI*DMC(I))
+          CFL(I)=((L+1)*CXPC*(CXP-1)+L*CXMC*(CXM-1))*CFACT
+          CGL(I)=(CXMC*(CXM-1)-CXPC*(CXP-1))*CFACT
+        ENDDO
+      ELSE
+        CXP=CDEXP(2*CI*DP(1))
+        CFL(1)=(CXP-1.0D0)*CFACT
+        CGL(1)=0.0D0
+        DO I=2,NPH
+          L=I-1
+          CXP=CDEXP(2.0D0*CI*DP(I))
+          CXM=CDEXP(2.0D0*CI*DM(I))
+          CFL(I)=((L+1)*(CXP-1)+L*(CXM-1))*CFACT
+          CGL(I)=CXM*(1.0D0-CDEXP(2.0D0*CI*(DP(I)-DM(I))))*CFACT
+        ENDDO
+      ENDIF
+C
+C  ****  Reduced series (two iterations).
+C
+      IF(NPH.GE.250.AND.ISUMP.EQ.0) THEN
+        DO I=1,NPH
+          CFM(I)=CFL(I)
+          CGM(I)=CGL(I)
+        ENDDO
+C
+        NPHM=NPH
+        DO 7 NTR=1,2
+          NPHM=NPHM-1
+          CFC=0.0D0
+          CFP=CFM(1)
+          CGC=0.0D0
+          CGP=CGM(1)
+          DO I=1,NPHM
+            RL=I-1
+            CFA=CFC
+            CFC=CFP
+            CFP=CFM(I+1)
+            CFM(I)=CFC-CFP*(RL+1)/(RL+RL+3)-CFA*RL/(RL+RL-1)
+            CGA=CGC
+            CGC=CGP
+            CGP=CGM(I+1)
+            CGM(I)=CGC-CGP*(RL+2)/(RL+RL+3)-CGA*(RL-1)/(RL+RL-1)
+          ENDDO
+    7   CONTINUE
+      ENDIF
+C
+C  ****  Scattering amplitudes and DCS.
+C
+      WRITE(98,2010)
+ 2010 FORMAT(//2X,'*** SCATTERING AMPLITUDES AND DIFFERENT',
+     1  'IAL CROSS SECTION ***')
+      WRITE(98,2011)
+ 2011 FORMAT(/4X,'ANGLE',6X,'DCS',7X,'ASYMMETRY',4X,'DIRECT AMPLITU',
+     1  'DE',7X,'SPIN-FLIP AMPLITUDE',5X,'ERROR',/4X,'(deg)',3X,
+     2  '(cm**2/sr)',22X,'(cm)',20X,'(cm)',/2X,91('-'))
+C
+C  ****  Angular grid (TH in deg).
+C
+      TH(1)=0.0D0
+      TH(2)=1.0D-4
+      I=2
+   10 CONTINUE
+      I=I+1
+      IF(TH(I-1).LT.0.9999D-3) THEN
+        TH(I)=TH(I-1)+2.5D-5
+      ELSE IF(TH(I-1).LT.0.9999D-2) THEN
+        TH(I)=TH(I-1)+2.5D-4
+      ELSE IF(TH(I-1).LT.0.9999D-1) THEN
+        TH(I)=TH(I-1)+2.5D-3
+      ELSE IF(TH(I-1).LT.0.9999D+0) THEN
+        TH(I)=TH(I-1)+2.5D-2
+      ELSE IF(TH(I-1).LT.0.9999D+1) THEN
+        TH(I)=TH(I-1)+1.0D-1
+      ELSE IF(TH(I-1).LT.2.4999D+1) THEN
+        TH(I)=TH(I-1)+2.5D-1
+      ELSE
+        TH(I)=TH(I-1)+5.0D-1
+      ENDIF
+      IF(I.GT.NGT) STOP 'DPWA0. The NGT parameter is too small.'
+      IF(TH(I).LT.180.0D0) GO TO 10
+      NTAB=I
+C
+      DO I=1,NTAB
+        THR=TH(I)*PI/180.0D0
+        XT(I)=(1.0D0-DCOS(THR))/2.0D0
+        CALL DPWA(THR,CF,CG,DCS,SPL,ERRF,ERRG)
+        IF(DMAX1(ERRF,ERRG).GT.0.95D0) THEN
+          ERR=1.0D0
+        ELSE
+          ACF=CDABS(CF)**2
+          ACG=CDABS(CG)**2
+          ERR=2.0D0*(ACF*ERRF+ACG*ERRG)/DMAX1(DCS,1.0D-45)
+        ENDIF
+        DCST(I)=DCS
+        ERROR(I)=DMAX1(ERR,1.0D-7)
+        SPOL(I)=SPL
+        WRITE(98,2012) TH(I),DCST(I),SPOL(I),CF,CG,ERROR(I)
+ 2012   FORMAT(1X,1P,E10.3,E12.5,1X,E10.3,2(1X,'(',E10.3,',',
+     1    E10.3,')'),E10.2)
+      ENDDO
+C
+C  ************  Total and momentum transfer cross sections.
+C                Convergence test (only for finite range fields).
+C
+      IF(IZINF.EQ.0) THEN
+        INC=5
+        IF(ISUMP.EQ.1) INC=1
+        TST1=0.0D0
+        TST2=0.0D0
+        ECS=4.0D0*PI*CFL(1)*DCONJG(CFL(1))
+        TCS=0.0D0
+        ECSO=ECS
+        TCSO=TCS
+        DO I=2,NPH
+          L=I-1
+          RL=L
+          DECS=CFL(I)*DCONJG(CFL(I))+RL*(L+1)*CGL(I)*DCONJG(CGL(I))
+          DECS=4.0D0*PI*DECS/(L+L+1)
+          DTCS=CFL(L)*DCONJG(CFL(I))+DCONJG(CFL(L))*CFL(I)
+     1        +(L-1)*(RL+1)*(CGL(L)*DCONJG(CGL(I))
+     2        +DCONJG(CGL(L))*CGL(I))
+          DTCS=4.0D0*PI*DTCS*L/((RL+L-1)*(L+L+1))
+          ECS=ECS+DECS
+          TCS=TCS+DTCS
+C  ****  Convergence test.
+          ITW=L-(L/INC)*INC
+          IF(ITW.EQ.0) THEN
+            TST1=DABS(ECS-ECSO)/(DABS(ECS)+1.0D-35)
+            TST2=DABS(TCS-TCSO)/(DABS(TCS)+1.0D-35)
+            ECSO=ECS
+            TCSO=TCS
+          ENDIF
+        ENDDO
+        TST=DMAX1(TST1,TST2)
+        TCS=ECS-TCS
+        IF(TST.GT.1.0D-5.AND.NPH.GT.40) THEN
+          WRITE(98,2007) TST
+          WRITE(6,2007) TST
+        ENDIF
+        ECS=ECS*A0B2
+        TCS=TCS*A0B2
+C
+C  ****  ECS and TCSs are evaluated from the DCS table.
+C
+        ECS0=FOURPI*RMOM(XT,DCST,NTAB,0)
+        ECS1=FOURPI*RMOM(XT,DCST,NTAB,1)
+        ECS2=FOURPI*RMOM(XT,DCST,NTAB,2)
+        TST1=DABS(ECS-ECS0)/(DABS(ECS)+1.0D-35)
+        WRITE(98,2013) ECS,ECS0,TST1
+        WRITE(6,2013) ECS,ECS0,TST1
+ 2013   FORMAT(/2X,'TOTAL ELASTIC CROSS SECTION =',1P,E13.6,' cm**2',
+     1         /2X,'             FROM DCS TABLE =',E13.6,
+     2         '  (REL. DIF. =',E9.2,')')
+        TCS1=2.0D0*ECS1
+        TCS2=6.0D0*(ECS1-ECS2)
+        TST2=DABS(TCS-TCS1)/(DABS(TCS)+1.0D-35)
+        WRITE(98,2014) TCS,TCS1,TST2
+        WRITE(6,2014) TCS,TCS1,TST2
+ 2014   FORMAT(/2X,'1ST TRANSPORT CROSS SECTION =',1P,E13.6,' cm**2',
+     1         /2X,'             FROM DCS TABLE =',E13.6,
+     2         '  (REL. DIF. =',E9.2,')')
+        WRITE(98,2015) TCS2
+        WRITE(6,2015) TCS2
+ 2015   FORMAT(/2X,'2ND TRANSPORT CROSS SECTION =',1P,E13.6,' cm**2')
+        TST=DMAX1(TST1,TST2)
+        IF(TST.GT.2.0D-3) THEN
+          WRITE(98,2016)
+          WRITE(6,2016)
+        ENDIF
+      ENDIF
+ 2016 FORMAT(/2X,'WARNING: RELATIVE DIFFERENCES ARE TOO LARGE.',
+     1       /11X,'THE DCS TABLE IS NOT CONSISTENT.')
+C
+      WRITE(98,2017)
+ 2017 FORMAT(/2X,'**** DPWA0 ENDED ',60('*')/)
+      CLOSE(UNIT=98)
+C
+      RETURN
+      END
+C  *********************************************************************
+C                       SUBROUTINE DPWA
+C  *********************************************************************
+      SUBROUTINE DPWA(TH,CF,CG,DCS,SPL,ERRF,ERRG)
+C
+C    This subroutine gives various elastic scattering functions at the
+C  scattering angle TH (in radians) computed from Dirac phase shifts.
+C  It should be previously initialized by calling subroutine DPWA0.
+C
+C  Input argument:
+C     TH ....... scattering angle (in rad)
+C
+C  Output arguments:
+C     CF ....... F scattering amplitude (cm).
+C     CG ....... G scattering amplitude (cm).
+C     DCS ...... differential cross section per unit solid angle for
+C                unpolarized beams.
+C     SPL ...... asymmetry function.
+C     ERRF ..... relative uncertainty of CF.
+C     ERRG ..... relative uncertainty of CG.
+C
+      IMPLICIT DOUBLE PRECISION (A-B,D-H,O-Z),COMPLEX*16 (C),
+     1   INTEGER*4 (I-N)
+      PARAMETER (A0B=5.291772083D-9)  ! Bohr radius (cm)
+      PARAMETER (HREV=27.2113834D0)  ! Hartree energy (eV)
+      PARAMETER (A0B2=A0B*A0B)
+      PARAMETER (NDM=25000,NPC=1500,TOL=5.0D-8)
+C  ****  Phase shifts and partial wave series coefficients.
+      COMMON/PHASES/DP(NDM),DM(NDM),NPH,ISUMP
+      COMMON/CSA/CFL(NDM),CGL(NDM),CFM(NDM),CGM(NDM),NPHM,IZINF
+      COMMON/CRMORU/CFMC(NPC),CGMC(NPC),DPC(NPC),DMC(NPC),
+     1              CFC,CGC,RUTHC,WATSC,RK2,ERRFC,ERRGC,NPC1
+C
+      X=DCOS(TH)
+      Y=DSIN(TH)
+      TST=1.0D35
+C
+C  ************  Reduced series method. Only when TH is greater
+C                than 1.0 deg and NPH.ge.250.
+C
+      IF(TH.LT.1.74D-2.OR.NPH.LT.250.OR.ISUMP.EQ.1) THEN
+        CFO=0.0D0
+        CGO=0.0D0
+        ERRFO=1.0D10
+        ERRGO=1.0D10
+        GO TO 10
+      ENDIF
+      FACT=1.0D0/(1.0D0-X)**2
+C
+C  ****  F scattering amplitude.
+C
+      P2=1.0D0
+      P3=X
+      CFS=CFM(1)
+      CFSO=CFS
+      CFS=CFS+CFM(2)*P3
+      DO I=3,NPHM
+        L=I-1
+        P1=P2
+        P2=P3
+        P3=((L+L-1)*X*P2-(L-1)*P1)/L
+        CTERM=CFM(I)*P3
+        CFS=CFS+CTERM
+C  ****  Convergence test.
+        IF(L.LT.149) THEN
+          INC=1
+        ELSE IF(L.LT.999) THEN
+          INC=5
+        ELSE
+          INC=25
+        ENDIF
+        ITW=L-(L/INC)*INC
+        IF(ITW.EQ.0) THEN
+          TST=CDABS(CFS-CFSO)/DMAX1(CDABS(CFS),1.0D-45)
+          CFSO=CFS
+        ENDIF
+      ENDDO
+      CF=FACT*CFS
+      ERRF=TST
+C
+C  ****  G scattering amplitude.
+C
+      IF(Y.LT.1.0D-30) THEN
+        CG=0.0D0
+        ERRG=0.0D0
+      ELSE
+        P2=1.0D0
+        P3=3*X
+        CGS=CGM(2)
+        CGSO=CGS
+        CGS=CGS+CGM(3)*P3
+        DO I=4,NPHM
+          L=I-1
+          P1=P2
+          P2=P3
+          P3=((L+L-1)*X*P2-L*P1)/(L-1)
+          CTERM=CGM(I)*P3
+          CGS=CGS+CTERM
+C  ****  Convergence test.
+          IF(L.LT.149) THEN
+            INC=1
+          ELSE IF(L.LT.999) THEN
+            INC=5
+          ELSE
+            INC=25
+          ENDIF
+          ITW=L-(L/INC)*INC
+          IF(ITW.EQ.0) THEN
+            TST=CDABS(CGS-CGSO)/DMAX1(CDABS(CGS),1.0D-45)
+            CGSO=CGS
+          ENDIF
+        ENDDO
+        CG=FACT*Y*CGS
+        ERRG=TST
+      ENDIF
+C
+      IF(ERRF.LT.TOL.AND.ERRG.LT.TOL) GO TO 20
+      CFO=CF
+      ERRFO=ERRF
+      CGO=CG
+      ERRGO=ERRG
+C
+C  ************  TH smaller than 1.0 deg or NPH.LT.250 or ISUMP=1.
+C
+   10 CONTINUE
+C  ****  If IZINF=1, scattering functions are calculated only for
+C        TH larger than 0.5 deg.
+      IF(IZINF.EQ.1.AND.TH.LT.0.008726D0) THEN
+        CF=0.0D0
+        CG=0.0D0
+        ERRF=1.0D0
+        ERRG=1.0D0
+        DCS=1.0D-45
+        SPL=0.0D0
+        RETURN
+      ENDIF
+C
+C  ****  F scattering amplitude.
+C
+      P2=1.0D0
+      P3=X
+      CFS=CFL(1)
+      CFSO=CFS
+      CFS=CFS+CFL(2)*P3
+      DO I=3,NPH
+        L=I-1
+        P1=P2
+        P2=P3
+        P3=((L+L-1)*X*P2-(L-1)*P1)/L
+        CTERM=CFL(I)*P3
+        CFS=CFS+CTERM
+C  ****  Convergence test.
+        IF(L.LT.149) THEN
+          INC=1
+        ELSE IF(L.LT.999) THEN
+          INC=5
+        ELSE
+          INC=25
+        ENDIF
+        ITW=L-(L/INC)*INC
+        IF(ITW.EQ.0) THEN
+          TST=CDABS(CFS-CFSO)/DMAX1(CDABS(CFS),1.0D-45)
+          CFSO=CFS
+        ENDIF
+      ENDDO
+      CF=CFS
+      ERRF=TST
+C
+C  ****  G scattering amplitude.
+C
+      IF(Y.LT.1.0D-30) THEN
+        CG=0.0D0
+        ERRG=0.0D0
+      ELSE
+        P2=1.0D0
+        P3=3*X
+        CGS=CGL(2)
+        CGSO=CGS
+        CGS=CGS+CGL(3)*P3
+        DO I=4,NPH
+          L=I-1
+          P1=P2
+          P2=P3
+          P3=((L+L-1)*X*P2-L*P1)/(L-1)
+          CTERM=CGL(I)*P3
+          CGS=CGS+CTERM
+C  ****  Convergence test.
+          IF(L.LT.149) THEN
+            INC=1
+          ELSE IF(L.LT.999) THEN
+            INC=5
+          ELSE
+            INC=25
+          ENDIF
+          ITW=L-(L/INC)*INC
+          IF(ITW.EQ.0) THEN
+            TST=CDABS(CGS-CGSO)/DMAX1(CDABS(CGS),1.0D-45)
+            CGSO=CGS
+          ENDIF
+        ENDDO
+        CG=Y*CGS
+        ERRG=TST
+      ENDIF
+C  ****  The following four sentences are introduced to prevent abnormal
+C        termination of the calculation when the number of (inner) phase
+C        shifts is small. This solves the problem found by M. Berger.
+      IF(NPH.LT.20.AND.CDABS(CTERM).LT.TOL) THEN
+        ERRF=0.0D0
+        ERRG=0.0D0
+      ENDIF
+C
+C  ****  Select the most accurate method.
+C
+      IF(ERRFO.LT.ERRF) THEN
+        CF=CFO
+        ERRF=ERRFO
+      ENDIF
+      IF(ERRGO.LT.ERRG) THEN
+        CG=CGO
+        ERRG=ERRGO
+      ENDIF
+C
+C  ****  Differential cross section (unpolarized beam).
+C
+   20 CONTINUE
+      CF=CF*A0B
+      CG=CG*A0B
+      IF(IZINF.EQ.1) THEN
+        XAUX=DPWAC(TH)
+        CFC=CFC*A0B
+        CGC=CGC*A0B
+        DCSM=CDABS(CFC)**2+CDABS(CGC)**2
+        CF=CF+CFC
+        CG=CG+CGC
+        ACF=CDABS(CF)**2
+        ACG=CDABS(CG)**2
+        DCS=ACF+ACG
+C  ****  Scattering amplitudes that are much smaller than the Coulomb
+C        ones may not be correct due to rounding off.
+C        (Modified Coulomb fields only).
+        IF(DCS.LT.1.0D-10*DCSM.OR.ERRFC+ERRGC.GT.1.0D0.OR.
+     1    TH.LT.1.74D-2) THEN
+          CF=0.0D0
+          CG=0.0D0
+          ERRF=1.0D0
+          ERRG=1.0D0
+          DCS=1.0D-45
+          SPL=0.0D0
+          RETURN
+        ENDIF
+        ERRF=ERRF+ERRFC
+        ERRG=ERRG+ERRGC
+      ELSE
+        ACF=CDABS(CF)**2
+        ACG=CDABS(CG)**2
+        DCS=ACF+ACG
+      ENDIF
+C
+      ERR=2.0D0*(ACF*ERRF+ACG*ERRG)/DMAX1(DCS,1.0D-45)
+      IF(ERR.GT.0.10D0) THEN
+        CF=0.0D0
+        CG=0.0D0
+        ERRF=1.0D0
+        ERRG=1.0D0
+        DCS=1.0D-45
+        SPL=0.0D0
+        RETURN
+      ENDIF
+C
+C  ****  Asymmetry function.
+C
+      CSPL1=DCMPLX(0.0D0,1.0D0)*CF*DCONJG(CG)
+      CSPL2=DCMPLX(0.0D0,1.0D0)*CG*DCONJG(CF)
+      TST=CDABS(CSPL1-CSPL2)/DMAX1(CDABS(CSPL1),1.0D-45)
+      IF(TST.GT.1.0D-3.AND.ERR.LT.0.01D0) THEN
+        SPL=(CSPL1-CSPL2)/DCS
+      ELSE
+        SPL=0.0D0
+      ENDIF
+      RETURN
+      END
+C  *********************************************************************
+C                         SUBROUTINE DPHASE
+C  *********************************************************************
+      SUBROUTINE DPHASE(E,EPS,PHASE,K,IER)
+C
+C     This subroutine computes Dirac phase shifts.
+C
+      IMPLICIT DOUBLE PRECISION (A-H,O-Z), INTEGER*4 (I-N)
+      PARAMETER (NDIM=1000,NPPG=NDIM+1,NPTG=NDIM+NPPG)
+      PARAMETER (SL=137.03599976D0)  ! Speed of light (1/alpha)
+      PARAMETER (PI=3.1415926535897932D0,PIH=0.5D0*PI)
+      COMMON/RGRID/RT(NPTG),P(NPTG),Q(NPTG),IND(NPTG),NRT
+      COMMON/VGRID/R(NPPG),RV(NPPG),VA(NPPG),VB(NPPG),VC(NPPG),
+     1             VD(NPPG),NVT
+      COMMON/STORE/PA(NPTG),QA(NPTG),PB(NPTG),QB(NPTG),D(NPTG)
+      EXTERNAL BESJN
+C
+      IER=0
+      IF(K.EQ.0) THEN
+        WRITE(6,2001)
+ 2001   FORMAT(1X,'*** ERROR IN DPHASE: K.EQ.0.')
+        STOP
+      ENDIF
+C
+      IF(E.LE.0.0D0) THEN
+        IER=7
+        WRITE(6,2002)
+ 2002   FORMAT(1X,'*** ERROR 7  (IN DPHASE): E.LE.0.')
+        RETURN
+      ENDIF
+      EPSCUT=1.0D-9
+C  ****  Orbital angular momentum quantum number.
+      IF(K.LT.0) THEN
+        L=-K-1
+        KSIGN=1
+      ELSE
+        L=K
+        KSIGN=-1
+      ENDIF
+      FL1=0.5D0*L*(L+1)
+      RK=DSQRT(E*(E+2.0D0*SL*SL))/SL
+C
+C  ****  Asymptotic solution.
+C
+      ZINF=RV(NVT)
+      IF(DABS(ZINF).LT.EPS) THEN
+C  ****  Finite range fields.
+        FACTOR=DSQRT(E/(E+2.0D0*SL*SL))
+        ILAST=NRT+1
+        DO I=4,NRT
+          IL=ILAST-1
+          RN=R(IL)
+          INJ=IND(IL)
+          RVN=VA(INJ)+RN*(VB(INJ)+RN*(VC(INJ)+RN*VD(INJ)))
+          T=EPS*RN*DABS(E*RN-FL1/RN)
+          X=RK*RN
+          IF(DABS(RVN).GT.T) GO TO 1
+          BNL=BESJN(2,L,X)
+          IF(DABS(BNL).GT.100.0D0) GO TO 1
+          BNL1=BESJN(2,L+KSIGN,X)
+          IF(DABS(BNL1).GT.100.0D0) GO TO 1
+          BJL=BESJN(1,L,X)
+          BJL1=BESJN(1,L+KSIGN,X)
+          ILAST=IL
+          PA(ILAST)=X*BJL
+          PB(ILAST)=-X*BNL
+          QA(ILAST)=-FACTOR*KSIGN*X*BJL1
+          QB(ILAST)=FACTOR*KSIGN*X*BNL1
+        ENDDO
+    1   CONTINUE
+        IF(ILAST.EQ.NRT+1) THEN
+          IER=8
+          WRITE(6,2003)
+ 2003   FORMAT(1X,'*** ERROR 8  (IN DPHASE): RAD(NGP) TOO SMALL.'
+     1  /5X,'(EXTEND THE GRID TO LARGER RADII).')
+          RETURN
+        ENDIF
+      ELSE
+C  ****  Coulomb fields.
+        TAS=DMAX1(1.0D-11,EPS)*DABS(ZINF)
+        ILAST=NRT+1
+        DO I=4,NRT
+          IL=ILAST-1
+          RN=R(IL)
+          INJ=IND(IL)
+          RVN=VA(INJ)+RN*(VB(INJ)+RN*(VC(INJ)+RN*VD(INJ)))
+          IF(DABS(RVN-ZINF).GT.TAS) GO TO 2
+          CALL DCOUL(ZINF,E,K,RN,P0,Q0,P1,Q1,ERR)
+          IF(ERR.GT.EPSCUT.OR.DABS(P1).GT.100.0D0) GO TO 2
+          ILAST=IL
+          PA(ILAST)=P0
+          PB(ILAST)=P1
+          QA(ILAST)=Q0
+          QB(ILAST)=Q1
+        ENDDO
+    2   CONTINUE
+        IF(ILAST.EQ.NRT+1) THEN
+          IER=8
+          WRITE(6,2003)
+          RETURN
+        ENDIF
+      ENDIF
+C
+C  ****  Outward solution of the radial equation.
+C
+      CALL DOUTW(E,EPS,K,1,NZERO,ILAST)
+C
+C  ****  Phase shift.
+C
+      RM=R(ILAST)
+      IL=IND(ILAST-1)
+      VF=VA(IL)/RM+VB(IL)+RM*(VC(IL)+RM*VD(IL))
+      FG=(E-VF+2.0D0*SL*SL)/SL
+      PO=P(ILAST)
+      POP=-K*PO/RM+FG*Q(ILAST)
+      IL=IND(ILAST)
+      VF=VA(IL)/RM+VB(IL)+RM*(VC(IL)+RM*VD(IL))
+      FG=(E-VF+2.0D0*SL*SL)/SL
+      PIA=PA(ILAST)
+      PIAP=-K*PIA/RM+FG*QA(ILAST)
+      PIB=PB(ILAST)
+      PIBP=-K*PIB/RM+FG*QB(ILAST)
+C
+      IF(DABS(PO).GT.EPS) THEN
+        RATIO=POP/PO
+        PHASE=DATAN2(RATIO*PIA-PIAP,PIBP-RATIO*PIB)
+      ELSE
+        PHASE=DATAN2(-PIA,PIB)
+      ENDIF
+      TT=DABS(PHASE)
+      IF(TT.GT.PIH) PHASE=PHASE*(1.0D0-PI/TT)
+C
+      RETURN
+      END
+C  *********************************************************************
+C                       SUBROUTINE DPWAC0
+C  *********************************************************************
+      SUBROUTINE DPWAC0(ZZP,EV)
+C
+C     This subroutine computes Coulomb phase shifts and initializes the
+C  calculation of the Mott differential cross section for electron or
+C  positron elastic scattering by a bare point nucleus.
+C
+C  Input:
+C     ZZP....... product of nuclear and projectile charges, that is, R
+C                times the interaction energy at the distance R.
+C                Negative for electrons, positive for positrons.
+C     EV ....... kinetic energy of the projectile (eV).
+C
+C  After calling DPWAC0, the function DPWAC(TH) delivers the ratio
+C  (Mott DCS / Rutherford DCS) for the scattering angle TH (rad).
+C
+      IMPLICIT DOUBLE PRECISION (A-B,D-H,O-Z),COMPLEX*16 (C),
+     1   INTEGER*4 (I-N)
+C
+C  ****  Set IWR=1 to print Coulomb phase shifts on a file.
+      PARAMETER (IWR=0)
+C
+      PARAMETER (A0B=5.291772083D-9)  ! Bohr radius (cm)
+      PARAMETER (HREV=27.2113834D0)  ! Hartree energy (eV)
+      PARAMETER (SL=137.03599976D0)  ! Speed of light (1/alpha)
+      PARAMETER (SL2=SL*SL)
+      PARAMETER (A0B2=A0B*A0B)
+      PARAMETER (PI=3.1415926535897932D0,PIH=0.5D0*PI)
+C  ****  Phase shifts and partial-wave series coefficients.
+      PARAMETER (NPC=1500)
+      COMMON/CRMORU/CFM(NPC),CGM(NPC),DPC(NPC),DMC(NPC),
+     1              CF,CG,RUTHC,WATSC,RK2,ERRFC,ERRGC,NPC1
+C
+      CI=DCMPLX(0.0D0,1.0D0)
+C
+C  ************  Coulomb phase shifts.
+C
+      E=EV/HREV
+      RUTHC=(A0B*2.0D0*ZZP*(1.0D0+E/SL2))**2
+      PC=DSQRT(E*(E+2.0D0*SL*SL))
+      RK=PC/SL
+      RK2=RK*RK
+      ZETA=ZZP/SL
+      W=E+SL2
+      ETA=ZETA*W/PC
+      RNUR=ZETA*(W+SL2)
+C  ****  Negative kappa.
+      DO I=1,NPC
+        L=I-1
+        K=-L-1
+        RLAMB=DSQRT(K*K-ZETA*ZETA)
+        RNUI=-1.0D0*(K+RLAMB)*PC
+        RNU=DATAN2(RNUI,RNUR)
+        DELTAC=-CI*CLGAM(RLAMB+CI*ETA)
+        DPC(I)=RNU-(RLAMB-(L+1))*PIH+DELTAC
+      ENDDO
+C  ****  Positive kappa.
+      DMC(1)=0.0D0
+      DO I=2,NPC
+        L=I-1
+        K=L
+        RLAMB=DSQRT(K*K-ZETA*ZETA)
+        RNUI=-1.0D0*(K+RLAMB)*PC
+        RNU=DATAN2(RNUI,RNUR)
+        DELTAC=-CI*CLGAM(RLAMB+CI*ETA)
+        DMC(I)=RNU-(RLAMB-(L+1))*PIH+DELTAC
+      ENDDO
+C
+C  ****  Prints Coulomb phase shifts in file CPHASES.DAT
+C        if the parameter IWR equals 1.
+C
+      IF(IWR.EQ.1) THEN
+        OPEN(UNIT=97,FILE='cphases.dat')
+        WRITE(97,1000)
+ 1000   FORMAT(2X,'# COULOMB PHASE SHIFTS',/2X,'#')
+        WRITE(97,1001) ZZP,E
+ 1001   FORMAT(2X,'# Z =',1P,E12.5,5X,'KINETIC ENERGY =',E12.5,/2X,'#')
+        WRITE(97,1002)
+ 1002   FORMAT(2X,'#   L',7X,'PHASE(SPIN UP)',4X,
+     1    'PHASE(SPIN DOWN)',/2X,'# ',45('-'))
+        DO I=1,NPC
+          DPI=DPC(I)
+          TT=DABS(DPI)
+          IF(TT.GT.PIH) DPI=DPI*(1.0D0-PI/TT)
+          DMI=DMC(I)
+          TT=DABS(DMI)
+          IF(TT.GT.PIH) DMI=DMI*(1.0D0-PI/TT)
+          WRITE(97,1003) I,DPI,DMI
+ 1003     FORMAT(3X,I5,4X,1P,E16.8,4X,E16.8)
+        ENDDO
+        CLOSE(UNIT=97)
+      ENDIF
+C
+C  ************  Coefficients in the partial wave expansion.
+C
+      CXP=CDEXP(2*CI*DPC(1))
+      CFACT=1.0D0/(2.0D0*CI*RK)
+      CFM(1)=(CXP-1.0D0)*CFACT
+      CGM(1)=0.0D0
+      DO I=2,NPC
+        L=I-1
+        RL=L
+        CXP=CDEXP(2.0D0*CI*DPC(I))
+        CXM=CDEXP(2.0D0*CI*DMC(I))
+        CFM(I)=((L+1)*(CXP-1)+L*(CXM-1))*CFACT
+        CGM(I)=(CXM-CXP)*CFACT
+      ENDDO
+C
+C  ****  Reduced series.
+C
+      NPC1=NPC
+      DO NTR=1,2
+        NPC1=NPC1-1
+        CFC=0.0D0
+        CFP=CFM(1)
+        CGC=0.0D0
+        CGP=CGM(1)
+        DO I=1,NPC1
+          RL=I-1
+          CFA=CFC
+          CFC=CFP
+          CFP=CFM(I+1)
+          CFM(I)=CFC-CFP*(RL+1)/(RL+RL+3)-CFA*RL/(RL+RL-1)
+          CGA=CGC
+          CGC=CGP
+          CGP=CGM(I+1)
+          CGM(I)=CGC-CGP*(RL+2)/(RL+RL+3)-CGA*(RL-1)/(RL+RL-1)
+        ENDDO
+      ENDDO
+C
+C  ****  Bartlett and Watson's formula for small angles.
+C
+      TARG=-2.0D0*CLGAM(DCMPLX(0.5D0,ETA))*CI
+      C5=CDEXP(TARG*CI)
+      TARG=-2.0D0*CLGAM(DCMPLX(1.0D0,ETA))*CI
+      C1=CDEXP(TARG*CI)
+      BETA2=E*(E+2.0D0*SL2)/(E+SL2)**2
+      WATSC=-PI*BETA2*ETA*(C5/C1)
+C
+      RETURN
+      END
+C  *********************************************************************
+C                       FUNCTION DPWAC
+C  *********************************************************************
+      FUNCTION DPWAC(TH)
+C
+C     Ratio (Mott DCS / Rutherford DCS) for collisions with scattering
+C  angle TH (rad). Additional information is provided through the common
+C  block /CRMORU/.
+C
+      IMPLICIT DOUBLE PRECISION (A-B,D-H,O-Z),COMPLEX*16 (C),
+     1   INTEGER*4 (I-N)
+      PARAMETER (A0B=5.291772083D-9)  ! Bohr radius (cm)
+      PARAMETER (HREV=27.2113834D0)  ! Hartree energy (eV)
+      PARAMETER (A0B2=A0B*A0B)
+      PARAMETER (NPC=1500)
+      COMMON/CRMORU/CFM(NPC),CGM(NPC),DPC(NPC),DMC(NPC),
+     1              CF,CG,RUTHC,WATSC,RK2,ERRF,ERRG,NPC1
+C
+      X=DCOS(TH)
+      Q2=2.0D0*RK2*(1.0D0-X)
+      NTEST=NPC1-5
+C
+C  ****  TH greater than 0.5 deg.
+C
+      IF(TH.LT.0.008726D0) GO TO 2
+      FACT=1.0D0/(1.0D0-X)**2
+C  ****  Direct scattering amplitude.
+      P2=1.0D0
+      P3=X
+      CF=CFM(1)
+      CF=CF+CFM(2)*P3
+      CFA=0.0D0
+      DO I=3,NPC1
+        L=I-1
+        P1=P2
+        P2=P3
+        P3=((L+L-1)*X*P2-(L-1)*P1)/L
+        CF=CF+CFM(I)*P3
+        IF(I.EQ.NTEST) CFA=CF
+      ENDDO
+      ERRF=CDABS(CFA-CF)/DMAX1(CDABS(CF),1.0D-15)
+      CF=FACT*CF
+C  ****  Spin-flip scattering amplitude.
+      Y=DSIN(TH)
+      IF(Y.LT.1.0D-20) THEN
+        CG=0.0D0
+        ERRG=ERRF
+        GO TO 1
+      ENDIF
+      P2=1.0D0
+      P3=3*X
+      CG=CGM(2)
+      CG=CG+CGM(3)*P3
+      CGA=0.0D0
+      DO I=4,NPC1
+        L=I-1
+        P1=P2
+        P2=P3
+        P3=((L+L-1)*X*P2-L*P1)/(L-1)
+        CG=CG+CGM(I)*P3
+        IF(I.EQ.NTEST) CGA=CG
+      ENDDO
+      ERRG=CDABS(CGA-CG)/DMAX1(CDABS(CG),1.0D-15)
+    1 CG=FACT*Y*CG
+      PAV1=CDABS(CF)**2
+      PAV2=CDABS(CG)**2
+      ERR=2.0D0*(PAV1*ERRF+PAV2*ERRG)/(PAV1+PAV2)
+      DCS=(PAV1+PAV2)*A0B2
+      DPWAC=DCS*(Q2*Q2/RUTHC)
+      IF(ERR.LT.1.0D-3.OR.TH.GT.0.08726D0) RETURN
+C
+C  ****  Bartlett and Watson's formula; used only for TH less than
+C        5 deg, if needed. The computed DPWAC value may have slight
+C        discontinuities, of the order of 0.01 per cent, between
+C        0.5 and 5 deg.
+C
+    2 CONTINUE
+      CF=0.0D0
+      CG=0.0D0
+      ERRF=1.0D10
+      ERRG=1.0D10
+      DPWAC=1.0D0+WATSC*DSIN(0.5D0*TH)
+      RETURN
+      END
+C  *********************************************************************
+C                       FUNCTION RMOM
+C  *********************************************************************
+      FUNCTION RMOM(X,PDF,NP,N)
+C
+C     Calculation of momenta of a pdf, PDF(X), obtained from linear
+C  log-log interpolation on a given table. The independent variable X
+C  is assumed to take only positive values.
+C
+C     X ..... array of variable values (in increasing order).
+C     PDF ... corresponding pdf values.
+C     NP .... number of points in the table.
+C     N ..... moment order.
+C     RMOM = INTEGRAL (X**N)*PDF(X) dX   if N.GT.-100,
+C          = INTEGRAL LOG(X)*PDF(X) dX   if N.LT.-100.
+C
+      IMPLICIT DOUBLE PRECISION (A-H,O-Z), INTEGER*4 (I-N)
+      PARAMETER (EPS=1.0D-35)
+      DIMENSION X(NP),PDF(NP)
+C
+      IF(NP.LT.2) STOP 'RMOM. Error code 1.'
+      IF(X(1).LT.0.0D0.OR.PDF(1).LT.0.0D0) THEN
+        WRITE(6,*) 'X(1),PDF(1) =',X(1),PDF(1)
+        STOP 'RMOM. Error code 2'
+      ENDIF
+      DO I=2,NP
+        IF(X(I).LT.0.0D0.OR.PDF(I).LT.0.0D0) THEN
+          WRITE(6,*) 'I,X(I),PDF(I) =',I,X(I),PDF(I)
+          STOP 'RMOM. Error code 3'
+        ENDIF
+        IF(X(I).LT.X(I-1)) STOP 'RMOM. Error code 4.'
+      ENDDO
+C
+      IF(N.LT.-100) GO TO 1
+      RMOM=0.0D0
+      X2=MAX(X(1),EPS)
+      Y2=PDF(1)*X(1)**N
+      DO I=2,NP
+        X1=X2
+        Y1=Y2
+        X2=X(I)
+        Y2=PDF(I)*X(I)**N
+        IF(Y1.GT.EPS.AND.Y2.GT.EPS) THEN
+          DXL=LOG(X2)-LOG(X1)
+          DYL=LOG(Y2)-LOG(Y1)
+          IF(ABS(DXL).GT.1.0D-14*ABS(DYL)) THEN
+            AP1=1.0D0+(DYL/DXL)
+            IF(ABS(AP1).GT.1.0D-12) THEN
+              DS=(Y2*X2-Y1*X1)/AP1
+            ELSE
+              DS=Y1*X1*DXL
+            ENDIF
+          ELSE
+            DS=0.5D0*(Y1+Y2)*(X2-X1)
+          ENDIF
+          RMOM=RMOM+DS
+        ENDIF
+      ENDDO
+      RETURN
+C
+    1 CONTINUE
+      RMOM=0.0D0
+      X2=MAX(X(1),EPS)
+      Y2=PDF(1)
+      DO I=2,NP
+        X1=X2
+        Y1=Y2
+        X2=X(I)
+        Y2=PDF(I)
+        IF(Y1.GT.EPS.AND.Y2.GT.EPS) THEN
+          DXL=LOG(X2)-LOG(X1)
+          DYL=LOG(Y2)-LOG(Y1)
+          IF(ABS(DXL).GT.1.0D-14*ABS(DYL)) THEN
+            AP1=1.0D0+(DYL/DXL)
+            IF(ABS(AP1).GT.1.0D-12) THEN
+              APREC=1.0D0/AP1
+              DS=(Y2*X2*(LOG(X2)-APREC)-Y1*X1*(LOG(X1)-APREC))*APREC
+            ELSE
+              DS=Y1*X1*0.5D0*(LOG(X2)**2-LOG(X1)**2)
+            ENDIF
+          ELSE
+            DS=0.5D0*(Y1*LOG(X1)+Y2*LOG(X2))*(X2-X1)
+          ENDIF
+          RMOM=RMOM+DS
+        ENDIF
+      ENDDO
+      RETURN
+      END
+
+C >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+C >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+C
+C  The following subroutines perform Dirac partial-wave calculations of
+C  scattering of electrons and positrons in a complex central field with
+C  an imaginary (absorptive) part.
+C
+C >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+C >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+
+C  *********************************************************************
+C                      SUBROUTINE DPWAI0
+C  *********************************************************************
+      SUBROUTINE DPWAI0(EV,TOTCS,ABCS,NDELTA,ISCH)
+C
+C     This subroutine computes Dirac phase shifts, differential cross
+C  sections and scattering amplitudes for elastic scattering of
+C  electrons in central fields with an imaginary (absorptive) part.
+C
+C  Input/output arguments:
+C     EV ....... effective kinetic energy of the projectile (eV).
+C     TOTCS .... total cross section (cm**2).
+C     ABCS ..... absorption cross section (cm**2).
+C     NDELTA ... number of required phase shifts (LT.25000).
+C     ISCH ..... =1: all phase shifts are computed by solving the radial
+C                    equation.
+C                =2: only phase shifts of selected orders are computed
+C                    from the solution of the radial equation, the
+C                    others are obtained by lin-log natural cubic spline
+C                    interpolation. For high energies, ISCH=2 leads to a
+C                    considerable reduction of the calculation time.
+C
+C  Input (through the common block /FIELDI/):
+C     R(I) .... radial grid points (radii in increasing order). The
+C               first point in the grid must be the origin, i.e. R(1)=0.
+C               Repeated values are interpreted as discontinuities.
+C     RV(I).... R(I) times the potential energy at R=R(I). The last
+C               component, RV(NP), is assumed to be equal to the
+C               asymptotic value.
+C     RW(I).... R(I) times the imaginary potential (it must be negative
+C               or zero).
+C     IAB ..... 0 if the potential is real, 1 if it has an imaginary
+C               part.
+C     NP ...... number of input grid points.
+C
+C *** NOTE: The radii and potential values, R(I) and RV(I), are in
+C           atomic units.
+C
+C  Output (through the common block /DCSTAB/):
+C     ECS ........ total cross section (cm**2)
+C                    (only for finite range fields).
+C     TCS1 ....... 1st transport cross section (cm**2)
+C                    (only for finite range fields).
+C     TCS2 ....... 2nd transport cross section (cm**2)
+C                    (only for finite range fields).
+C     TH(I) ...... scattering angles (in deg)
+C     XT(I) ...... values of (1-COS(TH(I)))/2.0D0.
+C     DCST(I) .... differential cross section per unit solid angle at
+C                    TH(I) (cm**2/sr).
+C     ERROR(I) ... estimated relative uncertainty of the computed DCS
+C                    value.
+C     NTAB ....... number of angles in the table.
+C
+      IMPLICIT DOUBLE PRECISION (A-B,D-H,O-Z), COMPLEX*16 (C),
+     1   INTEGER*4 (I-N)
+      PARAMETER (A0B=5.291772083D-9)  ! Bohr radius (cm)
+      PARAMETER (HREV=27.2113834D0)  ! Hartree energy (eV)
+      PARAMETER (SL=137.03599976D0)  ! Speed of light (1/alpha)
+      PARAMETER (A0B2=A0B*A0B)
+      PARAMETER (PI=3.1415926535897932D0,FOURPI=4.0D0*PI)
+C  ****  Input-output.
+      PARAMETER (NDIM=1000)
+      COMMON/FIELDI/R(NDIM),RV(NDIM),RW(NDIM),IAB,NP
+      PARAMETER (NGT=650)
+      COMMON/DCSTAB/ECS,TCS1,TCS2,TH(NGT),XT(NGT),DCST(NGT),SPOL(NGT),
+     1              ERROR(NGT),NTAB
+C  ****  Link with the RADIAL package.
+      PARAMETER (NPPG=NDIM+1,NPTG=NDIM+NPPG)
+      COMMON/RGRID/RRR(NPTG),P(NPTG),Q(NPTG),INDD(NPTG),NRT
+      COMMON/VGRID/RG(NPPG),RVG(NPPG),VA(NPPG),VB(NPPG),VC(NPPG),
+     1             VD(NPPG),NVT
+      COMMON/VGRIDI/RWG(NPPG),WA(NPPG),WB(NPPG),WC(NPPG),WD(NPPG)
+C  ****  Phase shifts and partial wave series coefficients.
+      PARAMETER (NPC=1500,NDM=25000)
+      DIMENSION CXP(NDM),CXM(NDM)
+      COMMON/PHASES/DP(NDM),DM(NDM),NPH,ISUMP
+      COMMON/PHASEI/DPJ(NDM),DMJ(NDM)
+      DIMENSION DPI(NDM),DMI(NDM),DPJI(NDM),DMJI(NDM)
+      COMMON/WORK/XL(NDM),SA(NDM),SB(NDM),SC(NDM),SD(NDM),P1(NDM)
+      COMMON/CSA/CFL(NDM),CGL(NDM),CFM(NDM),CGM(NDM),NPHM,IZINF
+      COMMON/CRMORU/CFMC(NPC),CGMC(NPC),DPC(NPC),DMC(NPC),
+     1              CFC,CGC,RUTHC,WATSC,RK2,ERRFC,ERRGC,NPC1
+C
+      CI=DCMPLX(0.0D0,1.0D0)
+      ISUMP=0
+C
+      OPEN(UNIT=98,FILE='dpwai.dat')
+      WRITE(98,2000)
+ 2000 FORMAT(//2X,'**** PARTIAL WAVE ANALYSIS (DPWAI0) ',
+     1  42('*')/)
+C
+      NDELT=NDELTA
+      IF(NDELT.GT.NDM) THEN
+        WRITE(98,2001)
+ 2001   FORMAT(/2X,'WARNING: NDELTA IS TOO LARGE')
+        NDELT=NDM
+      ENDIF
+      IF(NDELT.LT.6) NDELT=6
+      EPS=1.0D-14
+      EPSCUT=1.0D-9
+C
+      E=EV/HREV
+C
+C  ****  Initialization of the RADIAL package.
+C
+      IF(IAB.EQ.0) THEN
+        CALL VINT(R,RV,NP)
+      ELSE
+        CALL VINTI(R,RV,RW,NP)
+      ENDIF
+C
+      ZINF=RVG(NVT)
+      IF(DABS(ZINF).GT.1.0D-10) THEN
+        IZINF=1
+        CALL DPWAC0(ZINF,EV)
+        IF(NDELT.GT.8000) NDELT=8000
+      ELSE
+        IZINF=0
+      ENDIF
+      DO I=1,NVT
+        RRR(I)=RG(I)
+        INDD(I)=I
+      ENDDO
+      NRT=NVT
+C
+      WRITE(98,2002) EV
+ 2002 FORMAT(/2X,'KINETIC ENERGY =',1P,E12.5,' eV')
+      IF(E.LT.0.0D0) THEN
+        WRITE(98,2003)
+        WRITE(6,2003)
+ 2003   FORMAT(//2X,'NEGATIVE ENERGY. STOP.')
+        STOP
+      ENDIF
+      RK=DSQRT(E*(E+2.0D0*SL*SL))/SL
+C
+      IF(IZINF.EQ.1) WRITE(98,2004)
+ 2004 FORMAT(/2X,'ONLY INNER PHASE SHIFTS ARE TABULATED')
+      WRITE(98,2005)
+ 2005 FORMAT(/14X,'--------- SPIN UP ---------',6X,
+     1  '-------- SPIN DOWN --------',/6X,'L',9X,
+     2  'Re(phase)      Im(phase)',9X,'Re(phase)      Im(phase)',
+     3  /2X,74('-'))
+      ISCH0=ISCH
+      IF(ISCH0.EQ.2.AND.EV.GT.1000.0D0) GO TO 1
+C
+C  ****  ISCH0=1, all phase shifts are computed by solving the radial
+C        equation.
+C
+      L=0
+      IF(IAB.EQ.0) THEN
+        CALL DPHASE(E,EPS,PHP,-1,IER)
+        CXP(1)=CDEXP(2.0D0*CI*PHP)
+      ELSE
+        CALL ZDPHAS(E,EPS,CXP(1),-1,IER)
+      ENDIF
+      IF(IER.NE.0) STOP
+      CXM(1)=1.0D0
+      CDP=CDLOG(CXP(1))/(2.0D0*CI)
+      CDM=CDLOG(CXM(1))/(2.0D0*CI)
+      WRITE(98,2006) L,CDP,CDM
+      WRITE(6,2006) L,CDP,CDM
+ 2006 FORMAT(3X,I5,4X,1P,E16.8,1X,E12.5,4X,E16.8,1X,E12.5)
+      DP(1)=CDP
+      DM(1)=0.0D0
+C
+      IFIRST=2
+   33 CONTINUE
+      ISUMP=1
+      TST=0.0D0
+      DO I=IFIRST,NDELT
+        L=I-1
+        IF(IAB.EQ.0) THEN
+          CALL DPHASE(E,EPS,PHP,-L-1,IER)
+          CXP(I)=CDEXP(2.0D0*CI*PHP)
+        ELSE
+          CALL ZDPHAS(E,EPS,CXP(I),-L-1,IER)
+        ENDIF
+        IF(IER.NE.0) STOP
+        IF(IAB.EQ.0) THEN
+          CALL DPHASE(E,EPS,PHM,L,IER)
+          CXM(I)=CDEXP(2.0D0*CI*PHM)
+        ELSE
+          CALL ZDPHAS(E,EPS,CXM(I),L,IER)
+        ENDIF
+        IF(IER.NE.0) STOP
+        CDP=CDLOG(CXP(I))/(2.0D0*CI)
+        CDM=CDLOG(CXM(I))/(2.0D0*CI)
+        DP(I)=CDP
+        DM(I)=CDM
+        TST=MAX(CDABS(CDP),CDABS(CDM),SQRT(DP(I-1)**2+DM(I-1)**2))
+        NPH=I
+        WRITE(98,2006) L,CDP,CDM
+        WRITE(6,2006) L,CDP,CDM
+        IF(TST.LT.EPSCUT.AND.L.GT.30) GO TO 6
+C  ****  When the last phase shift (spin up) differs in more than 20 per
+C  cent from the quadratic extrapolation, accumulated roundoff errors
+C  may be important and the calculation of phase shifts is discontinued.
+        IF(I.GT.500) THEN
+          DPEXT=DP(I-3)+3.0D0*(DP(I-1)-DP(I-2))
+          DPMAX=MAX(ABS(DP(I-3)),ABS(DP(I-2)),ABS(DP(I-1)),
+     1              ABS(DP(I)))
+          IF(ABS(DP(I)-DPEXT).GT.0.20D0*DPMAX) THEN
+            NPH=I-1
+            WRITE(98,2107)
+            WRITE(6,2107)
+ 2107 FORMAT(/2X,'WARNING: Possible accumulation of round-off errors.')
+            GO TO 6
+          ENDIF
+        ENDIF
+      ENDDO
+      WRITE(98,2007) TST
+      WRITE(6,2007) TST
+ 2007 FORMAT(/2X,'WARNING: TST =',1P,E11.4,'. CHECK CONVERGENCE.')
+      GO TO 6
+C
+C  ****  ISCH0=2, only inner phase shifts of orders L in a given grid
+C        are computed from the solution of the radial equation. Phase
+C        shifts of orders not included in this grid are obtained by
+C        lin-log cubic spline interpolation.
+C          The adopted grid is: 0(1)100(5)300(10) ...
+C
+C        This is a somewhat risky procedure, which is based on the
+C        observed variation of the calculated phase shifts with L for
+C        atomic scattering fields. When a change of sign is found, all
+C        the phases are recalculated.
+C
+    1 L=0
+      IF(IAB.EQ.0) THEN
+        CALL DPHASE(E,EPS,PHP,-1,IER)
+        CXP(1)=CDEXP(2.0D0*CI*PHP)
+      ELSE
+        CALL ZDPHAS(E,EPS,CXP(1),-1,IER)
+      ENDIF
+      IF(IER.NE.0) STOP
+      CXM(1)=1.0D0
+      CDP=CDLOG(CXP(1))/(2.0D0*CI)
+      CDM=CDLOG(CXM(1))/(2.0D0*CI)
+      WRITE(98,2006) L,CDP,CDM
+      WRITE(6,2006) L,CDP,CDM
+      DP(1)=CDP
+      DPJ(1)=-CI*CDP
+      DM(1)=0.0D0
+      DMJ(1)=0.0D0
+C
+      LMAX=NDELT-1
+      IND=0
+      IADD=1
+      LPP=1
+    2 L=LPP
+      IF(IAB.EQ.0) THEN
+        CALL DPHASE(E,EPS,PHP,-L-1,IER)
+        CXP(L+1)=CDEXP(2.0D0*CI*PHP)
+      ELSE
+        CALL ZDPHAS(E,EPS,CXP(L+1),-L-1,IER)
+      ENDIF
+      IF(IER.NE.0) STOP
+      IF(IAB.EQ.0) THEN
+        CALL DPHASE(E,EPS,PHM,L,IER)
+        CXM(L+1)=CDEXP(2.0D0*CI*PHM)
+      ELSE
+        CALL ZDPHAS(E,EPS,CXM(L+1),L,IER)
+      ENDIF
+      IF(IER.NE.0) STOP
+      CDP=CDLOG(CXP(L+1))/(2.0D0*CI)
+      CDM=CDLOG(CXM(L+1))/(2.0D0*CI)
+      WRITE(6,2006) L,CDP,CDM
+C
+      DP(L+1)=CDP
+      DPJ(L+1)=-CI*CDP
+      DM(L+1)=CDM
+      DMJ(L+1)=-CI*CDM
+C
+      IF(L.LT.95) THEN
+        WRITE(98,2006) L,CDP,CDM
+      ELSE
+        IF(DMAX1(CDABS(CDP),CDABS(CDM)).LT.EPSCUT) GO TO 3
+        IND=IND+1
+        XL(IND)=L
+        DPI(IND)=DP(L+1)
+        DPJI(IND)=DPJ(L+1)
+        DMI(IND)=DM(L+1)
+        DMJI(IND)=DMJ(L+1)
+        IF(IND.GT.1) THEN
+          S1=SIGN(PI,DPI(IND))
+          S0=SIGN(PI,DPI(IND-1))
+          IF(S1*S0.LT.0.0D0) THEN
+            IF(DABS(DPI(IND-1)).LT.1.0D-6.AND.L.GT.300) THEN
+              IND=IND-1
+              L=XL(IND)+0.5D0
+              GO TO 3
+            ENDIF
+            ISCH0=1
+            IFIRST=MIN(L,94)
+            GO TO 33
+          ENDIF
+          S1=SIGN(PI,DMI(IND))
+          S0=SIGN(PI,DMI(IND-1))
+          IF(S1*S0.LT.0.0D0) THEN
+            IF(DABS(DMI(IND-1)).LT.1.0D-6.AND.L.GT.300) THEN
+              IND=IND-1
+              L=XL(IND)+0.5D0
+              GO TO 3
+            ENDIF
+            ISCH0=1
+            IFIRST=MIN(L,94)
+            GO TO 33
+          ENDIF
+        ENDIF
+        IF(L.GT.500.AND.DABS(DPI(IND-1)).LT.1.0D-5) THEN
+          I=IND
+          DPEXT=DPI(I-3)+3.0D0*(DPI(I-1)-DPI(I-2))
+          DPMAX=MAX(ABS(DPI(I-3)),ABS(DPI(I-2)),ABS(DPI(I-1)),
+     1          ABS(DPI(I)))
+          IF(ABS(DPI(I)-DPEXT).GT.0.20D0*DPMAX) THEN
+            IND=I-1
+            WRITE(98,2107)
+            WRITE(6,2107)
+            GO TO 3
+          ENDIF
+          DMEXT=DMI(I-3)+3.0D0*(DMI(I-1)-DMI(I-2))
+          DMMAX=MAX(ABS(DMI(I-3)),ABS(DMI(I-2)),ABS(DMI(I-1)),
+     1          ABS(DMI(I)))
+          IF(ABS(DMI(I)-DMEXT).GT.0.20D0*DMMAX) THEN
+            IND=I-1
+            WRITE(98,2107)
+            WRITE(6,2107)
+            GO TO 3
+          ENDIF
+        ENDIF
+      ENDIF
+      TST=DMAX1(CDABS(CDP),CDABS(CDM))
+      IF(TST.LT.EPSCUT.AND.L.GT.3) GO TO 3
+      IF(L.GE.LMAX) GO TO 3
+C
+      IF(L.GT.99) IADD=5
+      IF(L.GT.299) IADD=10
+      IF(L.GT.599) IADD=20
+      IF(L.GT.1199) IADD=50
+      IF(L.GT.2999) IADD=100
+      IF(L.GT.9999) IADD=250
+      LPP=L+IADD
+      IF(LPP.GT.LMAX) LPP=LMAX
+      GO TO 2
+C
+C  ****  Check consistency of sparsely tabulated phase shifts.
+C        A discontinuity larger than 0.25*PI is considered as
+C        a symptom of numerical inconsistencies.
+C
+    3 CONTINUE
+      NPH=L+1
+      TST=0.0D0
+      DO I=1,IND
+        WRITE(98,2008) INT(XL(I)+0.5D0),DPI(I),DPJI(I),DMI(I),DMJI(I)
+ 2008   FORMAT(3X,I5,4X,1P,E16.8,1X,E12.5,4X,E16.8,1X,E12.5,'  i')
+        IF(I.GT.1) THEN
+          TST=MAX(TST,DABS(DPI(I)-DPI(I-1)),DABS(DMI(I)-DMI(I-1)))
+        ENDIF
+      ENDDO
+      IF(IND.LT.4) GO TO 6
+      IF(TST.GT.0.25D0*PI) THEN
+        WRITE(98,2009)
+        WRITE(6,2009)
+ 2009   FORMAT(/2X,'ERROR: DIRECTLY COMPUTED PHASE SHIFTS SHOW',
+     1    ' LARGE DISCONTINUITIES.')
+        STOP
+      ENDIF
+C
+C  ****  Interpolated phase shifts (lin-log cubic spline).
+C
+      IF(DPI(IND).GT.0.0D0) THEN
+        ITRAN=+1.0D0
+      ELSE
+        ITRAN=-1.0D0
+      ENDIF
+      DO I=1,IND
+        DPI(I)=DLOG(DABS(DPI(I)))
+      ENDDO
+      CALL SPLINE(XL,DPI,SA,SB,SC,SD,0.0D0,0.0D0,IND)
+      DO 4 I=2,NPH
+        L=I-1
+        IF(L.LT.95) GO TO 4
+        RL=L
+        CALL FINDI(XL,RL,IND,J)
+        DP(I)=SA(J)+RL*(SB(J)+RL*(SC(J)+RL*SD(J)))
+        DP(I)=ITRAN*DEXP(DP(I))
+    4 CONTINUE
+C
+      IF(DPJI(IND).GT.0.0D0) THEN
+        ITRAN=+1.0D0
+      ELSE
+        ITRAN=-1.0D0
+      ENDIF
+      NHIM=0
+      DO I=1,IND
+        IF(DABS(DPJI(I)).LT.1.0D-14.AND.NHIM.GT.4) GO TO 44
+        DPJI(I)=DLOG(DABS(DPJI(I)))
+        NHIM=I
+      ENDDO
+   44 CONTINUE
+      CALL SPLINE(XL,DPJI,SA,SB,SC,SD,0.0D0,0.0D0,NHIM)
+      DO 444 I=2,NPH
+        L=I-1
+        IF(L.LT.95) GO TO 444
+        RL=L
+        IF(RL.LE.XL(NHIM)) THEN
+          CALL FINDI(XL,RL,IND,J)
+          DPJ(I)=SA(J)+RL*(SB(J)+RL*(SC(J)+RL*SD(J)))
+          DPJ(I)=ITRAN*DEXP(DPJ(I))
+        ELSE
+          DPJ(I)=0.0D0
+        ENDIF
+  444 CONTINUE
+C
+      IF(DMI(IND).GT.0.0D0) THEN
+        ITRAN=+1.0D0
+      ELSE
+        ITRAN=-1.0D0
+      ENDIF
+      DO I=1,IND
+        DMI(I)=DLOG(DABS(DMI(I)))
+      ENDDO
+      CALL SPLINE(XL,DMI,SA,SB,SC,SD,0.0D0,0.0D0,IND)
+      DO 5 I=2,NPH
+        L=I-1
+        IF(L.LT.95) GO TO 5
+        RL=L
+        CALL FINDI(XL,RL,IND,J)
+        DM(I)=SA(J)+RL*(SB(J)+RL*(SC(J)+RL*SD(J)))
+        IF(ITRAN.NE.0) DM(I)=ITRAN*DEXP(DM(I))
+    5 CONTINUE
+C
+      IF(DMJI(IND).GT.0.0D0) THEN
+        ITRAN=+1.0D0
+      ELSE
+        ITRAN=-1.0D0
+      ENDIF
+      NHIM=0
+      DO I=1,IND
+        IF(DABS(DPJI(I)).LT.1.0D-14.AND.NHIM.GT.4) GO TO 55
+        DMJI(I)=DLOG(DABS(DMJI(I)))
+        NHIM=I
+      ENDDO
+   55 CONTINUE
+      CALL SPLINE(XL,DMJI,SA,SB,SC,SD,0.0D0,0.0D0,NHIM)
+      DO 555 I=2,NPH
+        L=I-1
+        IF(L.LT.95) GO TO 555
+        RL=L
+        IF(RL.LE.XL(NHIM)) THEN
+          CALL FINDI(XL,RL,IND,J)
+          DMJ(I)=SA(J)+RL*(SB(J)+RL*(SC(J)+RL*SD(J)))
+          DMJ(I)=ITRAN*DEXP(DMJ(I))
+        ELSE
+          DMJ(I)=0.0D0
+        ENDIF
+  555 CONTINUE
+C
+      TST=DMAX1(DABS(DP(NPH)),DABS(DM(NPH)))
+      IF(TST.GT.EPSCUT) THEN
+        WRITE(98,2007) TST
+        WRITE(6,2007) TST
+      ENDIF
+      DO I=1,NPH
+        CXP(I)=CDEXP(2.0D0*CI*DCMPLX(DP(I),DPJ(I)))
+        CXM(I)=CDEXP(2.0D0*CI*DCMPLX(DM(I),DMJ(I)))
+      ENDDO
+C
+C  ************  Coefficients in the partial-wave expansion.
+C
+    6 CONTINUE
+      CFACT=1.0D0/(2.0D0*CI*RK)
+      IF(IZINF.EQ.1) THEN
+        CXPC=CDEXP(2*CI*DPC(1))
+        CFL(1)=CXPC*(CXP(1)-1)*CFACT
+        CGL(1)=0.0D0
+        DO I=2,NPH
+          L=I-1
+          CXPC=CDEXP(2.0D0*CI*DPC(I))
+          CXMC=CDEXP(2.0D0*CI*DMC(I))
+          CFL(I)=((L+1)*CXPC*(CXP(I)-1)+L*CXMC*(CXM(I)-1))*CFACT
+          CGL(I)=(CXMC*(CXM(I)-1)-CXPC*(CXP(I)-1))*CFACT
+        ENDDO
+      ELSE
+        CFL(1)=(CXP(1)-1.0D0)*CFACT
+        CGL(1)=0.0D0
+        DO I=2,NPH
+          L=I-1
+          CFL(I)=((L+1)*(CXP(I)-1)+L*(CXM(I)-1))*CFACT
+          CGL(I)=(CXM(I)-CXP(I))*CFACT
+        ENDDO
+      ENDIF
+C
+C  ****  Reduced series (two iterations).
+C
+      IF(NPH.GE.250.AND.ISUMP.EQ.0) THEN
+        DO I=1,NPH
+          CFM(I)=CFL(I)
+          CGM(I)=CGL(I)
+        ENDDO
+C
+        NPHM=NPH
+        DO 7 NTR=1,2
+          NPHM=NPHM-1
+          CFC=0.0D0
+          CFP=CFM(1)
+          CGC=0.0D0
+          CGP=CGM(1)
+          DO I=1,NPHM
+            RL=I-1
+            CFA=CFC
+            CFC=CFP
+            CFP=CFM(I+1)
+            CFM(I)=CFC-CFP*(RL+1)/(RL+RL+3)-CFA*RL/(RL+RL-1)
+            CGA=CGC
+            CGC=CGP
+            CGP=CGM(I+1)
+            CGM(I)=CGC-CGP*(RL+2)/(RL+RL+3)-CGA*(RL-1)/(RL+RL-1)
+          ENDDO
+    7   CONTINUE
+      ENDIF
+C
+C  ****  Scattering amplitudes and DCS.
+C
+      WRITE(98,2010)
+ 2010 FORMAT(//2X,'*** SCATTERING AMPLITUDES AND DIFFERENT',
+     1  'IAL CROSS SECTION ***')
+      WRITE(98,2011)
+ 2011 FORMAT(/4X,'ANGLE',6X,'DCS',7X,'ASYMMETRY',4X,'DIRECT AMPLITU',
+     1  'DE',7X,'SPIN-FLIP AMPLITUDE',5X,'ERROR',/4X,'(deg)',3X,
+     2  '(cm**2/sr)',22X,'(cm)',20X,'(cm)',/2X,91('-'))
+C
+C  ****  Angular grid (TH in deg).
+C
+      TH(1)=0.0D0
+      TH(2)=1.0D-4
+      I=2
+   10 CONTINUE
+      I=I+1
+      IF(TH(I-1).LT.0.9999D-3) THEN
+        TH(I)=TH(I-1)+2.5D-5
+      ELSE IF(TH(I-1).LT.0.9999D-2) THEN
+        TH(I)=TH(I-1)+2.5D-4
+      ELSE IF(TH(I-1).LT.0.9999D-1) THEN
+        TH(I)=TH(I-1)+2.5D-3
+      ELSE IF(TH(I-1).LT.0.9999D+0) THEN
+        TH(I)=TH(I-1)+2.5D-2
+      ELSE IF(TH(I-1).LT.0.9999D+1) THEN
+        TH(I)=TH(I-1)+1.0D-1
+      ELSE IF(TH(I-1).LT.2.4999D+1) THEN
+        TH(I)=TH(I-1)+2.5D-1
+      ELSE
+        TH(I)=TH(I-1)+5.0D-1
+      ENDIF
+      IF(I.GT.NGT) STOP 'DPWA0. The NGT parameter is too small.'
+      IF(TH(I).LT.180.0D0) GO TO 10
+      NTAB=I
+C
+      DO I=1,NTAB
+        THR=TH(I)*PI/180.0D0
+        XT(I)=(1.0D0-DCOS(THR))/2.0D0
+        CALL DPWA(THR,CF,CG,DCS,SPL,ERRF,ERRG)
+        IF(DMAX1(ERRF,ERRG).GT.0.95D0) THEN
+          ERR=1.0D0
+        ELSE
+          ACF=CDABS(CF)**2
+          ACG=CDABS(CG)**2
+          ERR=2.0D0*(ACF*ERRF+ACG*ERRG)/DMAX1(DCS,1.0D-45)
+        ENDIF
+        DCST(I)=DCS
+        ERROR(I)=DMAX1(ERR,1.0D-7)
+        SPOL(I)=SPL
+        WRITE(98,2012) TH(I),DCST(I),SPOL(I),CF,CG,ERROR(I)
+ 2012   FORMAT(1X,1P,E10.3,E12.5,1X,E10.3,2(1X,'(',E10.3,',',
+     1    E10.3,')'),E10.2)
+      ENDDO
+C
+C  ************  Total and momentum transfer cross sections.
+C                Convergence test (only for finite range fields).
+C
+      IF(IZINF.EQ.0) THEN
+        INC=5
+        IF(ISUMP.EQ.1) INC=1
+        TST1=0.0D0
+        TST2=0.0D0
+        ECS=4.0D0*PI*CFL(1)*DCONJG(CFL(1))
+        TCS=0.0D0
+        ECSO=ECS
+        TCSO=TCS
+        DO I=2,NPH
+          L=I-1
+          RL=L
+          DECS=CFL(I)*DCONJG(CFL(I))+RL*(L+1)*CGL(I)*DCONJG(CGL(I))
+          DECS=4.0D0*PI*DECS/(L+L+1)
+          DTCS=CFL(L)*DCONJG(CFL(I))+DCONJG(CFL(L))*CFL(I)
+     1        +(L-1)*(RL+1)*(CGL(L)*DCONJG(CGL(I))
+     2        +DCONJG(CGL(L))*CGL(I))
+          DTCS=4.0D0*PI*DTCS*L/((RL+L-1)*(L+L+1))
+          ECS=ECS+DECS
+          TCS=TCS+DTCS
+C  ****  Convergence test.
+          ITW=L-(L/INC)*INC
+          IF(ITW.EQ.0) THEN
+            TST1=DABS(ECS-ECSO)/(DABS(ECS)+1.0D-35)
+            TST2=DABS(TCS-TCSO)/(DABS(TCS)+1.0D-35)
+            ECSO=ECS
+            TCSO=TCS
+          ENDIF
+        ENDDO
+        TST=DMAX1(TST1,TST2)
+        TCS=ECS-TCS
+        IF(TST.GT.1.0D-5.AND.NPH.GT.40) THEN
+          WRITE(98,2007) TST
+          WRITE(6,2007) TST
+        ENDIF
+        ECS=ECS*A0B2
+        TCS=TCS*A0B2
+C
+C  ****  ECS and TCSs are evaluated from the DCS table.
+C
+        ECS0=FOURPI*RMOM(XT,DCST,NTAB,0)
+        ECS1=FOURPI*RMOM(XT,DCST,NTAB,1)
+        ECS2=FOURPI*RMOM(XT,DCST,NTAB,2)
+        TST1=DABS(ECS-ECS0)/(DABS(ECS)+1.0D-35)
+        WRITE(98,2013) ECS,ECS0,TST1
+        WRITE(6,2013) ECS,ECS0,TST1
+ 2013   FORMAT(/2X,'TOTAL ELASTIC CROSS SECTION =',1P,E13.6,' cm**2',
+     1         /2X,'             FROM DCS TABLE =',E13.6,
+     2         '  (REL. DIF. =',E9.2,')')
+        TCS1=2.0D0*ECS1
+        TCS2=6.0D0*(ECS1-ECS2)
+        TST2=DABS(TCS-TCS1)/(DABS(TCS)+1.0D-35)
+        WRITE(98,2014) TCS,TCS1,TST2
+        WRITE(6,2014) TCS,TCS1,TST2
+ 2014   FORMAT(/2X,'1ST TRANSPORT CROSS SECTION =',1P,E13.6,' cm**2',
+     1         /2X,'             FROM DCS TABLE =',E13.6,
+     2         '  (REL. DIF. =',E9.2,')')
+        WRITE(98,2015) TCS2
+        WRITE(6,2015) TCS2
+ 2015   FORMAT(/2X,'2ND TRANSPORT CROSS SECTION =',1P,E13.6,' cm**2')
+        TST=DMAX1(TST1,TST2)
+        IF(TST.GT.2.0D-3) THEN
+          WRITE(98,2016)
+          WRITE(6,2016)
+        ENDIF
+ 2016   FORMAT(/2X,'WARNING: RELATIVE DIFFERENCES ARE TOO LARGE.',
+     1         /11X,'THE DCS TABLE IS NOT CONSISTENT.')
+C
+C  ****  Absorption cross section.
+C
+        CALL DPWA(0.0D0,CF,CG,DCS,SPL,ERRF,ERRG)
+        TOTCS=(FOURPI*(A0B/RK))*(-CI*CF)
+        ABCS=TOTCS-ECS
+        WRITE(98,2018) TOTCS
+        WRITE(6,2018) TOTCS
+ 2018   FORMAT(/2X,'  GRAND TOTAL CROSS SECTION =',1P,E13.6,' cm**2')
+        WRITE(98,2019) ABCS
+        WRITE(6,2019) ABCS
+ 2019   FORMAT(2X,'   ABSORPTION CROSS SECTION =',1P,E13.6,' cm**2')
+      ENDIF
+C
+      WRITE(98,2017)
+ 2017 FORMAT(/2X,'**** DPWAI0 ENDED ',60('*')/)
+      CLOSE(UNIT=98)
+C
+      RETURN
+      END
+C  **************************************************************
+C                        SUBROUTINE VINTI
+C  **************************************************************
+      SUBROUTINE VINTI(R,RV,RW,NV)
+C
+C     NATURAL CUBIC SPLINE INTERPOLATION FOR R*V(R) FROM THE
+C  INPUT RADII AND POTENTIAL VALUES.
+C
+C  ****  Complex potential.
+C
+      IMPLICIT DOUBLE PRECISION (A-H,O-Z), INTEGER*4 (I-N)
+      PARAMETER (NDIM=1000,NPPG=NDIM+1,NPTG=NDIM+NPPG)
+      COMMON/VGRID/RG(NPPG),RVG(NPPG),VA(NPPG),VB(NPPG),VC(NPPG),
+     1             VD(NPPG),NVT
+      COMMON/VGRIDI/RWG(NPPG),WA(NPPG),WB(NPPG),WC(NPPG),WD(NPPG)
+      COMMON/RGRID/X(NPTG),P(NPTG),Q(NPTG),IND(NPTG),NRT
+      COMMON/STORE/Y(NPTG),A(NPTG),B(NPTG),C(NPTG),D(NPTG)
+      DIMENSION Z(NPTG),CA(NPTG),CB(NPTG),CC(NPTG),CD(NPTG)
+      DIMENSION R(NDIM),RV(NDIM),RW(NDIM)
+C
+      IF(R(1).LT.0.0D0) THEN
+      WRITE(6,2101)
+ 2101 FORMAT(1X,'*** ERROR IN VINTI: R(1).LT.0.')
+      STOP
+      ENDIF
+      IF(NV.GT.NDIM) THEN
+      WRITE(6,2102) NDIM
+ 2102 FORMAT(1X,'*** ERROR IN VINTI: INPUT POTENTIAL GRID WITH ',
+     1  'MORE THAN ',I5,' DATA POINTS.')
+      STOP
+      ENDIF
+      R(1)=0.0D0
+C
+      IO=0
+      I=0
+      K=0
+    1 I=I+1
+      K=K+1
+      X(K)=R(I)
+      Y(K)=RV(I)
+      Z(K)=RW(I)
+      IF(I.EQ.NV) GO TO 2
+      IF(R(I).LT.R(I+1)-1.0D-12) GO TO 1
+    2 CONTINUE
+C
+      CALL SPLINE(X,Y,A,B,C,D,0.0D0,0.0D0,K)
+      CALL SPLINE(X,Z,CA,CB,CC,CD,0.0D0,0.0D0,K)
+C
+      K=K-1
+      DO 3 J=1,K
+      IO=IO+1
+      RG(IO)=X(J)
+      RVG(IO)=Y(J)
+      RWG(IO)=Z(J)
+      VA(IO)=A(J)
+      VB(IO)=B(J)
+      VC(IO)=C(J)
+      VD(IO)=D(J)
+      WA(IO)=CA(J)
+      WB(IO)=CB(J)
+      WC(IO)=CC(J)
+      WD(IO)=CD(J)
+    3 CONTINUE
+      IF(I.LT.NV) THEN
+        K=0
+        GO TO 1
+      ENDIF
+C  ****  AN EXTRA POINT IS ADDED TO THE GRID, AND R*V(R) IS SET
+C        EQUAL TO RV(NV) FOR R.GE.R(NV)
+      IO=IO+1
+      RG(IO)=X(K+1)
+      RVG(IO)=Y(K+1)
+      RWG(IO)=Z(K+1)
+      VA(IO)=RVG(IO)
+      VB(IO)=0.0D0
+      VC(IO)=0.0D0
+      VD(IO)=0.0D0
+      WA(IO)=RWG(IO)
+      WB(IO)=0.0D0
+      WC(IO)=0.0D0
+      WD(IO)=0.0D0
+      NVT=IO+1
+      RG(NVT)=2.0D0*RG(IO)
+      RVG(NVT)=RVG(IO)
+      RWG(NVT)=RWG(IO)
+      VA(NVT)=RVG(IO)
+      VB(NVT)=0.0D0
+      VC(NVT)=0.0D0
+      VD(NVT)=0.0D0
+      WA(NVT)=RWG(IO)
+      WB(NVT)=0.0D0
+      WC(NVT)=0.0D0
+      WD(NVT)=0.0D0
+      RETURN
+      END
+C  *********************************************************************
+C                         SUBROUTINE ZDPHAS
+C  *********************************************************************
+      SUBROUTINE ZDPHAS(E,EPS,ZPHASE,K,IER)
+C
+C   This subroutine computes Dirac phase shifts for complex potentials.
+C
+      IMPLICIT DOUBLE PRECISION (A-H,O-Y), INTEGER*4 (I-N),
+     1  COMPLEX*16 (Z)
+      PARAMETER (NDIM=1000,NPPG=NDIM+1,NPTG=NDIM+NPPG)
+      PARAMETER (SL=137.03599976D0)  ! Speed of light (1/alpha)
+      PARAMETER (PI=3.1415926535897932D0,PIH=0.5D0*PI)
+      COMMON/RGRID/RRR(NPTG),P(NPTG),Q(NPTG),INDD(NPTG),NRTT
+      COMMON/ZRGRID/R(NPTG),ZP(NPTG),ZQ(NPTG),IND(NPTG),NRT
+      COMMON/VGRID/RG(NPPG),RV(NPPG),VA(NPPG),VB(NPPG),VC(NPPG),
+     1             VD(NPPG),NVT
+      COMMON/VGRIDI/RWG(NPPG),WA(NPPG),WB(NPPG),WC(NPPG),WD(NPPG)
+      DIMENSION ZPA(NPTG),ZQA(NPTG),ZPB(NPTG),ZQB(NPTG)
+      COMMON/OCOUL/WAVNUM,ETA,DELTA
+      EXTERNAL BESJN
+C
+      NRT=NRTT
+      DO I=1,NRT
+        R(I)=RRR(I)
+        IND(I)=INDD(I)
+      ENDDO
+C
+      ZI=DCMPLX(0.0D0,1.0D0)
+      IER=0
+      IF(K.EQ.0) THEN
+        WRITE(6,2001)
+ 2001   FORMAT(1X,'*** ERROR IN ZDPHAS: K.EQ.0.')
+        STOP
+      ENDIF
+C
+      IF(E.LE.0.0D0) THEN
+        IER=7
+        WRITE(6,2002)
+ 2002   FORMAT(1X,'*** ERROR 7  (IN ZDPHAS): E.LE.0.')
+        RETURN
+      ENDIF
+      EPSCUT=1.0D-9
+C  ****  Orbital angular momentum quantum number.
+      IF(K.LT.0) THEN
+        L=-K-1
+        KSIGN=1
+      ELSE
+        L=K
+        KSIGN=-1
+      ENDIF
+      FL1=0.5D0*L*(L+1)
+      RK=DSQRT(E*(E+2.0D0*SL*SL))/SL
+C
+C  ****  Asymptotic solution.
+C
+      RZINF=RV(NVT)
+      IF(DABS(RZINF).LT.EPS) THEN
+C  ****  Finite range fields.
+        FACTOR=DSQRT(E/(E+2.0D0*SL*SL))
+        ILAST=NRT+1
+        DO I=4,NRT
+          IL=ILAST-1
+          RN=R(IL)
+          INJ=IND(IL)
+          ZRVN=VA(INJ)+RN*(VB(INJ)+RN*(VC(INJ)+RN*VD(INJ)))
+     1        +(WA(INJ)+RN*(WB(INJ)+RN*(WC(INJ)+RN*WD(INJ))))*ZI
+          T=EPS*RN*DABS(E*RN-FL1/RN)
+          X=RK*RN
+          IF(ABS(ZRVN).GT.T) GO TO 1
+          BNL=BESJN(2,L,X)
+          IF(DABS(BNL).GT.100.0D0) GO TO 1
+          BNL1=BESJN(2,L+KSIGN,X)
+          IF(DABS(BNL1).GT.100.0D0) GO TO 1
+          BJL=BESJN(1,L,X)
+          BJL1=BESJN(1,L+KSIGN,X)
+          ILAST=IL
+          ZPA(ILAST)=X*BJL
+          ZPB(ILAST)=-X*BNL
+          ZQA(ILAST)=-FACTOR*KSIGN*X*BJL1
+          ZQB(ILAST)=FACTOR*KSIGN*X*BNL1
+        ENDDO
+    1   CONTINUE
+        IF(ILAST.EQ.NRT+1) THEN
+          IER=8
+          WRITE(6,2003)
+ 2003   FORMAT(1X,'*** ERROR 8  (IN ZDPHAS): RAD(NGP) TOO SMALL.'
+     1  /5X,'(EXTEND THE GRID TO LARGER RADII).')
+          RETURN
+        ENDIF
+      ELSE
+C  ****  Coulomb fields.
+        TAS=MAX(1.0D-11,EPS)*DABS(RZINF)
+        ILAST=NRT+1
+        DO I=4,NRT
+          IL=ILAST-1
+          RN=R(IL)
+          INJ=IND(IL)
+          ZRVN=VA(INJ)+RN*(VB(INJ)+RN*(VC(INJ)+RN*VD(INJ)))
+     1        +(WA(INJ)+RN*(WB(INJ)+RN*(WC(INJ)+RN*WD(INJ))))*ZI
+          IF(ABS(ZRVN-RZINF).GT.TAS) GO TO 2
+          CALL DCOUL(RZINF,E,K,RN,P0,Q0,P1,Q1,ERR)
+          IF(ERR.GT.EPSCUT.OR.DABS(P1).GT.100.0D0) GO TO 2
+          ILAST=IL
+          ZPA(ILAST)=P0
+          ZPB(ILAST)=P1
+          ZQA(ILAST)=Q0
+          ZQB(ILAST)=Q1
+        ENDDO
+    2   CONTINUE
+        IF(ILAST.EQ.NRT+1) THEN
+          IER=8
+          WRITE(6,2003)
+          RETURN
+        ENDIF
+      ENDIF
+C
+C  ****  Outward solution of the radial equation.
+C
+      CALL ZDOUTW(E,EPS,K,1,NZERO,ILAST)
+C
+C  ****  Phase shift.
+C
+      RM=R(ILAST)
+      IL=IND(ILAST-1)
+      ZVF=VA(IL)/RM+VB(IL)+RM*(VC(IL)+RM*VD(IL))
+     1  +(WA(IL)/RM+WB(IL)+RM*(WC(IL)+RM*WD(IL)))*ZI
+      ZFG=(E-ZVF+2.0D0*SL*SL)/SL
+      ZPO=ZP(ILAST)
+      ZPOP=-K*ZPO/RM+ZFG*ZQ(ILAST)
+      IL=IND(ILAST)
+      ZVF=VA(IL)/RM+VB(IL)+RM*(VC(IL)+RM*VD(IL))
+     1  +(WA(IL)/RM+WB(IL)+RM*(WC(IL)+RM*WD(IL)))*ZI
+      ZFG=(E-ZVF+2.0D0*SL*SL)/SL
+      ZPIA=ZPA(ILAST)
+      ZPIAP=-K*ZPIA/RM+ZFG*ZQA(ILAST)
+      ZPIB=ZPB(ILAST)
+      ZPIBP=-K*ZPIB/RM+ZFG*ZQB(ILAST)
+C
+      ZRATIO=ZPOP/ZPO
+      ZPHASE=(ZRATIO*(ZPIA+ZI*ZPIB)-(ZPIAP+ZI*ZPIBP))
+     1      /((ZPIAP-ZI*ZPIBP)-ZRATIO*(ZPIA-ZI*ZPIB))
+C
+      RETURN
+      END
+C  **************************************************************
+C                       SUBROUTINE ZDOUTW
+C  **************************************************************
+      SUBROUTINE ZDOUTW(E,EPS,K,NR,NZERO,IOTP)
+C
+C     OUTWARD SOLUTION OF THE DIRAC RADIAL EQUATION FOR A COMPLEX
+C  PIECEWISE CUBIC POTENTIAL. POWER SERIES METHOD.
+C
+      IMPLICIT DOUBLE PRECISION (A-H,O-Y), INTEGER*4 (I-N),
+     1  COMPLEX*16 (Z)
+      PARAMETER (NDIM=1000,NPPG=NDIM+1,NPTG=NDIM+NPPG)
+      COMMON/ZRADWF/RAD(NDIM),ZPIO(NDIM),ZQIO(NDIM),NGP,ILAST,IER
+      COMMON/ZRGRID/R(NPTG),ZP(NPTG),ZQ(NPTG),IND(NPTG),NRT
+      COMMON/VGRID/RG(NPPG),RV(NPPG),VA(NPPG),VB(NPPG),VC(NPPG),
+     1             VD(NPPG),NVT
+      COMMON/VGRIDI/RWG(NPPG),WA(NPPG),WB(NPPG),WC(NPPG),WD(NPPG)
+      COMMON/ZPOTEN/RV0,RV1,RV2,RV3,RW0,RW1,RW2,RW3
+      COMMON/ZDINOU/ZPI,ZQI,ZPF,ZQF,RA,RB,RLN,NSTEP,NCHS
+      COMMON/ZDSAVE/ZP0,ZQ0,ZP1,ZQ1,ZCA(60),ZCB(60),R0,R1,NSUM
+      COMMON/NZT/NZMAX
+      NZERO=0
+      NZMAX=0
+      AK=K
+      IF(E.LT.0.0D0) THEN
+        N1=NRT
+      ELSE
+        N1=IOTP-1
+      ENDIF
+C
+      ZP(1)=0.0D0
+      ZQ(1)=0.0D0
+      DO 2 I=1,N1
+      RA=R(I)
+      RB=R(I+1)
+      IN=IND(I)
+      RV0=VA(IN)
+      RV1=VB(IN)
+      RV2=VC(IN)
+      RV3=VD(IN)
+      RW0=WA(IN)
+      RW1=WB(IN)
+      RW2=WC(IN)
+      RW3=WD(IN)
+      ZPI=ZP(I)
+      ZQI=ZQ(I)
+      CALL ZDIR(E,AK,EPS)
+      NZERO=NZERO+NCHS
+      IF(NCHS.GT.NZMAX) NZMAX=NCHS
+      IF(NZERO.GT.NR.AND.E.LT.0.0D0) RETURN
+      ZP(I+1)=ZPF
+      ZQ(I+1)=ZQF
+      IF(E.LT.0.0D0) THEN
+C  ****  TCONV IS THE PRODUCT OF P AND ITS SECOND DERIVATIVE AT
+C        THE I-TH GRID POINT (POSITIVE IF P IS CONVEX).
+        TCONV=2.0D0*ZCA(3)*ZPI
+        IF(I.GE.IOTP.AND.TCONV.GT.1.0D-15) THEN
+          IOTP=I+1
+          RETURN
+        ENDIF
+      ENDIF
+      IF(I.EQ.1) GO TO 2
+C  ****  RENORMALIZATION.
+      IF(RLN.GT.0.0D0) THEN
+      FACT=DEXP(-RLN)
+      DO 1 J=1,I
+      ZP(J)=ZP(J)*FACT
+      ZQ(J)=ZQ(J)*FACT
+    1 CONTINUE
+      ENDIF
+    2 CONTINUE
+      RETURN
+      END
+C  **************************************************************
+C                       SUBROUTINE ZDIR
+C  **************************************************************
+      SUBROUTINE ZDIR(E,AK,EPS)
+C
+C  THIS SUBROUTINE SOLVES THE RADIAL DIRAC EQUATION FOR A COMPLEX
+C  CENTRAL FIELD V(R) SUCH THAT
+C              R*V(R) = RV0+RV1*R+RV2*R**2+RV3*R**3
+C                     +ZI*(RW0+RW1*R+RW2*R**2+RW3*R**3)
+C     GIVEN THE BOUNDARY CONDITIONS (I.E. THE VALUE OF THE
+C  LARGE AND SMALL RADIAL FUNCTIONS) AT RA, THE SOLUTION IN
+C  THE INTERVAL BETWEEN RA AND RB IS GENERATED BY USING A
+C  PIECEWISE POWER SERIES EXPANSION FOR A PARTITION OF THE
+C  INTERVAL, SUITABLY CHOSEN TO ALLOW FAST CONVERGENCE OF THE
+C  SERIES.
+C
+C   INPUT ARGUMENTS:
+C      E ..................... PARTICLE KINETIC ENERGY
+C      AK .................... RELATIVISTIC ANGULAR MOMENTUM
+C                              QUANTUM NUMBER
+C
+C   INPUT (COMMON POTEN):
+C      RV0, RV1, RV2, RV3 .... REAL POTENTIAL PARAMETERS
+C      RW0, RW1, RW2, RW3 .... IMAGINARY POTENTIAL PARAMETERS
+C
+C   INPUT-OUTPUT (COMMON DINOUT):
+C      RA, RB ................ INTERVAL END POINTS (INPUT)
+C      ZPI, ZQI ................ VALUES OF THE LARGE AND SMALL
+C                              RADIAL FUNCTIONS AT RA (INPUT)
+C      ZPF, ZQF ................ VALUES OF THE LARGE AND SMALL
+C                              RADIAL FUNCTIONS AT RB (OUTPUT)
+C      RLN ................... DLOG OF THE RE-NORMALIZING FACTOR
+C      EPS ................... ESTIMATE OF THE GLOBAL ERROR IN
+C                              PF AND QF
+C      NSTEP ................. NUMBER OF STEPS
+C      NCHS .................. NUMBER OF ZEROS OF P(R) IN (RA,RB)
+C
+      IMPLICIT DOUBLE PRECISION (A-H,O-Y), INTEGER*4 (I-N),
+     1  COMPLEX*16 (Z)
+      COMMON/ZPOTEN/RV0,RV1,RV2,RV3,RW0,RW1,RW2,RW3
+      COMMON/ZDINOU/ZPI,ZQI,ZPF,ZQF,RA,RB,RLN,NSTEP,NCHS
+      COMMON/ZDSAVE/ZP0,ZQ0,ZP1,ZQ1,ZCA(60),ZCB(60),R0,R1,NSUM
+      NCHS=0
+      RLN=0.0D0
+C
+      H=RB-RA
+      IF(H.LT.0.0D0) THEN
+      DIRECT=-1.0D0
+      ELSE
+      DIRECT=1.0D0
+      ENDIF
+      K=-2
+      NSTEP=0
+C
+      R1=RA
+      ZP1=ZPI
+      ZQ1=ZQI
+    1 R0=R1
+      ZP0=ZP1
+      ZQ0=ZQ1
+    2 IOUT=0
+      R1=R0+H
+      IF(DIRECT*(RB-R1).LT.DIRECT*1.0D-1*H) THEN
+      R1=RB
+      H=RB-R0
+      IOUT=1
+      ENDIF
+      CALL ZDIR0(E,AK,EPS)
+C
+      K=K+1
+      IF(NSUM.GT.15) GO TO 3
+      IF(K.LT.0) GO TO 4
+      H=H+H
+      K=0
+      GO TO 4
+    3 IF(NSUM.LT.60) GO TO 4
+      H=0.5D0*H
+      K=-4
+      GO TO 2
+    4 NSTEP=NSTEP+1
+      TST=ABS(ZP1)
+      IF(TST.GT.1.0D2) THEN
+C  ****  RENORMALIZATION.
+      RLN=RLN+DLOG(TST)
+      ZP1=ZP1/TST
+      ZQ1=ZQ1/TST
+      ENDIF
+      TSTN=ZP0*ZP1
+      IF(TSTN.LT.0.0D0.AND.R0.GT.0.0D0) NCHS=NCHS+1
+      IF(IOUT.EQ.0) GO TO 1
+C  ****  OUTPUT.
+      ZPF=ZP1
+      ZQF=ZQ1
+      RETURN
+      END
+C  **************************************************************
+C                       SUBROUTINE ZDIR0
+C  **************************************************************
+      SUBROUTINE ZDIR0(E,AK,EPS)
+C
+C  Power series solution of the Dirac eq. for a central potential
+C  with an imaginary component (negative for absorptive interac-
+C  tions).
+C
+      IMPLICIT DOUBLE PRECISION (A-H,O-Y), INTEGER*4 (I-N),
+     1  COMPLEX*16 (Z)
+C  ****  SPEED OF LIGHT AND OVERFLOW LEVEL.
+      PARAMETER (SL=137.03599976D0)  ! Speed of light (1/alpha)
+      PARAMETER (OVER=1.0D15)
+      COMMON/ZPOTEN/RV0,RV1,RV2,RV3,RW0,RW1,RW2,RW3
+      COMMON/ZDSAVE/ZP0,ZQ0,ZP1,ZQ1,ZCA(60),ZCB(60),R0,R1,NSUM
+C
+      ZI=DCMPLX(0.0D0,1.0D0)
+C
+      ISIG=1
+      IF(AK.GT.0.0D0) ISIG=-1
+      H=R1-R0
+      H2=H*H
+      ZRVE=RV1+ZI*RW1-E
+      ZRV0=RV0+ZI*RW0
+      ZRV1=RV1+ZI*RW1
+      ZRV2=RV2+ZI*RW2
+      ZRV3=RV3+ZI*RW3
+C
+      IF(R0.GT.1.0D-10) GO TO 7
+C
+C  **** FIRST INTERVAL.
+C
+      ZU0=ZRV0/SL
+      ZU1=ZRVE*R1/SL
+      ZU2=ZRV2*R1**2/SL
+      ZU3=ZRV3*R1**3/SL
+      ZUT=ZU0+ZU1+ZU2+ZU3
+      ZUQ=ZUT-2*SL*R1
+      ZUH=ZU1-2*SL*R1
+      IF(ABS(ZU0).LT.1.0D-10) GO TO 2
+C
+C  ****  U0.NE.0.
+      ZS=SQRT(AK*AK-ZU0*ZU0)
+      ZDS=ZS+ZS
+      ZCA(1)=1.0D0
+      ZCB(1)=-(ZS+AK)/ZU0
+      ZCAI=ZU1*ZCA(1)
+      ZCBI=ZUH*ZCB(1)
+      ZCA(2)=(-ZU0*ZCAI-(ZS+1-AK)*ZCBI)/(ZDS+1)
+      ZCB(2)=((ZS+1+AK)*ZCAI-ZU0*ZCBI)/(ZDS+1)
+      ZCAI=ZU1*ZCA(2)+ZU2*ZCA(1)
+      ZCBI=ZUH*ZCB(2)+ZU2*ZCB(1)
+      ZCA(3)=(-ZU0*ZCAI-(ZS+2-AK)*ZCBI)/(2*(ZDS+2))
+      ZCB(3)=((ZS+2+AK)*ZCAI-ZU0*ZCBI)/(2*(ZDS+2))
+      ZP1=ZCA(1)+ZCA(2)+ZCA(3)
+      ZPP1=ZS*ZCA(1)+(ZS+1)*ZCA(2)+(ZS+2)*ZCA(3)
+      ZQ1=ZCB(1)+ZCB(2)+ZCB(3)
+      ZQP1=ZS*ZCB(1)+(ZS+1)*ZCB(2)+(ZS+2)*ZCB(3)
+C
+      DO 1 I=4,60
+      K=I-1
+      ZCAI=ZU1*ZCA(K)+ZU2*ZCA(I-2)+ZU3*ZCA(I-3)
+      ZCBI=ZUH*ZCB(K)+ZU2*ZCB(I-2)+ZU3*ZCB(I-3)
+      ZCA(I)=(-ZU0*ZCAI-(ZS+K-AK)*ZCBI)/(K*(ZDS+K))
+      ZCB(I)=((ZS+K+AK)*ZCAI-ZU0*ZCBI)/(K*(ZDS+K))
+      ZP1=ZP1+ZCA(I)
+      ZPP1=ZPP1+(ZS+K)*ZCA(I)
+      ZQ1=ZQ1+ZCB(I)
+      ZQP1=ZQP1+(ZS+K)*ZCB(I)
+C  ****  CHECK OVERFLOW LIMIT.
+      TST=DMAX1(ABS(ZP1),ABS(ZQ1),ABS(ZPP1),ABS(ZQP1))
+      IF(TST.GT.OVER) THEN
+      NSUM=100
+      RETURN
+      ENDIF
+      T1A=ABS(R1*ZPP1+H*(AK*ZP1+ZUQ*ZQ1))
+      T1B=ABS(R1*ZQP1-H*(AK*ZQ1+ZUT*ZP1))
+      T1=MAX(T1A,T1B)
+      T2=MAX(ABS(ZCA(I)),ABS(ZCB(I)))
+      TST=EPS*MAX(ABS(ZP1),ABS(ZQ1))
+      IF(T1.LT.TST.AND.T2.LT.TST) GO TO 6
+    1 CONTINUE
+      GO TO 6
+C
+C  ****  ZU0.EQ.0 AND SIG=1.
+    2 IF(ISIG.LT.0) GO TO 4
+      ZS=ABS(AK)
+      ZDS1=ZS+ZS+1
+      ZCA(1)=1.0D0
+      ZCB(1)=ZU1*ZCA(1)/ZDS1
+      ZCA(2)=0.0D0
+      ZCB(2)=ZU2*ZCA(1)/(ZDS1+1)
+      ZCA(3)=-ZUH*ZCB(1)/2
+      ZCB(3)=(ZU1*ZCA(3)+ZU3*ZCA(1))/(ZDS1+2)
+      ZCA(4)=-(ZUH*ZCB(2)+ZU2*ZCB(1))/3
+      ZCB(4)=(ZU1*ZCA(4)+ZU2*ZCA(3))/(ZDS1+3)
+      ZP1=ZCA(1)+ZCA(2)+ZCA(3)+ZCA(4)
+      ZPP1=ZS*ZCA(1)+(ZS+1)*ZCA(2)+(ZS+2)*ZCA(3)+(ZS+3)*ZCA(4)
+      ZQ1=ZCB(1)+ZCB(2)+ZCB(3)+ZCB(4)
+      ZQP1=(ZS+1)*ZCB(1)+(ZS+2)*ZCB(2)+(ZS+3)*ZCB(3)
+C
+      DO 3 I=5,60
+      K=I-1
+      ZCA(I)=-(ZUH*ZCB(I-2)+ZU2*ZCB(I-3)+ZU3*ZCB(I-4))/K
+      ZCB(I)=(ZU1*ZCA(I)+ZU2*ZCA(K)+ZU3*ZCA(I-2))/(ZDS1+K)
+      ZP1=ZP1+ZCA(I)
+      ZPP1=ZPP1+(ZS+K)*ZCA(I)
+      ZQ1=ZQ1+ZCB(I)
+      ZQP1=ZQP1+(ZS+I)*ZCB(I)
+C  ****  CHECK OVERFLOW LIMIT.
+      TST=MAX(ABS(ZP1),ABS(ZQ1),ABS(ZPP1),ABS(ZQP1))
+      IF(TST.GT.OVER) THEN
+      NSUM=100
+      RETURN
+      ENDIF
+      T1A=ABS(R1*ZPP1+H*(AK*ZP1+ZUQ*ZQ1))
+      T1B=ABS(R1*ZQP1-H*(AK*ZQ1+ZUT*ZP1))
+      T1=MAX(T1A,T1B)
+      T2=MAX(ABS(ZCA(I)),ABS(ZCB(I)))
+      TST=EPS*MAX(ABS(ZP1),ABS(ZQ1))
+      IF(T1.LT.TST.AND.T2.LT.TST) GO TO 6
+    3 CONTINUE
+      GO TO 6
+C
+C  ****  ZU0.EQ.0 AND SIG=-1.
+    4 S=DABS(AK)+1
+      DS1=S+DABS(AK)
+      RZUH=ZUH
+      IF(RZUH.GT.0.0D0) THEN
+      ZCB(1)=-1.0D0
+      ELSE
+      ZCB(1)=1.0D0
+      ENDIF
+      ZCA(1)=-ZUH*ZCB(1)/DS1
+      ZCB(2)=0.0D0
+      ZCA(2)=-ZU2*ZCB(1)/(DS1+1)
+      ZCB(3)=ZU1*ZCA(1)/2
+      ZCA(3)=-(ZUH*ZCB(3)+ZU3*ZCB(1))/(DS1+2)
+      ZCB(4)=(ZU1*ZCA(2)+ZU2*ZCA(1))/3
+      ZCA(4)=-(ZUH*ZCB(4)+ZU2*ZCB(3))/(DS1+3)
+      ZP1=ZCA(1)+ZCA(2)+ZCA(3)+ZCA(4)
+      ZPP1=S*ZCA(1)+(S+1)*ZCA(2)+(S+2)*ZCA(3)+(S+3)*ZCA(4)
+      ZQ1=ZCB(1)+ZCB(2)+ZCB(3)+ZCB(4)
+      ZQP1=(S-1)*ZCB(1)+S*ZCB(2)+(S+1)*ZCB(3)
+C
+      DO 5 I=5,60
+      K=I-1
+      ZCB(I)=(ZU1*ZCA(I-2)+ZU2*ZCA(I-3)+ZU3*ZCA(I-4))/K
+      ZCA(I)=-(ZUH*ZCB(I)+ZU2*ZCB(K)+ZU3*ZCB(I-2))/(DS1+K)
+      ZP1=ZP1+ZCA(I)
+      ZPP1=ZPP1+(S+K)*ZCA(I)
+      ZQ1=ZQ1+ZCB(I)
+      ZQP1=ZQP1+(S+K-1)*ZCB(I)
+C  ****  CHECK OVERFLOW LIMIT.
+      TST=MAX(ABS(ZP1),ABS(ZQ1),ABS(ZPP1),ABS(ZQP1))
+      IF(TST.GT.OVER) THEN
+      NSUM=100
+      RETURN
+      ENDIF
+      T1A=ABS(R1*ZPP1+H*(AK*ZP1+ZUQ*ZQ1))
+      T1B=ABS(R1*ZQP1-H*(AK*ZQ1+ZUT*ZP1))
+      T1=MAX(T1A,T1B)
+      T2=MAX(ABS(ZCA(I)),ABS(ZCB(I)))
+      TST=EPS*MAX(ABS(ZP1),ABS(ZQ1))
+      IF(T1.LT.TST.AND.T2.LT.TST) GO TO 6
+    5 CONTINUE
+C  ****  RENORMALIZATION.
+    6 NSUM=K+1
+      ZQ1=ZQ1/ABS(ZP1)
+      ZP1=ZP1/ABS(ZP1)
+      RETURN
+C
+C  **** MIDDLE REGION.
+C
+    7 CONTINUE
+      RHO=H/R0
+      ZU0=(ZRV0+R0*(ZRVE+R0*(ZRV2+R0*ZRV3)))/SL
+      ZU1=(ZRVE+R0*(2*ZRV2+R0*3*ZRV3))*H/SL
+      ZU2=(ZRV2+R0*3*ZRV3)*H2/SL
+      ZU3=ZRV3*H*H2/SL
+      ZUB=ZU0-2*SL*R0
+      ZUH=ZU1-2*SL*H
+      ZUT=ZU0+ZU1+ZU2+ZU3
+      ZUQ=ZUT-2*SL*R1
+C
+      ZCA(1)=ZP0
+      ZCB(1)=ZQ0
+      ZCA(2)=-RHO*(AK*ZCA(1)+ZUB*ZCB(1))
+      ZCB(2)=RHO*(AK*ZCB(1)+ZU0*ZCA(1))
+      ZCA(3)=-RHO*((AK+1)*ZCA(2)+ZUB*ZCB(2)+ZUH*ZCB(1))/2
+      ZCB(3)=RHO*((AK-1)*ZCB(2)+ZU0*ZCA(2)+ZU1*ZCA(1))/2
+      ZCA(4)=-RHO*((AK+2)*ZCA(3)+ZUB*ZCB(3)+ZUH*ZCB(2)
+     1      +ZU2*ZCB(1))/3
+      ZCB(4)=RHO*((AK-2)*ZCB(3)+ZU0*ZCA(3)+ZU1*ZCA(2)
+     1      +ZU2*ZCA(1))/3
+C
+      ZP1=ZCA(1)+ZCA(2)+ZCA(3)+ZCA(4)
+      ZPP1=ZCA(2)+2*ZCA(3)+3*ZCA(4)
+      ZQ1=ZCB(1)+ZCB(2)+ZCB(3)+ZCB(4)
+      ZQP1=ZCB(2)+2*ZCB(3)+3*ZCB(4)
+C
+      DO 9 I=5,60
+      K=I-1
+      ZCA(I)=-RHO*((AK+K-1)*ZCA(K)+ZUB*ZCB(K)+ZUH*ZCB(I-2)
+     1      +ZU2*ZCB(I-3)+ZU3*ZCB(I-4))/K
+      ZCB(I)=RHO*((AK-K+1)*ZCB(K)+ZU0*ZCA(K)+ZU1*ZCA(I-2)
+     1      +ZU2*ZCA(I-3)+ZU3*ZCA(I-4))/K
+      ZP1=ZP1+ZCA(I)
+      ZPP1=ZPP1+K*ZCA(I)
+      ZQ1=ZQ1+ZCB(I)
+      ZQP1=ZQP1+K*ZCB(I)
+C  ****  CHECK OVERFLOW LIMIT.
+      TST=MAX(ABS(ZP1),ABS(ZQ1),ABS(ZPP1),ABS(ZQP1))
+      IF(TST.GT.OVER) THEN
+      NSUM=100
+      RETURN
+      ENDIF
+      T1A=ABS(R1*ZPP1+H*(AK*ZP1+ZUQ*ZQ1))
+      T1B=ABS(R1*ZQP1-H*(AK*ZQ1+ZUT*ZP1))
+      T1=MAX(T1A,T1B)
+      T2=MAX(ABS(ZCA(I)),ABS(ZCB(I)))
+      TST=EPS*MAX(ABS(ZP1),ABS(ZQ1))
+      IF(T1.LT.TST.AND.T2.LT.TST) GO TO 10
+    9 CONTINUE
+C
+   10 NSUM=K+1
+      RETURN
+      END
+C
+C >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+C >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+C Subroutines from the RADIAL package (modified to follow Roses's phase
+C convention). Here all quantities are in atomic units.
+C >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+C >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
+C
+C  **************************************************************
+C                        SUBROUTINE VINT
+C  **************************************************************
+      SUBROUTINE VINT(R,RV,NV)
+C
+C     NATURAL CUBIC SPLINE INTERPOLATION FOR R*V(R) FROM THE
+C  INPUT RADII AND POTENTIAL VALUES (128).
+C
+      IMPLICIT DOUBLE PRECISION (A-H,O-Z), INTEGER*4 (I-N)
+      PARAMETER (NDIM=1000,NPPG=NDIM+1,NPTG=NDIM+NPPG)
+      COMMON/VGRID/RG(NPPG),RVG(NPPG),VA(NPPG),VB(NPPG),VC(NPPG),
+     1             VD(NPPG),NVT
+      COMMON/RGRID/X(NPTG),P(NPTG),Q(NPTG),IND(NPTG),NRT
+      COMMON/STORE/Y(NPTG),A(NPTG),B(NPTG),C(NPTG),D(NPTG)
+      DIMENSION R(NDIM),RV(NDIM)
+C
+      IF(R(1).LT.0.0D0) THEN
+      WRITE(6,2101)
+ 2101 FORMAT(1X,'*** ERROR IN VINT: R(1).LT.0.')
+      STOP
+      ENDIF
+      IF(NV.GT.NDIM) THEN
+      WRITE(6,2102) NDIM
+ 2102 FORMAT(1X,'*** ERROR IN VINT: INPUT POTENTIAL GRID WITH ',
+     1  'MORE THAN ',I5,' DATA POINTS.')
+      STOP
+      ENDIF
+      R(1)=0.0D0
+C
+      IO=0
+      I=0
+      K=0
+    1 I=I+1
+      K=K+1
+      X(K)=R(I)
+      Y(K)=RV(I)
+      IF(I.EQ.NV) GO TO 2
+      IF(R(I).LT.R(I+1)-1.0D-12) GO TO 1
+    2 CONTINUE
+C
+      CALL SPLINE(X,Y,A,B,C,D,0.0D0,0.0D0,K)
+C
+      K=K-1
+      DO 3 J=1,K
+      IO=IO+1
+      RG(IO)=X(J)
+      RVG(IO)=Y(J)
+      VA(IO)=A(J)
+      VB(IO)=B(J)
+      VC(IO)=C(J)
+      VD(IO)=D(J)
+    3 CONTINUE
+      IF(I.LT.NV) THEN
+        K=0
+        GO TO 1
+      ENDIF
+C  ****  AN EXTRA POINT IS ADDED TO THE GRID, AND R*V(R) IS SET
+C        EQUAL TO RV(NV) FOR R.GE.R(NV)
+      IO=IO+1
+      RG(IO)=X(K+1)
+      RVG(IO)=Y(K+1)
+      VA(IO)=RVG(IO)
+      VB(IO)=0.0D0
+      VC(IO)=0.0D0
+      VD(IO)=0.0D0
+      NVT=IO+1
+      RG(NVT)=2.0D0*RG(IO)
+      RVG(NVT)=RVG(IO)
+      VA(NVT)=RVG(IO)
+      VB(NVT)=0.0D0
+      VC(NVT)=0.0D0
+      VD(NVT)=0.0D0
+      RETURN
+      END
+C  **************************************************************
+C                       SUBROUTINE DOUTW
+C  **************************************************************
+      SUBROUTINE DOUTW(E,EPS,K,NR,NZERO,IOTP)
+C
+C     OUTWARD SOLUTION OF THE DIRAC RADIAL EQUATION FOR A PIECE-
+C   WISE CUBIC FIELD. POWER SERIES METHOD.
+C
+      IMPLICIT DOUBLE PRECISION (A-H,O-Z), INTEGER*4 (I-N)
+      PARAMETER (NDIM=1000,NPPG=NDIM+1,NPTG=NDIM+NPPG)
+      COMMON/RADWF/RAD(NDIM),PIO(NDIM),QIO(NDIM),NGP,ILAST,IER
+      COMMON/RGRID/R(NPTG),P(NPTG),Q(NPTG),IND(NPTG),NRT
+      COMMON/VGRID/RG(NPPG),RV(NPPG),VA(NPPG),VB(NPPG),VC(NPPG),
+     1             VD(NPPG),NVT
+      COMMON/POTEN/RV0,RV1,RV2,RV3
+      COMMON/DINOUT/PI,QI,PF,QF,RA,RB,RLN,NSTEP,NCHS
+      COMMON/DSAVE/P0,Q0,P1,Q1,CA(60),CB(60),R0,R1,NSUM
+      COMMON/NZT/NZMAX
+      NZERO=0
+      NZMAX=0
+      AK=K
+      IF(E.LT.0.0D0) THEN
+        N1=NRT
+      ELSE
+        N1=IOTP-1
+      ENDIF
+C
+      P(1)=0.0D0
+      Q(1)=0.0D0
+      DO 2 I=1,N1
+      RA=R(I)
+      RB=R(I+1)
+      IN=IND(I)
+      RV0=VA(IN)
+      RV1=VB(IN)
+      RV2=VC(IN)
+      RV3=VD(IN)
+      PI=P(I)
+      QI=Q(I)
+      CALL DIR(E,AK,EPS)
+      NZERO=NZERO+NCHS
+      IF(NCHS.GT.NZMAX) NZMAX=NCHS
+      IF(NZERO.GT.NR.AND.E.LT.0.0D0) RETURN
+      P(I+1)=PF
+      Q(I+1)=QF
+      IF(E.LT.0.0D0) THEN
+C  ****  TCONV IS THE PRODUCT OF P AND ITS SECOND DERIVATIVE AT
+C        THE I-TH GRID POINT (POSITIVE IF P IS CONVEX).
+        TCONV=2.0D0*CA(3)*PI
+        IF(I.GE.IOTP.AND.TCONV.GT.1.0D-15) THEN
+          IOTP=I+1
+          RETURN
+        ENDIF
+      ENDIF
+      IF(I.EQ.1) GO TO 2
+C  ****  RENORMALIZATION.
+      IF(RLN.GT.0.0D0) THEN
+      FACT=DEXP(-RLN)
+      DO 1 J=1,I
+      P(J)=P(J)*FACT
+      Q(J)=Q(J)*FACT
+    1 CONTINUE
+      ENDIF
+    2 CONTINUE
+      RETURN
+      END
+C  **************************************************************
+C                       SUBROUTINE DIR
+C  **************************************************************
+      SUBROUTINE DIR(E,AK,EPS)
+C
+C      THIS SUBROUTINE SOLVES THE RADIAL DIRAC EQUATION FOR A
+C   CENTRAL FIELD V(R) SUCH THAT
+C              R*V(R) = RV0+RV1*R+RV2*R**2+RV3*R**3
+C      GIVEN THE BOUNDARY CONDITIONS (I.E. THE VALUE OF THE
+C   LARGE AND SMALL RADIAL FUNCTIONS) AT RA, THE SOLUTION IN
+C   THE INTERVAL BETWEEN RA AND RB IS GENERATED BY USING A
+C   PIECEWISE POWER SERIES EXPANSION FOR A PARTITION OF THE
+C   INTERVAL, SUITABLY CHOSEN TO ALLOW FAST CONVERGENCE OF THE
+C   SERIES.
+C
+C   INPUT ARGUMENTS:
+C      E ..................... PARTICLE KINETIC ENERGY
+C      AK .................... RELATIVISTIC ANGULAR MOMENTUM
+C                              QUANTUM NUMBER
+C
+C   INPUT (COMMON POTEN):
+C      RV0, RV1, RV2, RV3 .... POTENTIAL PARAMETERS
+C
+C   INPUT-OUTPUT (COMMON DINOUT):
+C      RA, RB ................ INTERVAL END POINTS (INPUT)
+C      PI, QI ................ VALUES OF THE LARGE AND SMALL
+C                              RADIAL FUNCTIONS AT RA (INPUT)
+C      PF, QF ................ VALUES OF THE LARGE AND SMALL
+C                              RADIAL FUNCTIONS AT RB (OUTPUT)
+C      RLN ................... DLOG OF THE RE-NORMALIZING FACTOR
+C      EPS ................... ESTIMATE OF THE GLOBAL ERROR IN
+C                              PF AND QF
+C      NSTEP ................. NUMBER OF STEPS
+C      NCHS .................. NUMBER OF ZEROS OF P(R) IN (RA,RB)
+C
+      IMPLICIT DOUBLE PRECISION (A-H,O-Z), INTEGER*4 (I-N)
+      COMMON/POTEN/RV0,RV1,RV2,RV3
+      COMMON/DINOUT/PI,QI,PF,QF,RA,RB,RLN,NSTEP,NCHS
+      COMMON/DSAVE/P0,Q0,P1,Q1,CA(60),CB(60),R0,R1,NSUM
+      NCHS=0
+      RLN=0.0D0
+C
+      H=RB-RA
+      IF(H.LT.0.0D0) THEN
+      DIRECT=-1.0D0
+      ELSE
+      DIRECT=1.0D0
+      ENDIF
+      K=-2
+      NSTEP=0
+C
+      R1=RA
+      P1=PI
+      Q1=QI
+    1 R0=R1
+      P0=P1
+      Q0=Q1
+    2 IOUT=0
+      R1=R0+H
+      IF(DIRECT*(RB-R1).LT.DIRECT*1.0D-1*H) THEN
+      R1=RB
+      H=RB-R0
+      IOUT=1
+      ENDIF
+      CALL DIR0(E,AK,EPS)
+C
+      K=K+1
+      IF(NSUM.GT.15) GO TO 3
+      IF(K.LT.0) GO TO 4
+      H=H+H
+      K=0
+      GO TO 4
+    3 IF(NSUM.LT.60) GO TO 4
+      H=0.5D0*H
+      K=-4
+      GO TO 2
+    4 NSTEP=NSTEP+1
+      TST=DABS(P1)
+      IF(TST.GT.1.0D2) THEN
+C  ****  RENORMALIZATION.
+      RLN=RLN+DLOG(TST)
+      P1=P1/TST
+      Q1=Q1/TST
+      ENDIF
+      IF(P0*P1.LT.0.0D0.AND.R0.GT.0.0D0) NCHS=NCHS+1
+      IF(IOUT.EQ.0) GO TO 1
+C  ****  OUTPUT.
+      PF=P1
+      QF=Q1
+      RETURN
+      END
+C  **************************************************************
+C                       SUBROUTINE DIR0
+C  **************************************************************
+      SUBROUTINE DIR0(E,AK,EPS)
+C
+      IMPLICIT DOUBLE PRECISION (A-H,O-Z), INTEGER*4 (I-N)
+C  ****  SPEED OF LIGHT AND OVERFLOW LEVEL.
+      PARAMETER (SL=137.03599976D0)  ! Speed of light (1/alpha)
+      PARAMETER (OVER=1.0D15)
+      COMMON/POTEN/RV0,RV1,RV2,RV3
+      COMMON/DSAVE/P0,Q0,P1,Q1,CA(60),CB(60),R0,R1,NSUM
+C
+      ISIG=1
+      IF(AK.GT.0.0D0) ISIG=-1
+      H=R1-R0
+      H2=H*H
+      RVE=RV1-E
+C
+      IF(R0.GT.1.0D-10) GO TO 7
+C
+C  **** FIRST INTERVAL. (147-164)
+C
+      U0=RV0/SL
+      U1=RVE*R1/SL
+      U2=RV2*R1**2/SL
+      U3=RV3*R1**3/SL
+      UT=U0+U1+U2+U3
+      UQ=UT-2*SL*R1
+      UH=U1-2*SL*R1
+      IF(DABS(U0).LT.1.0D-10) GO TO 2
+C
+C  ****  U0.NE.0. (155-159)
+      S=DSQRT(AK*AK-U0*U0)
+      DS=S+S
+      CA(1)=1.0D0
+      CB(1)=-(S+AK)/U0
+      CAI=U1*CA(1)
+      CBI=UH*CB(1)
+      CA(2)=(-U0*CAI-(S+1-AK)*CBI)/(DS+1)
+      CB(2)=((S+1+AK)*CAI-U0*CBI)/(DS+1)
+      CAI=U1*CA(2)+U2*CA(1)
+      CBI=UH*CB(2)+U2*CB(1)
+      CA(3)=(-U0*CAI-(S+2-AK)*CBI)/(2*(DS+2))
+      CB(3)=((S+2+AK)*CAI-U0*CBI)/(2*(DS+2))
+      P1=CA(1)+CA(2)+CA(3)
+      PP1=S*CA(1)+(S+1)*CA(2)+(S+2)*CA(3)
+      Q1=CB(1)+CB(2)+CB(3)
+      QP1=S*CB(1)+(S+1)*CB(2)+(S+2)*CB(3)
+C
+      DO 1 I=4,60
+      K=I-1
+      CAI=U1*CA(K)+U2*CA(I-2)+U3*CA(I-3)
+      CBI=UH*CB(K)+U2*CB(I-2)+U3*CB(I-3)
+      CA(I)=(-U0*CAI-(S+K-AK)*CBI)/(K*(DS+K))
+      CB(I)=((S+K+AK)*CAI-U0*CBI)/(K*(DS+K))
+      P1=P1+CA(I)
+      PP1=PP1+(S+K)*CA(I)
+      Q1=Q1+CB(I)
+      QP1=QP1+(S+K)*CB(I)
+C  ****  CHECK OVERFLOW LIMIT.
+      TST=DMAX1(DABS(P1),DABS(Q1),DABS(PP1),DABS(QP1))
+      IF(TST.GT.OVER) THEN
+      NSUM=100
+      RETURN
+      ENDIF
+      T1A=DABS(R1*PP1+H*(AK*P1+UQ*Q1))
+      T1B=DABS(R1*QP1-H*(AK*Q1+UT*P1))
+      T1=DMAX1(T1A,T1B)
+      T2=DMAX1(DABS(CA(I)),DABS(CB(I)))
+      TST=EPS*DMAX1(DABS(P1),DABS(Q1))
+      IF(T1.LT.TST.AND.T2.LT.TST) GO TO 6
+    1 CONTINUE
+      GO TO 6
+C
+C  ****  U0.EQ.0 AND SIG=1. (160,161)
+    2 IF(ISIG.LT.0) GO TO 4
+      S=DABS(AK)
+      DS1=S+S+1
+      CA(1)=1.0D0
+      CB(1)=U1*CA(1)/DS1
+      CA(2)=0.0D0
+      CB(2)=U2*CA(1)/(DS1+1)
+      CA(3)=-UH*CB(1)/2
+      CB(3)=(U1*CA(3)+U3*CA(1))/(DS1+2)
+      CA(4)=-(UH*CB(2)+U2*CB(1))/3
+      CB(4)=(U1*CA(4)+U2*CA(3))/(DS1+3)
+      P1=CA(1)+CA(2)+CA(3)+CA(4)
+      PP1=S*CA(1)+(S+1)*CA(2)+(S+2)*CA(3)+(S+3)*CA(4)
+      Q1=CB(1)+CB(2)+CB(3)+CB(4)
+      QP1=(S+1)*CB(1)+(S+2)*CB(2)+(S+3)*CB(3)
+C
+      DO 3 I=5,60
+      K=I-1
+      CA(I)=-(UH*CB(I-2)+U2*CB(I-3)+U3*CB(I-4))/K
+      CB(I)=(U1*CA(I)+U2*CA(K)+U3*CA(I-2))/(DS1+K)
+      P1=P1+CA(I)
+      PP1=PP1+(S+K)*CA(I)
+      Q1=Q1+CB(I)
+      QP1=QP1+(S+I)*CB(I)
+C  ****  CHECK OVERFLOW LIMIT.
+      TST=DMAX1(DABS(P1),DABS(Q1),DABS(PP1),DABS(QP1))
+      IF(TST.GT.OVER) THEN
+      NSUM=100
+      RETURN
+      ENDIF
+      T1A=DABS(R1*PP1+H*(AK*P1+UQ*Q1))
+      T1B=DABS(R1*QP1-H*(AK*Q1+UT*P1))
+      T1=DMAX1(T1A,T1B)
+      T2=DMAX1(DABS(CA(I)),DABS(CB(I)))
+      TST=EPS*DMAX1(DABS(P1),DABS(Q1))
+      IF(T1.LT.TST.AND.T2.LT.TST) GO TO 6
+    3 CONTINUE
+      GO TO 6
+C
+C  ****  U0.EQ.0 AND SIG=-1. (162,163)
+    4 S=DABS(AK)+1
+      DS1=S+DABS(AK)
+      IF(UH.GT.0.0D0) THEN
+      CB(1)=-1.0D0
+      ELSE
+      CB(1)=1.0D0
+      ENDIF
+      CA(1)=-UH*CB(1)/DS1
+      CB(2)=0.0D0
+      CA(2)=-U2*CB(1)/(DS1+1)
+      CB(3)=U1*CA(1)/2
+      CA(3)=-(UH*CB(3)+U3*CB(1))/(DS1+2)
+      CB(4)=(U1*CA(2)+U2*CA(1))/3
+      CA(4)=-(UH*CB(4)+U2*CB(3))/(DS1+3)
+      P1=CA(1)+CA(2)+CA(3)+CA(4)
+      PP1=S*CA(1)+(S+1)*CA(2)+(S+2)*CA(3)+(S+3)*CA(4)
+      Q1=CB(1)+CB(2)+CB(3)+CB(4)
+      QP1=(S-1)*CB(1)+S*CB(2)+(S+1)*CB(3)
+C
+      DO 5 I=5,60
+      K=I-1
+      CB(I)=(U1*CA(I-2)+U2*CA(I-3)+U3*CA(I-4))/K
+      CA(I)=-(UH*CB(I)+U2*CB(K)+U3*CB(I-2))/(DS1+K)
+      P1=P1+CA(I)
+      PP1=PP1+(S+K)*CA(I)
+      Q1=Q1+CB(I)
+      QP1=QP1+(S+K-1)*CB(I)
+C  ****  CHECK OVERFLOW LIMIT.
+      TST=DMAX1(DABS(P1),DABS(Q1),DABS(PP1),DABS(QP1))
+      IF(TST.GT.OVER) THEN
+      NSUM=100
+      RETURN
+      ENDIF
+      T1A=DABS(R1*PP1+H*(AK*P1+UQ*Q1))
+      T1B=DABS(R1*QP1-H*(AK*Q1+UT*P1))
+      T1=DMAX1(T1A,T1B)
+      T2=DMAX1(DABS(CA(I)),DABS(CB(I)))
+      TST=EPS*DMAX1(DABS(P1),DABS(Q1))
+      IF(T1.LT.TST.AND.T2.LT.TST) GO TO 6
+    5 CONTINUE
+C  ****  RENORMALIZATION. (164)
+    6 NSUM=K+1
+      Q1=Q1/DABS(P1)
+      P1=P1/DABS(P1)
+      RETURN
+C
+C  **** MIDDLE REGION. (148-152)
+C
+    7 CONTINUE
+      RHO=H/R0
+      U0=(RV0+R0*(RVE+R0*(RV2+R0*RV3)))/SL
+      U1=(RVE+R0*(2*RV2+R0*3*RV3))*H/SL
+      U2=(RV2+R0*3*RV3)*H2/SL
+      U3=RV3*H*H2/SL
+      UB=U0-2*SL*R0
+      UH=U1-2*SL*H
+      UT=U0+U1+U2+U3
+      UQ=UT-2*SL*R1
+C
+      CA(1)=P0
+      CB(1)=Q0
+      CA(2)=-RHO*(AK*CA(1)+UB*CB(1))
+      CB(2)=RHO*(AK*CB(1)+U0*CA(1))
+      CA(3)=-RHO*((AK+1)*CA(2)+UB*CB(2)+UH*CB(1))/2
+      CB(3)=RHO*((AK-1)*CB(2)+U0*CA(2)+U1*CA(1))/2
+      CA(4)=-RHO*((AK+2)*CA(3)+UB*CB(3)+UH*CB(2)+U2*CB(1))/3
+      CB(4)=RHO*((AK-2)*CB(3)+U0*CA(3)+U1*CA(2)+U2*CA(1))/3
+C
+      P1=CA(1)+CA(2)+CA(3)+CA(4)
+      PP1=CA(2)+2*CA(3)+3*CA(4)
+      Q1=CB(1)+CB(2)+CB(3)+CB(4)
+      QP1=CB(2)+2*CB(3)+3*CB(4)
+C
+      DO 9 I=5,60
+      K=I-1
+      CA(I)=-RHO*((AK+K-1)*CA(K)+UB*CB(K)+UH*CB(I-2)+U2*CB(I-3)
+     1     +U3*CB(I-4))/K
+      CB(I)=RHO*((AK-K+1)*CB(K)+U0*CA(K)+U1*CA(I-2)+U2*CA(I-3)
+     1     +U3*CA(I-4))/K
+      P1=P1+CA(I)
+      PP1=PP1+K*CA(I)
+      Q1=Q1+CB(I)
+      QP1=QP1+K*CB(I)
+C  ****  CHECK OVERFLOW LIMIT.
+      TST=DMAX1(DABS(P1),DABS(Q1),DABS(PP1),DABS(QP1))
+      IF(TST.GT.OVER) THEN
+      NSUM=100
+      RETURN
+      ENDIF
+      T1A=DABS(R1*PP1+H*(AK*P1+UQ*Q1))
+      T1B=DABS(R1*QP1-H*(AK*Q1+UT*P1))
+      T1=DMAX1(T1A,T1B)
+      T2=DMAX1(DABS(CA(I)),DABS(CB(I)))
+      TST=EPS*DMAX1(DABS(P1),DABS(Q1))
+      IF(T1.LT.TST.AND.T2.LT.TST) GO TO 10
+    9 CONTINUE
+C
+   10 NSUM=K+1
+      RETURN
+      END
+C  **************************************************************
+C                       SUBROUTINE SPLINE
+C  **************************************************************
+      SUBROUTINE SPLINE(X,Y,A,B,C,D,S1,SN,N)
+C
+C      CUBIC SPLINE INTERPOLATION BETWEEN TABULATED DATA.
+C   INPUT:
+C     X(I) (I=1, ...,N) ........ GRID POINTS.
+C                    (THE X VALUES MUST BE IN INCREASING ORDER).
+C     Y(I) (I=1, ...,N) ........ CORRESPONDING FUNCTION VALUES.
+C     S1,SN ..... SECOND DERIVATIVES AT X(1) AND X(N).
+C            (THE NATURAL SPLINE CORRESPONDS TO TAKING S1=SN=0).
+C     N ........................ NUMBER OF GRID POINTS.
+C      THE INTERPOLATING POLYNOMIAL IN THE I-TH INTERVAL, FROM
+C   X(I) TO X(I+1), IS
+C            PI(X) = A(I)+X*(B(I)+X*(C(I)+X*D(I)))
+C   OUTPUT:
+C     A(I),B(I),C(I),D(I) ...... SPLINE COEFFICIENTS.
+C
+C      REF.: M.J. MARON, 'NUMERICAL ANALYSIS: A PRACTICAL
+C            APPROACH', MACMILLAN PUBL. CO., NEW YORK 1982.
+C
+      IMPLICIT DOUBLE PRECISION (A-H,O-Z), INTEGER*4 (I-N)
+      DIMENSION X(N),Y(N),A(N),B(N),C(N),D(N)
+      IF(N.LT.4) THEN
+      WRITE(6,10) N
+   10 FORMAT(5X,'SPLINE INTERPOLATION CANNOT BE PERFORMED WITH',
+     1I4,' POINTS. STOP.')
+      STOP
+      ENDIF
+      N1=N-1
+      N2=N-2
+C  ****  AUXILIARY ARRAYS H(=A) AND DELTA(=D).
+      DO 1 I=1,N1
+      IF(X(I+1)-X(I).LT.1.0D-13) THEN
+      WRITE(6,11)
+   11 FORMAT(5X,'SPLINE X VALUES NOT IN INCREASING ORDER. STOP.')
+      STOP
+      ENDIF
+      A(I)=X(I+1)-X(I)
+    1 D(I)=(Y(I+1)-Y(I))/A(I)
+C  ****  SYMMETRIC COEFFICIENT MATRIX (AUGMENTED).
+      DO 2 I=1,N2
+      B(I)=2.0D0*(A(I)+A(I+1))
+      K=N1-I+1
+    2 D(K)=6.0D0*(D(K)-D(K-1))
+      D(2)=D(2)-A(1)*S1
+      D(N1)=D(N1)-A(N1)*SN
+C  ****  GAUSS SOLUTION OF THE TRIDIAGONAL SYSTEM.
+      DO 3 I=2,N2
+      R=A(I)/B(I-1)
+      B(I)=B(I)-R*A(I)
+    3 D(I+1)=D(I+1)-R*D(I)
+C  ****  THE SIGMA COEFFICIENTS ARE STORED IN ARRAY D.
+      D(N1)=D(N1)/B(N2)
+      DO 4 I=2,N2
+      K=N1-I+1
+    4 D(K)=(D(K)-A(K)*D(K+1))/B(K-1)
+      D(N)=SN
+C  ****  SPLINE COEFFICIENTS.
+      SI1=S1
+      DO 5 I=1,N1
+      SI=SI1
+      SI1=D(I+1)
+      H=A(I)
+      HI=1.0D0/H
+      A(I)=(HI/6.0D0)*(SI*X(I+1)**3-SI1*X(I)**3)
+     1    +HI*(Y(I)*X(I+1)-Y(I+1)*X(I))
+     2    +(H/6.0D0)*(SI1*X(I)-SI*X(I+1))
+      B(I)=(HI/2.0D0)*(SI1*X(I)**2-SI*X(I+1)**2)
+     1    +HI*(Y(I+1)-Y(I))+(H/6.0D0)*(SI-SI1)
+      C(I)=(HI/2.0D0)*(SI*X(I+1)-SI1*X(I))
+    5 D(I)=(HI/6.0D0)*(SI1-SI)
+      RETURN
+      END
+C  **************************************************************
+C                       SUBROUTINE FINDI
+C  **************************************************************
+      SUBROUTINE FINDI(X,XC,N,I)
+C
+C      FINDS THE INTERVAL (X(I),X(I+1)) CONTAINING THE VALUE XC.
+C   INPUT:
+C     X(I) (I=1, ...,N) ........ GRID POINTS.
+C                    (THE X VALUES MUST BE IN INCREASING ORDER).
+C     XC ....................... POINT TO BE LOCATED.
+C     N ........................ NUMBER OF GRID POINTS.
+C   OUTPUT:
+C     I ........................ INTERVAL INDEX.
+C
+      IMPLICIT DOUBLE PRECISION (A-H,O-Z), INTEGER*4 (I-N)
+      DIMENSION X(N)
+      IF(XC.GT.X(N)) THEN
+      I=N-1
+      RETURN
+      ENDIF
+      IF(XC.LT.X(1)) THEN
+      I=1
+      RETURN
+      ENDIF
+      I=1
+      I1=N
+    1 IT=(I+I1)/2
+      IF(XC.GT.X(IT)) I=IT
+      IF(XC.LE.X(IT)) I1=IT
+      IF(I1-I.GT.1) GO TO 1
+      RETURN
+      END
+C  **************************************************************
+C                       SUBROUTINE DCOUL
+C  **************************************************************
+      SUBROUTINE DCOUL(Z,E,K,R,FU,FL,GU,GL,ERR)
+C
+C     THIS SUBROUTINE COMPUTES RADIAL DIRAC-COULOMB WAVE FUNC-
+C  TIONS FOR FREE STATES.
+C
+C  **** ALL QUANTITIES IN ATOMIC UNITS.
+C
+C  INPUT ARGUMENTS:
+C     Z ........ FIELD STRENGTH, I.E. VALUE OF R*V(R) (ASSUMED
+C                CONSTANT).
+C     E ........ PARTICLE KINETIC ENERGY (POSITIVE).
+C     K ........ ANGULAR MOMENTUM QUANTUM NUMBER KAPPA (.NE.0).
+C     R ........ RADIAL DISTANCE (POSITIVE).
+C
+C  OUTPUT ARGUMENTS:
+C     FU, FL ... UPPER AND LOWER COMPONENTS OF THE REGULAR RADIAL
+C                COULOMB FUNCTION.
+C     GU, GL ... UPPER AND LOWER COMPONENTS OF THE IRREGULAR RA-
+C                DIAL COULOMB FUNCTION.
+C     ERR ...... ACCURACY OF THE COMPUTED FUNCTIONS (RELATIVE UN-
+C                CERTAINTY).
+C  OUTPUT THROUGH COMMON/OCOUL/:
+C     WAVNUM ... WAVE NUMBER.
+C     ETA ...... SOMMERFELD'S PARAMETER.
+C     DELTA .... COULOMB PHASE SHIFT (MODULUS 2*PI).
+C
+C     RADIAL FUNCTIONS ARE NORMALIZED SO THAT, FOR LARGE R, THE
+C  UPPER COMPONENT OSCILLATES WITH UNIT AMPLITUDE.
+C
+C     OTHER SUBPROGRAMS REQUIRED: SUBROUTINES FCOUL AND SUM2F0,
+C                                 AND FUNCTION CLGAM.
+C
+      IMPLICIT DOUBLE PRECISION (A-B,D-H,O-Z), COMPLEX*16 (C),
+     1  INTEGER*4 (I-N)
+      PARAMETER (SL=137.03599976D0)  ! Speed of light (1/alpha)
+      PARAMETER (SL2=SL*SL,TSL2=SL2+SL2,ALPHA=1.0D0/SL)
+      PARAMETER (PI=3.1415926535897933D0,PIH=0.5D0*PI,TPI=PI+PI)
+      COMMON/OCOUL/WAVNUM,ETA,DELTA
+C
+      IF(DABS(Z).GT.0.00001D0) THEN
+        ZETA=Z*ALPHA
+        ICAL=0
+      ELSE
+        ZETA=0.0D0
+        ICAL=1
+      ENDIF
+      RLAMBS=K*K-ZETA*ZETA
+      RLAMB=DSQRT(RLAMBS)
+      PC=DSQRT(E*(E+TSL2))
+      WAVNUM=PC/SL
+      X=WAVNUM*R
+C
+      IF(E.LT.0.0001D0.OR.K.EQ.0) THEN
+        FU=0.0D0
+        FL=0.0D0
+        GU=1.0D35
+        GL=-1.0D35
+        ERR=1.0D0
+        DELTA=0.0D0
+        IF(E.LT.0.0001D0) WRITE(6,2101)
+ 2101   FORMAT(1X,'*** ERROR IN DCOUL: E IS TOO SMALL.')
+        IF(K.EQ.0) WRITE(6,2102)
+ 2102   FORMAT(1X,'*** ERROR IN DCOUL: K.EQ.0.')
+        RETURN
+      ENDIF
+      IF(ICAL.EQ.1) GO TO 1
+C
+C  ****  PARAMETERS.
+C
+      RLAMB1=RLAMB-1.0D0
+      W=E+SL2
+      ETA=ZETA*W/PC
+      RLA=DSQRT(RLAMBS+ETA*ETA)
+      P1=K+RLAMB
+      P2=RLAMB*SL2-K*W
+      RNUR=ZETA*(W+SL2)
+      RNUI=-P1*PC
+      RNU=DATAN2(RNUI,RNUR)
+      RNORM=1.0D0/(DSQRT(RNUR*RNUR+RNUI*RNUI)*RLAMB)
+C
+C  ****  COULOMB PHASE SHIFT.
+C
+      IF(K.GT.0) THEN
+        L=K
+      ELSE
+        L=-K-1
+      ENDIF
+      DELTA0=DELTAC(ETA,RLAMB1)
+      DELTA=RNU-(RLAMB-L-1)*PIH+DELTA0
+      IF(Z.LT.0.0D0.AND.K.LT.0) THEN
+        RNORM=-RNORM
+        DELTA=DELTA-PI
+      ENDIF
+      IF(DELTA.GE.0.0D0) THEN
+        DELTA=DMOD(DELTA,TPI)
+      ELSE
+        DELTA=-DMOD(-DELTA,TPI)
+      ENDIF
+C
+C  ****  COULOMB FUNCTIONS.
+C
+      CALL FCOUL(ETA,RLAMB1,X,FM1,FPM1,GM1,GPM1,ERR)
+      IF(ERR.GT.1.0D-6) THEN
+        FU=0.0D0
+        FL=0.0D0
+        GU=1.0D35
+        GL=-1.0D35
+        ERR=1.0D0
+        RETURN
+      ENDIF
+      SLA=(RLAMB/X)+(ETA/RLAMB)
+      F=RLAMB*(SLA*FM1-FPM1)/RLA
+      G=RLAMB*(SLA*GM1-GPM1)/RLA
+C
+C  ****  DIRAC-COULOMB WAVE FUNCTIONS.
+C
+      Q2=P1*P2*RNORM
+      Q1=RLA*PC*RNORM
+      P1=P1*Q1
+      Q1=ZETA*Q1
+      P2=ZETA*P2*RNORM
+C
+      FU=P1*F+P2*FM1
+      FL=-Q1*F-Q2*FM1
+      GU=P1*G+P2*GM1
+      GL=-Q1*G-Q2*GM1
+      RETURN
+C
+C  ****  Z=0. SPHERICAL BESSEL FUNCTIONS.
+C
+    1 CONTINUE
+      RLAMB=IABS(K)
+      CALL FCOUL(0.0D0,RLAMB,X,F,FP,G,GP,ERR)
+      DELTA=0.0D0
+      IF(ERR.GE.1.0D-6) THEN
+        FU=0.0D0
+        FL=0.0D0
+        GU=1.0D35
+        GL=-1.0D35
+        ERR=1.0D0
+        RETURN
+      ENDIF
+      FM1=(RLAMB*F/X)+FP
+      GM1=(RLAMB*G/X)+GP
+      FACT=DSQRT(E/(E+TSL2))
+      IF(K.LT.0) THEN
+        FU=FM1
+        FL=-FACT*F
+        GU=GM1
+        GL=-FACT*G
+      ELSE
+        FU=F
+        FL=FACT*FM1
+        GU=G
+        GL=FACT*GM1
+      ENDIF
+      RETURN
+      END
+C  **************************************************************
+C                       SUBROUTINE FCOUL
+C  **************************************************************
+      SUBROUTINE FCOUL(ETA,RLAMB,X,F,FP,G,GP,ERR)
+C
+C     CALCULATION OF COULOMB FUNCTIONS FOR REAL ETA, RLAMB.GT.-1
+C  AND X LARGER THAN, OR OF THE ORDER OF XTP0 (THE TURNING POINT
+C  FOR RLAMB=0). STEED'S CONTINUED FRACTION METHOD IS COMBINED
+C  WITH RECURSION RELATIONS AND AN ASYMPTOTIC EXPANSION. THE
+C  OUTPUT VALUE ERR=1.0D0 INDICATES THAT THE ADOPTED EVALUATION
+C  ALGORITHM IS NOT APPLICABLE (X IS TOO SMALL).
+C
+C  INPUT ARGUMENTS:
+C     ETA ...... SOMMERFELD'S PARAMETER.
+C     RLAMB .... ANGULAR MOMENTUM.
+C     X ........ VARIABLE (=WAVE NUMBER TIMES RADIAL DISTANCE).
+C
+C  OUTPUT ARGUMENTS:
+C     F, FP .... REGULAR FUNCTION AND ITS DERIVATIVE.
+C     G, GP .... IRREGULAR FUNCTION AND ITS DERIVATIVE.
+C     ERR ...... RELATIVE NUMERICAL UNCERTAINTY. A VALUE OF THE
+C                ORDER OF 10**(-N) MEANS THAT THE CALCULATED
+C                FUNCTIONS ARE ACCURATE TO N DECIMAL FIGURES.
+C                THE MAXIMUM ACCURACY ATTAINABLE WITH DOUBLE
+C                PRECISION ARITHMETIC IS ABOUT 1.0D-15.
+C
+C     OTHER SUBPROGRAMS REQUIRED: SUBROUTINE SUM2F0 AND
+C                                 FUNCTIONS DELTAC AND CLGAM.
+C
+      IMPLICIT DOUBLE PRECISION (A-B,D-H,O-Z), COMPLEX*16 (C),
+     1  INTEGER*4 (I-N)
+      PARAMETER (PI=3.1415926535897932D0,PIH=0.5D0*PI,TPI=PI+PI,
+     1  EPS=1.0D-16,TOP=1.0D5,NTERM=1000)
+C
+      IF(RLAMB.LT.-0.999D0) THEN
+        WRITE(6,'(1X,''*** ERROR IN FCOUL: RLAMB.LT.-0.999'')')
+        STOP
+      ENDIF
+      IF(X.LT.EPS) GO TO 10
+C
+C  ****  NUMERICAL CONSTANTS.
+C
+      CI=DCMPLX(0.0D0,1.0D0)
+      CI2=2.0D0*CI
+      CIETA=CI*ETA
+      X2=X*X
+      ETA2=ETA*ETA
+C
+C  ****  TURNING POINT (XTP). (44)
+C
+      IF(RLAMB.GE.0.0D0) THEN
+        XTP=ETA+DSQRT(ETA2+RLAMB*(RLAMB+1.0D0))
+      ELSE
+        XTP=EPS
+      ENDIF
+      ERRS=10.0D0
+      IF(X.LT.XTP) GO TO 1
+C
+C  ************  ASYMPTOTIC EXPANSION. (71-75)
+C
+C  ****  COULOMB PHASE-SHIFT.
+      DELTA=DELTAC(ETA,RLAMB)
+C
+      CPA=CIETA-RLAMB
+      CPB=CIETA+RLAMB+1.0D0
+      CPZ=CI2*X
+      CALL SUM2F0(CPA,CPB,CPZ,C2F0,ERR1)
+      CQA=CPA+1.0D0
+      CQB=CPB+1.0D0
+      CALL SUM2F0(CQA,CQB,CPZ,C2F0P,ERR2)
+      C2F0P=CI*C2F0P*CPA*CPB/(2.0D0*X2)
+C  ****  FUNCTIONS.
+      THETA=X-ETA*DLOG(2.0D0*X)-RLAMB*PIH+DELTA
+      IF(THETA.GT.1.0D4) THETA=DMOD(THETA,TPI)
+      CEITH=CDEXP(CI*THETA)
+      CGIF=C2F0*CEITH
+      G=CGIF
+      F=-CI*CGIF
+C  ****  DERIVATIVES.
+      CGIFP=(C2F0P+CI*(1.0D0-ETA/X)*C2F0)*CEITH
+      GP=CGIFP
+      FP=-CI*CGIFP
+C  ****  GLOBAL UNCERTAINTY. THE WRONSKIAN MAY DIFFER FROM 1 DUE
+C        TO TRUNCATION AND ROUNDOFF ERRORS.
+      ERR=DMAX1(ERR1,ERR2,DABS(G*FP-F*GP-1.0D0))
+      IF(ERR.LE.EPS) RETURN
+      ERRS=ERR
+C
+C  ************  STEED'S CONTINUED FRACTION METHOD.
+C
+    1 CONTINUE
+      CIETA2=CIETA+CIETA
+      ETAX=ETA*X
+C
+C  ****  CONTINUED FRACTION FOR F. (60-70)
+C
+      INULL=0
+      RLAMBN=RLAMB+1.0D0
+      A1=-(RLAMBN+1.0D0)*(RLAMBN**2+ETA2)*X/RLAMBN
+      B0=(RLAMBN/X)+(ETA/RLAMBN)
+      B1=(2.0D0*RLAMBN+1.0D0)*(RLAMBN*(RLAMBN+1.0D0)+ETAX)
+      FA3=B0
+      FA2=B0*B1+A1
+      FB3=1.0D0
+      FB2=B1
+      RF=FA3
+C
+      DO 2 N=2,NTERM
+      RFO=RF
+      DAF=DABS(RF)
+      RLAMBN=RLAMB+N
+      AN=-(RLAMBN**2-1.0D0)*(RLAMBN**2+ETA2)*X2
+      BN=(2.0D0*RLAMBN+1.0D0)*(RLAMBN*(RLAMBN+1.0D0)+ETAX)
+      FA1=FA2*BN+FA3*AN
+      FB1=FB2*BN+FB3*AN
+      TST=DABS(FB1)
+C
+      IF(TST.LT.1.0D-25) THEN
+        IF(INULL.GT.0) STOP
+        INULL=1
+        FA3=FA2
+        FA2=FA1
+        FB3=FB2
+        FB2=FB1
+        RF=RFO
+      ELSE
+        FA3=FA2/TST
+        FA2=FA1/TST
+        FB3=FB2/TST
+        FB2=FB1/TST
+        RF=FA2/FB2
+        IF(DABS(RF-RFO).LT.EPS*DAF) GO TO 3
+      ENDIF
+    2 CONTINUE
+    3 CONTINUE
+      IF(DAF.GT.1.0D-25) THEN
+        ERRF=DABS(RF-RFO)/DAF
+      ELSE
+        ERRF=EPS
+      ENDIF
+      IF(ERRF.GT.ERRS) THEN
+        ERR=ERRS
+        IF(ERR.GT.1.0D-6) GO TO 10
+        RETURN
+      ENDIF
+C
+C  ****  DOWNWARD RECURSION FOR F AND FP. ONLY IF RLAMB.GT.1 AND
+C        X.LT.XTP. (48,49)
+C
+      RLAMB0=RLAMB
+      IF(X.GE.XTP.OR.RLAMB0.LT.1.0D0) THEN
+        ISHIFT=0
+        XTPC=XTP
+        RFM=0.0D0
+      ELSE
+        FT=1.0D0
+        FTP=RF
+        IS0=RLAMB0+1.0D-6
+        TST=X*(X-2.0D0*ETA)
+        RL1T=0.0D0
+        DO 4 I=1,IS0
+        ETARL0=ETA/RLAMB0
+        RL=DSQRT(1.0D0+ETARL0**2)
+        SL=(RLAMB0/X)+ETARL0
+        RLAMB0=RLAMB0-1.0D0
+        FTO=FT
+        FT=(SL*FT+FTP)/RL
+        FTP=SL*FT-RL*FTO
+        IF(FT.GT.1.0D10) THEN
+          FTP=FTP/FT
+          FT=1.0D0
+        ENDIF
+        RL1T=RLAMB0*(RLAMB0+1.0D0)
+        IF(TST.GT.RL1T) THEN
+          ISHIFT=I
+          GO TO 5
+        ENDIF
+    4   CONTINUE
+        ISHIFT=IS0
+    5   CONTINUE
+        XTPC=ETA+DSQRT(ETA2+RL1T)
+        RFM=FTP/FT
+      ENDIF
+C
+C  ****  CONTINUED FRACTION FOR P+CI*Q WITH RLAMB0. (76-79)
+C
+      INULL=0
+      CAN=CIETA-ETA2-RLAMB0*(RLAMB0+1.0D0)
+      CB0=X-ETA
+      CBN=2.0D0*(X-ETA+CI)
+      CFA3=CB0
+      CFA2=CB0*CBN+CAN
+      CFB3=1.0D0
+      CFB2=CBN
+      CPIQ=CFA3
+C
+      DO 6 N=2,NTERM
+      CPIQO=CPIQ
+      DAPIQ=CDABS(CPIQ)
+      CAN=CAN+CIETA2+(N+N-2)
+      CBN=CBN+CI2
+      CFA1=CFA2*CBN+CFA3*CAN
+      CFB1=CFB2*CBN+CFB3*CAN
+      TST=CDABS(CFB1)
+C
+      IF(TST.LT.1.0D-25) THEN
+        IF(INULL.GT.0) STOP
+        INULL=1
+        CFA3=CFA2
+        CFA2=CFA1
+        CFB3=CFB2
+        CFB2=CFB1
+        CPIQ=CPIQO
+      ELSE
+        CFA3=CFA2/TST
+        CFA2=CFA1/TST
+        CFB3=CFB2/TST
+        CFB2=CFB1/TST
+        CPIQ=CFA2/CFB2
+        IF(CDABS(CPIQ-CPIQO).LT.EPS*DAPIQ) GO TO 7
+      ENDIF
+    6 CONTINUE
+    7 CONTINUE
+      IF(DAPIQ.GT.1.0D-25) THEN
+        ERRPIQ=CDABS(CPIQ-CPIQO)/DAPIQ
+      ELSE
+        ERRPIQ=EPS
+      ENDIF
+      IF(ERRPIQ.GT.ERRS) THEN
+        ERR=ERRS
+        IF(ERR.GT.1.0D-6) GO TO 10
+        RETURN
+      ENDIF
+      CPIQ=CI*CPIQ/X
+C
+      RP=CPIQ
+      RQ=-CI*CPIQ
+      IF(RQ.LE.1.0D-25) GO TO 10
+      ERR=DMAX1(ERRF,ERRPIQ)
+C
+C  ****  INVERTING STEED'S TRANSFORMATION. (57,58)
+C
+      IF(ISHIFT.LT.1) THEN
+        RFP=RF-RP
+        F=DSQRT(RQ/(RFP**2+RQ**2))
+        IF(FB2.LT.0.0D0) F=-F
+        FP=RF*F
+        G=RFP*F/RQ
+        GP=(RP*RFP-RQ**2)*F/RQ
+        IF(X.LT.XTP.AND.G.GT.TOP*F) GO TO 10
+      ELSE
+        RFP=RFM-RP
+        FM=DSQRT(RQ/(RFP**2+RQ**2))
+        G=RFP*FM/RQ
+        GP=(RP*RFP-RQ**2)*FM/RQ
+        IF(X.LT.XTPC.AND.G.GT.TOP*FM) GO TO 10
+C  ****  UPWARD RECURSION FOR G AND GP (IF ISHIFT.GT.0). (50,51)
+        DO 8 I=1,ISHIFT
+        RLAMB0=RLAMB0+1.0D0
+        ETARL0=ETA/RLAMB0
+        RL=DSQRT(1.0D0+ETARL0**2)
+        SL=(RLAMB0/X)+ETARL0
+        GO=G
+        G=(SL*GO-GP)/RL
+        GP=RL*GO-SL*G
+        IF(G.GT.1.0D35) GO TO 10
+    8   CONTINUE
+    9   W=RF*G-GP
+        F=1.0D0/W
+        FP=RF/W
+      ENDIF
+C  ****  THE WRONSKIAN MAY DIFFER FROM 1 DUE TO ROUNDOFF ERRORS.
+      ERR=DMAX1(ERR,DABS(FP*G-F*GP-1.0D0))
+      IF(ERR.LT.1.0D-6) RETURN
+C
+   10 F=0.0D0
+      FP=0.0D0
+      G=1.0D35
+      GP=-1.0D35
+      ERR=1.0D0
+      RETURN
+      END
+C  **************************************************************
+C                       SUBROUTINE SUM2F0
+C  **************************************************************
+      SUBROUTINE SUM2F0(CA,CB,CZ,CF,ERR)
+C
+C     SUMMATION OF THE 2F0(CA,CB;CS) HYPERGEOMETRIC ASYMPTOTIC
+C  SERIES. THE POSITIVE AND NEGATIVE CONTRIBUTIONS TO THE REAL
+C  AND IMAGINARY PARTS ARE ADDED SEPARATELY TO OBTAIN AN ESTIMATE
+C  OF ROUNDING ERRORS.
+C
+      IMPLICIT DOUBLE PRECISION (A-B,D-H,O-Z), COMPLEX*16 (C),
+     1  INTEGER*4 (I-N)
+      PARAMETER (EPS=1.0D-16,ACCUR=0.5D-15,NTERM=75)
+      RRP=1.0D0
+      RRN=0.0D0
+      RIP=0.0D0
+      RIN=0.0D0
+      CDF=1.0D0
+      ERR2=0.0D0
+      ERR3=1.0D0
+      AR=0.0D0
+      AF=0.0D0
+      DO 1 I=1,NTERM
+      J=I-1
+      CDF=CDF*(CA+J)*(CB+J)/(I*CZ)
+      ERR1=ERR2
+      ERR2=ERR3
+      ERR3=CDABS(CDF)
+      IF(ERR1.GT.ERR2.AND.ERR2.LT.ERR3) GO TO 2
+      AR=CDF
+      IF(AR.GT.0.0D0) THEN
+        RRP=RRP+AR
+      ELSE
+        RRN=RRN+AR
+      ENDIF
+      AI=DCMPLX(0.0D0,-1.0D0)*CDF
+      IF(AI.GT.0.0D0) THEN
+        RIP=RIP+AI
+      ELSE
+        RIN=RIN+AI
+      ENDIF
+      CF=DCMPLX(RRP+RRN,RIP+RIN)
+      AF=CDABS(CF)
+      IF(AF.GT.1.0D25) THEN
+        CF=0.0D0
+        ERR=1.0D0
+        RETURN
+      ENDIF
+      IF(ERR3.LT.1.0D-25*AF.OR.ERR3.LT.EPS) THEN
+         ERR=EPS
+         RETURN
+      ENDIF
+    1 CONTINUE
+C  ****  ROUNDOFF ERROR.
+    2 CONTINUE
+      TR=DABS(RRP+RRN)
+      IF(TR.GT.1.0D-25) THEN
+        ERRR=(RRP-RRN)*ACCUR/TR
+      ELSE
+        ERRR=1.0D0
+      ENDIF
+      TI=DABS(RIP+RIN)
+      IF(TI.GT.1.0D-25) THEN
+        ERRI=(RIP-RIN)*ACCUR/TI
+      ELSE
+        ERRI=1.0D0
+      ENDIF
+C  ****  ... AND TRUNCATION ERROR.
+      IF(AR.GT.1.0D-25) THEN
+      ERR=DMAX1(ERRR,ERRI)+ERR2/AF
+      ELSE
+      ERR=DMAX1(ERRR,ERRI)
+      ENDIF
+      RETURN
+      END
+C  **************************************************************
+C                         FUNCTION DELTAC
+C  **************************************************************
+      FUNCTION DELTAC(ETA,RLAMB)
+C
+C     CALCULATION OF COULOMB PHASE SHIFT (MODULUS 2*PI). (47)
+C
+      IMPLICIT DOUBLE PRECISION (A-B,D-H,O-Z), COMPLEX*16 (C),
+     1  INTEGER*4 (I-N)
+      PARAMETER (PI=3.1415926535897932D0,TPI=PI+PI)
+      CI=DCMPLX(0.0D0,1.0D0)
+C  ****  COULOMB PHASE-SHIFT.
+      DELTAC=-CI*CLGAM(RLAMB+1.0D0+CI*ETA)
+      IF(DELTAC.GE.0.0D0) THEN
+        DELTAC=DMOD(DELTAC,TPI)
+      ELSE
+        DELTAC=-DMOD(-DELTAC,TPI)
+      ENDIF
+      RETURN
+      END
+C  **************************************************************
+C                       FUNCTION CLGAM
+C  **************************************************************
+      FUNCTION CLGAM(CZ)
+C
+C     THIS FUNCTION GIVES LOG(GAMMA(CZ)) FOR COMPLEX ARGUMENTS.
+C
+C   REF.: M. ABRAMOWITZ AND I.A. STEGUN, 'HANDBOOK OF MATHEMATI-
+C         CAL FUNCTIONS'. DOVER, NEW YORK (1974). PP 255-257.
+C
+      IMPLICIT DOUBLE PRECISION (A-B,D-H,O-Z), COMPLEX*16 (C),
+     1  INTEGER*4 (I-N)
+      CZA=CZ
+      ICONJ=0
+      AR=CZA
+      CLGAM=36.84136149D0
+      IF(CDABS(CZA).LT.1.0D-16) RETURN
+C
+      AI=CZA*DCMPLX(0.0D0,-1.0D0)
+      IF(AI.GT.0.0D0) THEN
+        ICONJ=0
+      ELSE
+        ICONJ=1
+        CZA=DCONJG(CZA)
+      ENDIF
+C
+      CZFAC=1.0D0
+      CZFL=0.0D0
+    1 CZFAC=CZFAC/CZA
+      IF(CDABS(CZFAC).GT.1.0D8) THEN
+        CZFL=CZFL+CDLOG(CZFAC)
+        CZFAC=1.0D0
+      ENDIF
+      CZA=CZA+1.0D0
+      AR=CZA
+      IF(CDABS(CZA).LT.1.0D-16) RETURN
+      IF(CDABS(CZA).GT.15.0D0.AND.AR.GT.0.0D0) GO TO 2
+      GO TO 1
+C  ****  STIRLING'S EXPANSION OF CDLOG(GAMMA(CZA)).
+    2 CZI2=1.0D0/(CZA*CZA)
+      CZS=(43867.0D0/244188.0D0)*CZI2
+      CZS=(CZS-3617.0D0/122400.0D0)*CZI2
+      CZS=(CZS+1.0D0/156.0D0)*CZI2
+      CZS=(CZS-691.0D0/360360.0D0)*CZI2
+      CZS=(CZS+1.0D0/1188.0D0)*CZI2
+      CZS=(CZS-1.0D0/1680.0D0)*CZI2
+      CZS=(CZS+1.0D0/1260.0D0)*CZI2
+      CZS=(CZS-1.0D0/360.0D0)*CZI2
+      CZS=(CZS+1.0D0/12.0D0)/CZA
+      CLGAM=(CZA-0.5D0)*CDLOG(CZA)-CZA+9.1893853320467274D-1+CZS
+     1     +CZFL+CDLOG(CZFAC)
+      IF(ICONJ.EQ.1) CLGAM=DCONJG(CLGAM)
+      RETURN
+      END
+C  **************************************************************
+C                         FUNCION BESJN
+C  **************************************************************
+      FUNCTION BESJN(JY,N,X)
+C
+C      THIS FUNCTION COMPUTES THE SPHERICAL BESSEL FUNCTIONS OF
+C   THE FIRST KIND AND SPHERICAL BESSEL FUNCTIONS OF THE SECOND
+C   KIND (ALSO KNOWN AS SPHERICAL NEUMANN FUNCTIONS) FOR REAL
+C   POSITIVE ARGUMENTS.
+C
+C      INPUT:
+C         JY ...... KIND: 1(BESSEL) OR 2(NEUMANN).
+C         N ....... ORDER (INTEGER).
+C         X ....... ARGUMENT (REAL AND POSITIVE).
+C
+C   REF.: M. ABRAMOWITZ AND I.A. STEGUN, 'HANDBOOK OF MATHEMATI-
+C         CAL FUNCTIONS'. DOVER, NEW YORK (1974). PP 435-478.
+C
+      IMPLICIT DOUBLE PRECISION (A-H,O-Z), INTEGER*4 (I-N)
+      IF(X.LT.0) THEN
+        WRITE(6,1000)
+ 1000   FORMAT(1X,'*** NEGATIVE ARGUMENT IN FUNCTION BESJN.')
+        STOP
+      ENDIF
+C  ****  ORDER AND PHASE CORRECTION FOR NEUMANN FUNCTIONS.
+C        ABRAMOWITZ AND STEGUN, EQ. 10.1.15.
+      IF(JY.EQ.2) THEN
+        NL=-N-1
+        IPH=2*MOD(IABS(N),2)-1
+      ELSE
+        NL=N
+        IPH=1
+      ENDIF
+C  ****  SELECTION OF CALCULATION MODE.
+      IF(NL.LT.0) GO TO 10
+      IF(X.GT.1.0D0*NL) GO TO 7
+      XI=X*X
+      IF(XI.GT.NL+NL+3.0D0) GO TO 4
+C  ****  POWER SERIES FOR SMALL ARGUMENTS AND POSITIVE ORDERS.
+C        ABRAMOWITZ AND STEGUN, EQ. 10.1.2.
+      F1=1.0D0
+      IP=1
+      IF(NL.NE.0) THEN
+        DO 1 I=1,NL
+        IP=IP+2
+    1   F1=F1*X/IP
+      ENDIF
+      XI=0.5D0*XI
+      BESJN=1.0D0
+      PS=1.0D0
+      DO 2 I=1,500
+      IP=IP+2
+      PS=-PS*XI/(I*IP)
+      BESJN=BESJN+PS
+      IF(DABS(PS).LT.1.0D-18*DABS(BESJN)) GO TO 3
+    2 CONTINUE
+    3 BESJN=IPH*F1*BESJN
+      RETURN
+C  ****  MILLER'S METHOD FOR POSITIVE ORDERS AND INTERMEDIATE
+C        ARGUMENTS. ABRAMOWITZ AND STEGUN, EQ. 10.1.19.
+    4 XI=1.0D0/X
+      F2=0.0D0
+      F3=1.0D-35
+      IP=2*(NL+31)+3
+      DO 5 I=1,31
+      F1=F2
+      F2=F3
+      IP=IP-2
+      F3=IP*XI*F2-F1
+      IF(DABS(F3).GT.1.0D30) THEN
+        F2=F2/F3
+        F3=1.0D0
+      ENDIF
+    5 CONTINUE
+      BESJN=1.0D0
+      F2=F2/F3
+      F3=1.0D0
+      DO 6 I=1,NL
+      F1=F2
+      F2=F3
+      IP=IP-2
+      F3=IP*XI*F2-F1
+      IF(DABS(F3).GT.1.0D30) THEN
+        BESJN=BESJN/F3
+        F2=F2/F3
+        F3=1.0D0
+      ENDIF
+    6 CONTINUE
+      BESJN=IPH*XI*DSIN(X)*BESJN/F3
+      RETURN
+C  ****  RECURRENCE RELATION FOR ARGUMENTS GREATER THAN ORDER.
+C        ABRAMOWITZ AND STEGUN, EQ. 10.1.19.
+    7 XI=1.0D0/X
+      F3=XI*DSIN(X)
+      IF(NL.EQ.0) GO TO 9
+      F2=F3
+      F3=XI*(F2-DCOS(X))
+      IF(NL.EQ.1) GO TO 9
+      IP=1
+      DO 8 I=2,NL
+      F1=F2
+      F2=F3
+      IP=IP+2
+    8 F3=IP*XI*F2-F1
+    9 BESJN=IPH*F3
+      RETURN
+C  ****  RECURRENCE RELATION FOR NEGATIVE ORDERS.
+C        ABRAMOWITZ AND STEGUN, EQ. 10.1.19.
+   10 NL=IABS(NL)
+      IF(X.LT.7.36D-1*(NL+1)*1.0D-35**(1.0D0/(NL+1))) THEN
+        BESJN=-1.0D35
+        RETURN
+      ENDIF
+      XI=1.0D0/X
+      F3=XI*DSIN(X)
+      F2=XI*(F3-DCOS(X))
+      IP=3
+      DO 11 I=1,NL
+      F1=F2
+      F2=F3
+      IP=IP-2
+      F3=IP*XI*F2-F1
+      IF(DABS(F3).GT.1.0D35) THEN
+        BESJN=-1.0D35
+        RETURN
+      ENDIF
+   11 CONTINUE
+      BESJN=IPH*F3
+      RETURN
+      END
diff --git a/docker/elsepa/h2o.in b/docker/elsepa/h2o.in
new file mode 100644
index 0000000..fd20e36
--- /dev/null
+++ b/docker/elsepa/h2o.in
@@ -0,0 +1,11 @@
+Water (vapour)                        name of the molecule
+3                                     number of atoms in a molecule
+8     0.0E+0     0.0E+0     0.0E+0    oxygen, coordinates (cm)
+1  9.5720E-9     0.0E+0     0.0E+0    hydrogen, coordinates (cm)
+1 -2.3999E-9  9.2663E-9     0.0E+0    hydrogen, coordinates (cm)
+1                                     MEXCH
+2  1.457E-24                          MCPOL, mol. polarizab. (cm**3)
+1  2.00  6.20                         MABS, Aabs, Delta (eV)
+-1                                    electron (-1) / positron (+1)
+100                                   kinetic energy (eV)
+200                                   optionally more energies ...
diff --git a/docker/elsepa/hyd.in b/docker/elsepa/hyd.in
new file mode 100644
index 0000000..a9fd334
--- /dev/null
+++ b/docker/elsepa/hyd.in
@@ -0,0 +1,17 @@
+IZ      1          atomic number                               [none]
+MNUCL   3          rho_n (1=P, 2=U, 3=F, 4=Uu)                  [  3]
+NELEC   1          number of bound electrons                    [ IZ]
+MELEC   4          rho_e (1=TFM, 2=TFD, 3=DHFS, 4=DF, 5=file)   [  4]
+MUFFIN  0          0=free atom, 1=muffin-tin model              [  0]
+RMUF    0          muffin-tin radius (cm)                  [measured]
+IELEC  -1          -1=electron, +1=positron                     [ -1]
+MEXCH   1          V_ex (0=none, 1=FM, 2=TF, 3=RT)              [  1]
+MCPOL   2          V_cp (0=none, 1=B, 2=LDA)                    [  2]
+VPOLA   0.667E-24  atomic polarizability (cm**3)           [measured]
+VPOLB  -1          b_pol parameter                          [default]
+MABS    1          W_abs (0=none, 1=LDA)                        [  1]
+VABSA   2.00       absorption-potential strength, Aabs          [2.0]
+VABSD  -1.0        energy gap DELTA (eV)                    [default]
+IHEF    2          high-E factorization (0=no, 1=yes, 2=Born)   [  2]
+EV      1.000E2    kinetic energy (eV)                         [none]
+EV      1.000E3    optionally, more energies
diff --git a/docker/elsepa/minimal.in b/docker/elsepa/minimal.in
new file mode 100644
index 0000000..8a0a69d
--- /dev/null
+++ b/docker/elsepa/minimal.in
@@ -0,0 +1,3 @@
+IZ      80         atomic number                               [none]
+IELEC  -1          -1=electron, +1=positron                     [ -1]
+EV      1000       kinetic energy (eV)                         [none]
diff --git a/docker/elsepa/readme.txt b/docker/elsepa/readme.txt
new file mode 100644
index 0000000..b999c77
--- /dev/null
+++ b/docker/elsepa/readme.txt
@@ -0,0 +1,101 @@
+
+                  ************************************
+                 ***     The code system ELSEPA     ***
+                  ************************************
+
+       Francesc Salvat, Aleksander Jablonski and Cedric J. Powell
+
+                           September 27, 2004
+
+
+   This code system computes scattering amplitudes and cross sections
+for ELastic Scattering of Electrons and Positrons by neutral Atoms (Z=1
+to 103), molecules and positive ions, and projectiles with kinetic
+energies larger than about 10 eV. The calculations are usually performed
+by means of relativistic (Dirac) partial wave analysis for an effective
+local central-interaction potential. When the convergence of the partial
+wave series is too slow, alternative approximate calculation methods are
+applied. Scattering by molecules is described by using an independent-
+atom approximation in which the scattering amplitudes are obtained by
+adding coherently the waves scattered from all the atoms in the
+molecule, and performing an average over random orientations of the
+molecule.
+
+   The distribution package consists of FORTRAN 77 programs (source code
+files) and numerical data files. To ensure portability, all files are in
+text (ASCII) format. The programs conform to ISO Standard FORTRAN 77,
+except for the fact that they use COMPLEX*16 variables and intrinsic
+functions (such as DCMPLX, CDABS, etc.) and END DO statements that are
+available in all compilers which we have used. We also use 'INCLUDE'
+statements to declare the external procedures used by a main program.
+
+
+***  FILES IN THE DISTRIBUTION PACKAGE (213 files):
+
+  'readme.txt' ... the present file.
+  'elsepa.f' ..... calculation of elastic scattering of electrons
+                   and positrons by neutral atoms and positive ions.
+                   Dirac partial wave analysis for real and complex
+                   central potentials; high-energy factorizations.
+  'elscata.f' .... main program for scattering by atoms and ions.
+  'elscatm.f'..... main program for scattering by molecules.
+  'elscata.in', 'minimal.in' ... examples of input data files for
+                   'elscata'.
+  'h2o.in' ....... example of input data file for 'elscatm'.
+  'z_nnn.den' .... DF electron densities of neutral atoms (Z=1-103).
+  'z_nnn.dfs' .... high-energy DF screening functions (Z=1-103).
+                   'nnn' (three digits) is the atomic number Z.
+
+   The programs 'elscata' and 'elscatm' read data from input files,
+whose structure is described in the heading comments of the FORTRAN 77
+source files ('*.f'). Examples of input data files ('*.in') are included
+in the distribution package. The calculated differential cross section
+for the energy x.yyyezz (in eV, E format) is written to an output file
+named 'dcs_xpyyyezz.dat', in a format ready for visualization with a
+plotting program. Several subroutines write partial information (phase
+shifts, imaginary potential, ...) on the standard output unit (=6) as
+the calculation progresses; they may also generate files with the
+extension '.dat' with self-explanatory contents. This does not impair
+the calculation speed and helps the user to get a feeling of the time
+that a planned calculation may take and to track partial results of the
+calculation. Typical running times on a Pentium 4, 2.8 GHz, are between
+a few seconds and about two minutes, depending on the atomic number of
+the target, the adopted potential model and the kinetic energy of the
+projectile.
+
+
+***  OPERATION INSTRUCTIONS (for MS Windows).
+
+1) Create a directory named 'elsepa' and copy there the distribution
+package files (a total of 213 files).
+
+2) Open a command (DOS) window and change directory to set 'elsepa' as
+the current directory.
+
+3) Generate the executable binary files 'elscata.exe' and 'elscatm.exe'
+using your FORTRAN compiler.
+
+   For example, when using the GNU FORTRAN compiler, these executable
+   files are generated by means of the commands
+      'g77 -O -Wall elscata.f -o elscata.exe'
+      'g77 -O -Wall elscatm.f -o elscatm.exe'
+
+   These two programs use the external subroutines and functions
+contained in module 'elsepa.f'; this module has been 'inserted' into the
+source files of the main programs by means of an 'INCLUDE' statement.
+
+   Depending on the selected interaction potential model and the energy
+of the projectile, the codes 'elscata' and 'elscatm' read information
+from the files 'z_nnn.den' and 'z_nnn.dfs'. These files must be placed
+in the same directory as the executable binary file.
+
+4) Create the input data file 'mycase.in' for your problem, and place it
+in directory 'elsepa'. Examples of input data files are provided in the
+distribution package (they have the extension '.in').
+
+5) Execute the code by entering the command
+      'elscata.exe < mycase.in'  or  'elscatm.exe < mycase.in'
+which redirects the standard input unit (=5) to your input data file.
+
+                    -------------------------------
+
diff --git a/docker/elsepa/z_001.den b/docker/elsepa/z_001.den
new file mode 100644
index 0000000..050a25d
--- /dev/null
+++ b/docker/elsepa/z_001.den
@@ -0,0 +1,754 @@
+ #  Hydrogen      -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  7.1799156E-06  3.1849005E-01
+  7.3616759E-06  3.1848996E-01
+  7.5480375E-06  3.1848985E-01
+  7.7391168E-06  3.1848975E-01
+  7.9350333E-06  3.1848963E-01
+  8.1359095E-06  3.1848952E-01
+  8.3418708E-06  3.1848939E-01
+  8.5530461E-06  3.1848926E-01
+  8.7695673E-06  3.1848913E-01
+  8.9915698E-06  3.1848898E-01
+  9.2191922E-06  3.1848883E-01
+  9.4525770E-06  3.1848868E-01
+  9.6918699E-06  3.1848851E-01
+  9.9372205E-06  3.1848834E-01
+  1.0188782E-05  3.1848816E-01
+  1.0446712E-05  3.1848798E-01
+  1.0711172E-05  3.1848778E-01
+  1.0982326E-05  3.1848757E-01
+  1.1260345E-05  3.1848736E-01
+  1.1545401E-05  3.1848714E-01
+  1.1837674E-05  3.1848690E-01
+  1.2137346E-05  3.1848666E-01
+  1.2444604E-05  3.1848640E-01
+  1.2759640E-05  3.1848613E-01
+  1.3082651E-05  3.1848585E-01
+  1.3413840E-05  3.1848556E-01
+  1.3753412E-05  3.1848526E-01
+  1.4101581E-05  3.1848494E-01
+  1.4458564E-05  3.1848461E-01
+  1.4824584E-05  3.1848427E-01
+  1.5199869E-05  3.1848391E-01
+  1.5584655E-05  3.1848354E-01
+  1.5979182E-05  3.1848316E-01
+  1.6383696E-05  3.1848275E-01
+  1.6798451E-05  3.1848234E-01
+  1.7223705E-05  3.1848191E-01
+  1.7659724E-05  3.1848146E-01
+  1.8106781E-05  3.1848100E-01
+  1.8565156E-05  3.1848052E-01
+  1.9035134E-05  3.1848002E-01
+  1.9517010E-05  3.1847951E-01
+  2.0011084E-05  3.1847898E-01
+  2.0517666E-05  3.1847844E-01
+  2.1037073E-05  3.1847788E-01
+  2.1569627E-05  3.1847730E-01
+  2.2115664E-05  3.1847671E-01
+  2.2675523E-05  3.1847610E-01
+  2.3249556E-05  3.1847548E-01
+  2.3838120E-05  3.1847484E-01
+  2.4441583E-05  3.1847419E-01
+  2.5060323E-05  3.1847351E-01
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+  2.8397057E-05  3.1846993E-01
+  2.9115930E-05  3.1846916E-01
+  2.9853001E-05  3.1846838E-01
+  3.0608731E-05  3.1846758E-01
+  3.1383592E-05  3.1846677E-01
+  3.2178069E-05  3.1846594E-01
+  3.2992658E-05  3.1846509E-01
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+  3.4684222E-05  3.1846335E-01
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+  3.6462513E-05  3.1846154E-01
+  3.7385563E-05  3.1846060E-01
+  3.8331979E-05  3.1845965E-01
+  3.9302354E-05  3.1845868E-01
+  4.0297294E-05  3.1845770E-01
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+  2.9846951E+01  3.7848492E-27
+  3.0034358E+01  2.6017699E-27
+  3.0222057E+01  1.7874549E-27
+  3.0410047E+01  1.2272956E-27
+  3.0598325E+01  8.4219577E-28
+  3.0786889E+01  5.7760203E-28
+  3.0975736E+01  3.9591144E-28
+  3.1164865E+01  2.7122079E-28
+  3.1354272E+01  1.8569720E-28
+  3.1543957E+01  1.2707118E-28
+  3.1733917E+01  8.6906036E-29
+  3.1924150E+01  5.9404018E-29
+  3.2114654E+01  4.0583221E-29
+  3.2305426E+01  2.7710464E-29
+  3.2496465E+01  1.8910782E-29
+  3.2687768E+01  1.2898656E-29
+  3.2879335E+01  8.7935565E-30
+  3.3071161E+01  5.9902219E-30
+  3.3263247E+01  4.0837276E-30
+  3.3455589E+01  2.7761104E-30
+  3.3648186E+01  1.8544715E-30
+  3.3841036E+01  1.4787908E-30
diff --git a/docker/elsepa/z_001.dfs b/docker/elsepa/z_001.dfs
new file mode 100644
index 0000000..886df93
--- /dev/null
+++ b/docker/elsepa/z_001.dfs
@@ -0,0 +1,128 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ=  1,  NUMBER OF ELECTRONS =  1,   z_001.den      
+ #  ELECTRONS:   E = 1.0000000E+06 eV
+  0.0000000E+00  4.9998193E-01
+  4.4296032E-07  4.9998207E-01
+  6.9212551E-07  4.9998214E-01
+  9.9666072E-07  4.9998224E-01
+  1.3565660E-06  4.9998235E-01
+  1.7718413E-06  4.9998248E-01
+  2.2424866E-06  4.9998262E-01
+  2.7685020E-06  4.9998279E-01
+  3.3498874E-06  4.9998297E-01
+  3.9866429E-06  4.9998316E-01
+  4.6787684E-06  4.9998338E-01
+  5.4262639E-06  4.9998361E-01
+  6.2291295E-06  4.9998386E-01
+  7.0873652E-06  4.9998413E-01
+  8.0009708E-06  4.9998441E-01
+  8.9699465E-06  4.9998471E-01
+  9.9942923E-06  4.9998503E-01
+  1.1074008E-05  4.9998537E-01
+  1.2209094E-05  4.9998572E-01
+  1.3399550E-05  4.9998609E-01
+  1.4645376E-05  4.9998648E-01
+  1.5946572E-05  4.9998689E-01
+  1.7303138E-05  4.9998731E-01
+  1.8715074E-05  4.9998775E-01
+  2.0182380E-05  4.9998821E-01
+  2.1705056E-05  4.9998868E-01
+  2.3283102E-05  4.9998917E-01
+  2.4916518E-05  4.9998968E-01
+  2.6605304E-05  4.9999021E-01
+  2.8349461E-05  4.9999075E-01
+  3.0148987E-05  4.9999132E-01
+  3.2003883E-05  4.9999189E-01
+  3.3914150E-05  4.9999249E-01
+  3.5879786E-05  4.9999310E-01
+  3.7900793E-05  4.9999373E-01
+  3.9977169E-05  4.9999438E-01
+  4.2108916E-05  4.9999505E-01
+  4.4296032E-05  4.9999573E-01
+  6.9212550E-05  5.0000350E-01
+  9.9666073E-05  5.0001301E-01
+  1.3565660E-04  5.0002424E-01
+  1.7718413E-04  5.0003721E-01
+  2.2424866E-04  5.0005190E-01
+  2.7685020E-04  5.0006832E-01
+  3.3498874E-04  5.0008647E-01
+  3.9866429E-04  5.0010636E-01
+  4.6787684E-04  5.0012797E-01
+  5.4262639E-04  5.0015130E-01
+  6.2291295E-04  5.0017637E-01
+  7.0873652E-04  5.0020317E-01
+  8.0009708E-04  5.0023169E-01
+  8.9699465E-04  5.0026194E-01
+  9.9942923E-04  5.0029391E-01
+  1.1074008E-03  5.0032761E-01
+  1.2209094E-03  5.0036304E-01
+  1.3399550E-03  5.0040019E-01
+  1.4645376E-03  5.0043907E-01
+  1.5946572E-03  5.0047967E-01
+  1.7303138E-03  5.0052200E-01
+  1.8715074E-03  5.0056605E-01
+  2.0182380E-03  5.0061182E-01
+  2.1705056E-03  5.0065931E-01
+  2.3283102E-03  5.0070852E-01
+  2.4916518E-03  5.0075946E-01
+  2.6605304E-03  5.0081211E-01
+  2.8349461E-03  5.0086649E-01
+  3.0148987E-03  5.0092258E-01
+  3.2003883E-03  5.0098039E-01
+  3.3914150E-03  5.0103992E-01
+  3.5879786E-03  5.0110116E-01
+  3.7900792E-03  5.0116412E-01
+  3.9977169E-03  5.0122880E-01
+  4.2108916E-03  5.0129519E-01
+  4.4296032E-03  5.0136329E-01
+  6.9212550E-03  5.0213830E-01
+  9.9666072E-03  5.0308346E-01
+  1.3565660E-02  5.0419754E-01
+  1.7718413E-02  5.0547907E-01
+  2.2424866E-02  5.0692635E-01
+  2.7685020E-02  5.0853752E-01
+  3.3498874E-02  5.1031047E-01
+  3.9866428E-02  5.1224292E-01
+  4.6787683E-02  5.1433238E-01
+  5.4262638E-02  5.1657617E-01
+  6.2291293E-02  5.1897147E-01
+  7.0873649E-02  5.2151524E-01
+  8.0009705E-02  5.2420431E-01
+  8.9699461E-02  5.2703535E-01
+  9.9942917E-02  5.3000488E-01
+  1.1074007E-01  5.3310927E-01
+  1.2209093E-01  5.3634479E-01
+  1.3399549E-01  5.3970758E-01
+  1.4645374E-01  5.4319367E-01
+  1.5946570E-01  5.4679898E-01
+  1.7303136E-01  5.5051937E-01
+  1.8715072E-01  5.5435059E-01
+  2.0182377E-01  5.5828833E-01
+  2.1705053E-01  5.6232823E-01
+  2.3283099E-01  5.6646586E-01
+  2.4916515E-01  5.7069677E-01
+  2.6605300E-01  5.7501647E-01
+  2.8349456E-01  5.7942044E-01
+  3.0148982E-01  5.8390416E-01
+  3.2003877E-01  5.8846308E-01
+  3.3914143E-01  5.9309268E-01
+  3.5879779E-01  5.9778844E-01
+  3.7900784E-01  6.0254587E-01
+  3.9977160E-01  6.0736050E-01
+  4.2108905E-01  6.1222788E-01
+  4.4296021E-01  6.1714363E-01
+  6.9212523E-01  6.6803744E-01
+  9.9666016E-01  7.1946109E-01
+  1.3565649E+00  7.6843037E-01
+  1.7718395E+00  8.1301211E-01
+  2.2424838E+00  8.5221484E-01
+  2.7684976E+00  8.8576757E-01
+  3.3498810E+00  9.1388030E-01
+  3.9866338E+00  9.3704060E-01
+  4.6787559E+00  9.5586375E-01
+  5.4262471E+00  9.7099210E-01
+  6.2291073E+00  9.8303418E-01
+  7.0873364E+00  9.9253465E-01
+  8.0009341E+00  9.9996504E-01
+  8.9699004E+00  1.0000000E+00
+  1.7939801E+01  1.0000000E+00
diff --git a/docker/elsepa/z_002.den b/docker/elsepa/z_002.den
new file mode 100644
index 0000000..bb1bf25
--- /dev/null
+++ b/docker/elsepa/z_002.den
@@ -0,0 +1,672 @@
+ #  Helium        -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  1.5015018E-05  3.6027864E+00
+  1.5395125E-05  3.6027819E+00
+  1.5784854E-05  3.6027772E+00
+  1.6184448E-05  3.6027723E+00
+  1.6594159E-05  3.6027671E+00
+  1.7014241E-05  3.6027616E+00
+  1.7444958E-05  3.6027559E+00
+  1.7886579E-05  3.6027499E+00
+  1.8339379E-05  3.6027437E+00
+  1.8803641E-05  3.6027371E+00
+  1.9279657E-05  3.6027302E+00
+  1.9767723E-05  3.6027230E+00
+  2.0268144E-05  3.6027155E+00
+  2.0781233E-05  3.6027076E+00
+  2.1307312E-05  3.6026993E+00
+  2.1846708E-05  3.6026906E+00
+  2.2399759E-05  3.6026816E+00
+  2.2966810E-05  3.6026721E+00
+  2.3548216E-05  3.6026622E+00
+  2.4144341E-05  3.6026518E+00
+  2.4755556E-05  3.6026410E+00
+  2.5382244E-05  3.6026297E+00
+  2.6024797E-05  3.6026179E+00
+  2.6683616E-05  3.6026055E+00
+  2.7359113E-05  3.6025927E+00
+  2.8051711E-05  3.6025792E+00
+  2.8761841E-05  3.6025652E+00
+  2.9489948E-05  3.6025506E+00
+  3.0236488E-05  3.6025354E+00
+  3.1001926E-05  3.6025195E+00
+  3.1786741E-05  3.6025031E+00
+  3.2591423E-05  3.6024859E+00
+  3.3416476E-05  3.6024681E+00
+  3.4262415E-05  3.6024495E+00
+  3.5129770E-05  3.6024303E+00
+  3.6019081E-05  3.6024104E+00
+  3.6930905E-05  3.6023897E+00
+  3.7865811E-05  3.6023683E+00
+  3.8824385E-05  3.6023461E+00
+  3.9807225E-05  3.6023232E+00
+  4.0814946E-05  3.6022995E+00
+  4.1848177E-05  3.6022751E+00
+  4.2907564E-05  3.6022499E+00
+  4.3993769E-05  3.6022241E+00
+  4.5107472E-05  3.6021974E+00
+  4.6249368E-05  3.6021701E+00
+  4.7420171E-05  3.6021420E+00
+  4.8620612E-05  3.6021131E+00
+  4.9851443E-05  3.6020836E+00
+  5.1113431E-05  3.6020533E+00
+  5.2407367E-05  3.6020222E+00
+  5.3734059E-05  3.6019905E+00
+  5.5094336E-05  3.6019580E+00
+  5.6489048E-05  3.6019247E+00
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+  5.9385286E-05  3.6018560E+00
+  6.0888622E-05  3.6018206E+00
+  6.2430015E-05  3.6017843E+00
+  6.4010429E-05  3.6017474E+00
+  6.5630850E-05  3.6017096E+00
+  6.7292292E-05  3.6016711E+00
+  6.8995792E-05  3.6016318E+00
+  7.0742417E-05  3.6015917E+00
+  7.2533256E-05  3.6015508E+00
+  7.4369431E-05  3.6015091E+00
+  7.6252088E-05  3.6014666E+00
+  7.8182403E-05  3.6014232E+00
+  8.0161585E-05  3.6013790E+00
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+  1.5364695E+01  2.6716883E-19
+  1.5516426E+01  1.7617183E-19
+  1.5668741E+01  1.1598825E-19
+  1.5821635E+01  7.6247193E-20
+  1.5975104E+01  5.0046234E-20
+  1.6129142E+01  3.2799104E-20
+  1.6283745E+01  2.1463518E-20
+  1.6438909E+01  1.4024697E-20
+  1.6594628E+01  9.1505033E-21
+  1.6750899E+01  5.9615693E-21
+  1.6907717E+01  3.8783368E-21
+  1.7065077E+01  2.5194452E-21
+  1.7222976E+01  1.6343456E-21
+  1.7381408E+01  1.0586870E-21
+  1.7540369E+01  6.8482712E-22
+  1.7699854E+01  4.4237348E-22
+  1.7859861E+01  2.8536253E-22
+  1.8020383E+01  1.8382708E-22
+  1.8181418E+01  1.1825829E-22
+  1.8342960E+01  7.5974552E-23
+  1.8505006E+01  4.8744318E-23
+  1.8667551E+01  3.1232297E-23
+  1.8830591E+01  1.9985394E-23
+  1.8994123E+01  1.2771888E-23
+  1.9158141E+01  8.1514660E-24
+  1.9322643E+01  5.1958819E-24
+  1.9487623E+01  3.3077324E-24
+  1.9653079E+01  2.1030693E-24
+  1.9819005E+01  1.3354679E-24
+  1.9985399E+01  8.4698260E-25
+  2.0152256E+01  5.3651413E-25
+  2.0319573E+01  3.3943601E-25
+  2.0487345E+01  2.1449103E-25
+  2.0655569E+01  1.3537523E-25
+  2.0824241E+01  8.5339966E-26
+  2.0993358E+01  5.3734500E-26
+  2.1162915E+01  3.3794478E-26
+  2.1332909E+01  2.1229234E-26
+  2.1503337E+01  1.3320584E-26
+  2.1674195E+01  8.3486613E-27
+  2.1845479E+01  5.2266022E-27
+  2.2017186E+01  3.2684026E-27
+  2.2189312E+01  2.0415963E-27
+  2.2361853E+01  1.2738769E-27
+  2.2534807E+01  7.9398802E-28
+  2.2708171E+01  4.9435162E-28
+  2.2881939E+01  3.0746924E-28
+  2.3056110E+01  1.9103887E-28
+  2.3230680E+01  1.1857960E-28
+  2.3405646E+01  7.3536361E-29
+  2.3581004E+01  4.5550133E-29
+  2.3756751E+01  2.8235388E-29
+  2.3932884E+01  1.7263826E-29
+  2.4109400E+01  1.2587040E-29
diff --git a/docker/elsepa/z_002.dfs b/docker/elsepa/z_002.dfs
new file mode 100644
index 0000000..db51e19
--- /dev/null
+++ b/docker/elsepa/z_002.dfs
@@ -0,0 +1,158 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ=  2,  NUMBER OF ELECTRONS =  2,   z_002.den      
+ #  ELECTRONS:   E = 1.0000000E+06 eV
+  0.0000000E+00  1.9731965E-01
+  4.4296032E-07  1.9731972E-01
+  6.9212551E-07  1.9731976E-01
+  9.9666072E-07  1.9731981E-01
+  1.3565660E-06  1.9731987E-01
+  1.7718413E-06  1.9731994E-01
+  2.2424866E-06  1.9732002E-01
+  2.7685020E-06  1.9732010E-01
+  3.3498874E-06  1.9732020E-01
+  3.9866429E-06  1.9732030E-01
+  4.6787684E-06  1.9732042E-01
+  5.4262639E-06  1.9732054E-01
+  6.2291295E-06  1.9732067E-01
+  7.0873652E-06  1.9732081E-01
+  8.0009708E-06  1.9732096E-01
+  8.9699465E-06  1.9732112E-01
+  9.9942923E-06  1.9732129E-01
+  1.1074008E-05  1.9732147E-01
+  1.2209094E-05  1.9732165E-01
+  1.3399550E-05  1.9732185E-01
+  1.4645376E-05  1.9732206E-01
+  1.5946572E-05  1.9732227E-01
+  1.7303138E-05  1.9732249E-01
+  1.8715074E-05  1.9732273E-01
+  2.0182380E-05  1.9732297E-01
+  2.1705056E-05  1.9732322E-01
+  2.3283102E-05  1.9732348E-01
+  2.4916518E-05  1.9732375E-01
+  2.6605304E-05  1.9732403E-01
+  2.8349461E-05  1.9732431E-01
+  3.0148987E-05  1.9732461E-01
+  3.2003883E-05  1.9732492E-01
+  3.3914150E-05  1.9732523E-01
+  3.5879786E-05  1.9732556E-01
+  3.7900793E-05  1.9732589E-01
+  3.9977169E-05  1.9732623E-01
+  4.2108916E-05  1.9732658E-01
+  4.4296032E-05  1.9732694E-01
+  6.9212550E-05  1.9733106E-01
+  9.9666073E-05  1.9733608E-01
+  1.3565660E-04  1.9734203E-01
+  1.7718413E-04  1.9734889E-01
+  2.2424866E-04  1.9735666E-01
+  2.7685020E-04  1.9736535E-01
+  3.3498874E-04  1.9737496E-01
+  3.9866429E-04  1.9738548E-01
+  4.6787684E-04  1.9739691E-01
+  5.4262639E-04  1.9740927E-01
+  6.2291295E-04  1.9742253E-01
+  7.0873652E-04  1.9743672E-01
+  8.0009708E-04  1.9745181E-01
+  8.9699465E-04  1.9746783E-01
+  9.9942923E-04  1.9748475E-01
+  1.1074008E-03  1.9750260E-01
+  1.2209094E-03  1.9752135E-01
+  1.3399550E-03  1.9754103E-01
+  1.4645376E-03  1.9756161E-01
+  1.5946572E-03  1.9758311E-01
+  1.7303138E-03  1.9760553E-01
+  1.8715074E-03  1.9762886E-01
+  2.0182380E-03  1.9765310E-01
+  2.1705056E-03  1.9767826E-01
+  2.3283102E-03  1.9770433E-01
+  2.4916518E-03  1.9773132E-01
+  2.6605304E-03  1.9775922E-01
+  2.8349461E-03  1.9778803E-01
+  3.0148987E-03  1.9781776E-01
+  3.2003883E-03  1.9784839E-01
+  3.3914150E-03  1.9787995E-01
+  3.5879786E-03  1.9791241E-01
+  3.7900792E-03  1.9794579E-01
+  3.9977169E-03  1.9798008E-01
+  4.2108916E-03  1.9801528E-01
+  4.4296032E-03  1.9805139E-01
+  6.9212550E-03  1.9846263E-01
+  9.9666072E-03  1.9896483E-01
+  1.3565660E-02  1.9955769E-01
+  1.7718413E-02  2.0024091E-01
+  2.2424866E-02  2.0101410E-01
+  2.7685020E-02  2.0187684E-01
+  3.3498874E-02  2.0282867E-01
+  3.9866428E-02  2.0386906E-01
+  4.6787683E-02  2.0499746E-01
+  5.4262638E-02  2.0621325E-01
+  6.2291293E-02  2.0751578E-01
+  7.0873649E-02  2.0890435E-01
+  8.0009705E-02  2.1037822E-01
+  8.9699461E-02  2.1193659E-01
+  9.9942917E-02  2.1357865E-01
+  1.1074007E-01  2.1530353E-01
+  1.2209093E-01  2.1711031E-01
+  1.3399549E-01  2.1899805E-01
+  1.4645374E-01  2.2096577E-01
+  1.5946570E-01  2.2301244E-01
+  1.7303136E-01  2.2513700E-01
+  1.8715072E-01  2.2733837E-01
+  2.0182377E-01  2.2961541E-01
+  2.1705053E-01  2.3196699E-01
+  2.3283099E-01  2.3439190E-01
+  2.4916515E-01  2.3688893E-01
+  2.6605300E-01  2.3945685E-01
+  2.8349456E-01  2.4209437E-01
+  3.0148982E-01  2.4480021E-01
+  3.2003877E-01  2.4757305E-01
+  3.3914143E-01  2.5041154E-01
+  3.5879779E-01  2.5331434E-01
+  3.7900784E-01  2.5628004E-01
+  3.9977160E-01  2.5930727E-01
+  4.2108905E-01  2.6239460E-01
+  4.4296021E-01  2.6554059E-01
+  6.9212523E-01  2.9990496E-01
+  9.9666016E-01  3.3850514E-01
+  1.3565649E+00  3.7987358E-01
+  1.7718395E+00  4.2266072E-01
+  2.2424838E+00  4.6570768E-01
+  2.7684976E+00  5.0808000E-01
+  3.3498810E+00  5.4906720E-01
+  3.9866338E+00  5.8815876E-01
+  4.6787559E+00  6.2500914E-01
+  5.4262471E+00  6.5940293E-01
+  6.2291073E+00  6.9122709E-01
+  7.0873364E+00  7.2045247E-01
+  8.0009341E+00  7.4712223E-01
+  8.9699004E+00  7.7134260E-01
+  9.9942350E+00  7.9327119E-01
+  1.1073938E+01  8.1310054E-01
+  1.2209008E+01  8.3103724E-01
+  1.3399447E+01  8.4623983E-01
+  1.4645253E+01  8.6220107E-01
+  1.5946426E+01  8.7650233E-01
+  1.7302966E+01  8.8892901E-01
+  1.8714873E+01  8.9952019E-01
+  2.0182146E+01  9.0855651E-01
+  2.1704786E+01  9.1645707E-01
+  2.3282791E+01  9.2364126E-01
+  2.4916162E+01  9.3041344E-01
+  2.6604899E+01  9.3690620E-01
+  2.8349000E+01  9.4309002E-01
+  3.0148466E+01  9.4883491E-01
+  3.2003296E+01  9.5399496E-01
+  3.3913491E+01  9.5848305E-01
+  3.5879048E+01  9.6230996E-01
+  3.7899969E+01  9.6557892E-01
+  3.9976253E+01  9.6844535E-01
+  4.2107900E+01  9.7106359E-01
+  4.4294908E+01  9.7340026E-01
+  5.3596553E+01  9.8260995E-01
+  6.3783955E+01  9.8774721E-01
+  7.4857083E+01  9.9203412E-01
+  8.6815904E+01  9.9486420E-01
+  9.9660380E+01  9.9665526E-01
+  1.1339047E+02  9.9837893E-01
+  1.2800614E+02  9.9910481E-01
+  1.4350734E+02  1.0000000E+00
+  2.8701468E+02  1.0000000E+00
diff --git a/docker/elsepa/z_003.den b/docker/elsepa/z_003.den
new file mode 100644
index 0000000..eee95bf
--- /dev/null
+++ b/docker/elsepa/z_003.den
@@ -0,0 +1,826 @@
+ #  Lithium       -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  2.1476974E-05  1.3869803E+01
+  2.2020665E-05  1.3869765E+01
+  2.2578119E-05  1.3869724E+01
+  2.3149686E-05  1.3869682E+01
+  2.3735722E-05  1.3869638E+01
+  2.4336593E-05  1.3869592E+01
+  2.4952675E-05  1.3869544E+01
+  2.5584353E-05  1.3869493E+01
+  2.6232023E-05  1.3869440E+01
+  2.6896088E-05  1.3869384E+01
+  2.7576964E-05  1.3869326E+01
+  2.8275076E-05  1.3869265E+01
+  2.8990861E-05  1.3869201E+01
+  2.9724766E-05  1.3869134E+01
+  3.0477249E-05  1.3869064E+01
+  3.1248782E-05  1.3868990E+01
+  3.2039846E-05  1.3868913E+01
+  3.2850936E-05  1.3868833E+01
+  3.3682559E-05  1.3868749E+01
+  3.4535234E-05  1.3868661E+01
+  3.5409494E-05  1.3868569E+01
+  3.6305887E-05  1.3868473E+01
+  3.7224971E-05  1.3868373E+01
+  3.8167322E-05  1.3868268E+01
+  3.9133529E-05  1.3868159E+01
+  4.0124195E-05  1.3868045E+01
+  4.1139940E-05  1.3867927E+01
+  4.2181398E-05  1.3867803E+01
+  4.3249220E-05  1.3867674E+01
+  4.4344075E-05  1.3867540E+01
+  4.5466645E-05  1.3867400E+01
+  4.6617633E-05  1.3867255E+01
+  4.7797759E-05  1.3867104E+01
+  4.9007759E-05  1.3866947E+01
+  5.0248390E-05  1.3866784E+01
+  5.1520427E-05  1.3866615E+01
+  5.2824666E-05  1.3866440E+01
+  5.4161922E-05  1.3866258E+01
+  5.5533030E-05  1.3866071E+01
+  5.6938847E-05  1.3865877E+01
+  5.8380253E-05  1.3865676E+01
+  5.9858147E-05  1.3865470E+01
+  6.1373454E-05  1.3865257E+01
+  6.2927120E-05  1.3865038E+01
+  6.4520118E-05  1.3864812E+01
+  6.6153441E-05  1.3864581E+01
+  6.7828112E-05  1.3864343E+01
+  6.9545177E-05  1.3864100E+01
+  7.1305709E-05  1.3863850E+01
+  7.3110809E-05  1.3863594E+01
+  7.4961604E-05  1.3863332E+01
+  7.6859251E-05  1.3863063E+01
+  7.8804937E-05  1.3862789E+01
+  8.0799878E-05  1.3862508E+01
+  8.2845319E-05  1.3862222E+01
+  8.4942541E-05  1.3861929E+01
+  8.7092853E-05  1.3861629E+01
+  8.9297599E-05  1.3861324E+01
+  9.1558158E-05  1.3861012E+01
+  9.3875942E-05  1.3860694E+01
+  9.6252400E-05  1.3860369E+01
+  9.8689017E-05  1.3860038E+01
+  1.0118732E-04  1.3859700E+01
+  1.0374886E-04  1.3859356E+01
+  1.0637525E-04  1.3859005E+01
+  1.0906812E-04  1.3858647E+01
+  1.1182916E-04  1.3858282E+01
+  1.1466010E-04  1.3857911E+01
+  1.1756270E-04  1.3857532E+01
+  1.2053877E-04  1.3857146E+01
+  1.2359019E-04  1.3856753E+01
+  1.2671885E-04  1.3856352E+01
+  1.2992671E-04  1.3855944E+01
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+  1.3658811E-04  1.3855104E+01
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+  1.5477432E-04  1.3852864E+01
+  1.5869239E-04  1.3852391E+01
+  1.6270964E-04  1.3851908E+01
+  1.6682858E-04  1.3851417E+01
+  1.7105180E-04  1.3850916E+01
+  1.7538192E-04  1.3850406E+01
+  1.7982165E-04  1.3849886E+01
+  1.8437378E-04  1.3849357E+01
+  1.8904113E-04  1.3848817E+01
+  1.9382664E-04  1.3848267E+01
+  1.9873329E-04  1.3847707E+01
+  2.0376414E-04  1.3847135E+01
+  2.0892235E-04  1.3846553E+01
+  2.1421113E-04  1.3845959E+01
+  2.1963379E-04  1.3845354E+01
+  2.2519372E-04  1.3844738E+01
+  2.3089439E-04  1.3844109E+01
+  2.3673938E-04  1.3843468E+01
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+  2.4887696E-04  1.3842147E+01
+  2.5517715E-04  1.3841467E+01
+  2.6163682E-04  1.3840774E+01
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+  3.9031125E-04  1.3827550E+01
+  4.0019163E-04  1.3826570E+01
+  4.1032211E-04  1.3825569E+01
+  4.2070903E-04  1.3824546E+01
+  4.3135887E-04  1.3823502E+01
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+  4.5347411E-04  1.3821345E+01
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+  5.9700401E-04  1.3807669E+01
+  6.1211631E-04  1.3806255E+01
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+  1.2021457E-03  1.3753080E+01
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diff --git a/docker/elsepa/z_003.dfs b/docker/elsepa/z_003.dfs
new file mode 100644
index 0000000..01de903
--- /dev/null
+++ b/docker/elsepa/z_003.dfs
@@ -0,0 +1,178 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ=  3,  NUMBER OF ELECTRONS =  3,   z_003.den      
+ #  ELECTRONS:   E = 1.0000000E+06 eV
+  0.0000000E+00  1.0348883E+00
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diff --git a/docker/elsepa/z_004.den b/docker/elsepa/z_004.den
new file mode 100644
index 0000000..11e59a9
--- /dev/null
+++ b/docker/elsepa/z_004.den
@@ -0,0 +1,760 @@
+ #  Beryllium     -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  2.2607819E-05  3.5633343E+01
+  2.3180138E-05  3.5633185E+01
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+  3.3048203E+01  6.3502728E-23
+  3.3240258E+01  4.7096065E-23
+  3.3432570E+01  3.4913622E-23
+  3.3625136E+01  2.5871678E-23
+  3.3817956E+01  1.9163510E-23
+  3.4011027E+01  1.4188864E-23
+  3.4204348E+01  1.0501314E-23
+  3.4397916E+01  7.7689876E-24
+  3.4591729E+01  5.7452810E-24
+  3.4785787E+01  4.2470315E-24
+  3.4980086E+01  3.1382557E-24
+  3.5174626E+01  2.3180408E-24
+  3.5369404E+01  1.7115319E-24
+  3.5564419E+01  1.2632268E-24
+  3.5759669E+01  9.3199008E-25
+  3.5955152E+01  6.8734711E-25
+  3.6150866E+01  5.0673046E-25
+  3.6346811E+01  3.7343513E-25
+  3.6542983E+01  2.7510076E-25
+  3.6739383E+01  2.0258534E-25
+  3.6936007E+01  1.4913001E-25
+  3.7132854E+01  1.0973976E-25
+  3.7329923E+01  8.0724632E-26
+  3.7527212E+01  5.9359787E-26
+  3.7724720E+01  4.3633889E-26
+  3.7922444E+01  3.2062837E-26
+  3.8120384E+01  2.3551984E-26
+  3.8318537E+01  1.7294247E-26
+  3.8516903E+01  1.2694790E-26
+  3.8715480E+01  9.3153698E-27
+  3.8914266E+01  6.8332367E-27
+  3.9113260E+01  5.0107835E-27
+  3.9312460E+01  3.6731498E-27
+  3.9511865E+01  2.6916987E-27
+  3.9711474E+01  1.9718325E-27
+  3.9911284E+01  1.4440104E-27
+  4.0111296E+01  1.0571296E-27
+  4.0311506E+01  7.7365014E-28
+  4.0511914E+01  5.6600499E-28
+  4.0712519E+01  4.1395766E-28
+  4.0913319E+01  3.0265804E-28
+  4.1114312E+01  2.2121249E-28
+  4.1315498E+01  1.6163244E-28
+  4.1516876E+01  1.1806169E-28
+  4.1718442E+01  8.6208643E-29
+  4.1920198E+01  6.2929365E-29
+  4.2122140E+01  4.5921431E-29
+  4.2324269E+01  3.3499246E-29
+  4.2526582E+01  2.4429197E-29
+  4.2729079E+01  1.7808751E-29
+  4.2931757E+01  1.2977811E-29
+  4.3134617E+01  9.4537507E-30
+  4.3337656E+01  6.8837826E-30
+  4.3540874E+01  5.0105491E-30
+  4.3744269E+01  3.6421571E-30
+  4.3947840E+01  2.6653670E-30
+  4.4151587E+01  1.8464725E-30
diff --git a/docker/elsepa/z_004.dfs b/docker/elsepa/z_004.dfs
new file mode 100644
index 0000000..ca49543
--- /dev/null
+++ b/docker/elsepa/z_004.dfs
@@ -0,0 +1,202 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ=  4,  NUMBER OF ELECTRONS =  4,   z_004.den      
+ #  ELECTRONS:   E = 1.0000000E+06 eV
+  0.0000000E+00  7.2128178E-01
+  4.4296032E-07  7.2128182E-01
+  6.9212551E-07  7.2128186E-01
+  9.9666072E-07  7.2128190E-01
+  1.3565660E-06  7.2128195E-01
+  1.7718413E-06  7.2128201E-01
+  2.2424866E-06  7.2128207E-01
+  2.7685020E-06  7.2128215E-01
+  3.3498874E-06  7.2128224E-01
+  3.9866429E-06  7.2128233E-01
+  4.6787684E-06  7.2128243E-01
+  5.4262639E-06  7.2128254E-01
+  6.2291295E-06  7.2128266E-01
+  7.0873652E-06  7.2128279E-01
+  8.0009708E-06  7.2128293E-01
+  8.9699465E-06  7.2128307E-01
+  9.9942923E-06  7.2128323E-01
+  1.1074008E-05  7.2128339E-01
+  1.2209094E-05  7.2128357E-01
+  1.3399550E-05  7.2128375E-01
+  1.4645376E-05  7.2128394E-01
+  1.5946572E-05  7.2128413E-01
+  1.7303138E-05  7.2128434E-01
+  1.8715074E-05  7.2128456E-01
+  2.0182380E-05  7.2128478E-01
+  2.1705056E-05  7.2128502E-01
+  2.3283102E-05  7.2128526E-01
+  2.4916518E-05  7.2128551E-01
+  2.6605304E-05  7.2128577E-01
+  2.8349461E-05  7.2128604E-01
+  3.0148987E-05  7.2128631E-01
+  3.2003883E-05  7.2128660E-01
+  3.3914150E-05  7.2128690E-01
+  3.5879786E-05  7.2128720E-01
+  3.7900793E-05  7.2128751E-01
+  3.9977169E-05  7.2128783E-01
+  4.2108916E-05  7.2128816E-01
+  4.4296032E-05  7.2128850E-01
+  6.9212550E-05  7.2129236E-01
+  9.9666073E-05  7.2129710E-01
+  1.3565660E-04  7.2130271E-01
+  1.7718413E-04  7.2130919E-01
+  2.2424866E-04  7.2131655E-01
+  2.7685020E-04  7.2132477E-01
+  3.3498874E-04  7.2133387E-01
+  3.9866429E-04  7.2134384E-01
+  4.6787684E-04  7.2135468E-01
+  5.4262639E-04  7.2136640E-01
+  6.2291295E-04  7.2137898E-01
+  7.0873652E-04  7.2139243E-01
+  8.0009708E-04  7.2140675E-01
+  8.9699465E-04  7.2142194E-01
+  9.9942923E-04  7.2143799E-01
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+  1.5946572E-03  7.2153127E-01
+  1.7303138E-03  7.2155251E-01
+  1.8715074E-03  7.2157462E-01
+  2.0182380E-03  7.2159759E-01
+  2.1705056E-03  7.2162142E-01
+  2.3283102E-03  7.2164611E-01
+  2.4916518E-03  7.2167166E-01
+  2.6605304E-03  7.2169806E-01
+  2.8349461E-03  7.2172533E-01
+  3.0148987E-03  7.2175344E-01
+  3.2003883E-03  7.2178241E-01
+  3.3914150E-03  7.2181223E-01
+  3.5879786E-03  7.2184290E-01
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+  3.9977169E-03  7.2190680E-01
+  4.2108916E-03  7.2194002E-01
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+  1.7718413E-02  7.2400972E-01
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+  3.3498874E-02  7.2633961E-01
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+  5.4262638E-02  7.2926474E-01
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+  1.3565649E+00  7.6658261E-01
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+  2.1704786E+01  7.7672518E-01
+  2.3282791E+01  7.8472682E-01
+  2.4916162E+01  7.9270884E-01
+  2.6604899E+01  8.0063061E-01
+  2.8349000E+01  8.0844368E-01
+  3.0148466E+01  8.1609833E-01
+  3.2003296E+01  8.2355357E-01
+  3.3913491E+01  8.3078134E-01
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+  3.7899969E+01  8.4451959E-01
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+  2.1436646E+02  9.8189757E-01
+  2.3429455E+02  9.8444291E-01
+  2.5510784E+02  9.8657287E-01
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+  3.2285832E+02  9.9125505E-01
+  3.4721178E+02  9.9239353E-01
+  3.7245011E+02  9.9335678E-01
+  3.9857322E+02  9.9419939E-01
+  4.2558104E+02  9.9491959E-01
+  4.5347348E+02  9.9554505E-01
+  4.8225046E+02  9.9609239E-01
+  5.1191189E+02  9.9656100E-01
+  5.4245768E+02  9.9697917E-01
+  5.7388774E+02  9.9733703E-01
+  6.0620197E+02  9.9765555E-01
+  6.3940028E+02  9.9793452E-01
+  6.7348256E+02  9.9817723E-01
+  7.0844870E+02  9.9839661E-01
+  7.4429861E+02  9.9858425E-01
+  7.8103218E+02  9.9875560E-01
+  8.1864928E+02  9.9890432E-01
+  8.5714981E+02  9.9903679E-01
+  8.9653365E+02  9.9915666E-01
+  9.3680068E+02  9.9925954E-01
+  9.7795078E+02  9.9935563E-01
+  1.0199838E+03  9.9943765E-01
+  1.0628997E+03  9.9951313E-01
+  1.1066982E+03  9.9958041E-01
+  1.1513793E+03  9.9963904E-01
+  1.1969428E+03  9.9969441E-01
+  1.2433886E+03  9.9974083E-01
+  1.2907165E+03  9.9978521E-01
+  1.3389264E+03  9.9982350E-01
+  1.3880181E+03  9.9985799E-01
+  1.4379915E+03  9.9989025E-01
+  1.4888465E+03  9.9991706E-01
+  1.5405828E+03  9.9994364E-01
+  1.5932004E+03  9.9996549E-01
+  1.6466991E+03  9.9998631E-01
+  1.7010786E+03  1.0000000E+00
+  3.4021572E+03  1.0000000E+00
diff --git a/docker/elsepa/z_005.den b/docker/elsepa/z_005.den
new file mode 100644
index 0000000..21315d3
--- /dev/null
+++ b/docker/elsepa/z_005.den
@@ -0,0 +1,760 @@
+ #  Boron         -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  2.1512875E-05  7.2700103E+01
+  2.2057475E-05  7.2699642E+01
+  2.2615862E-05  7.2699159E+01
+  2.3188384E-05  7.2698652E+01
+  2.3775399E-05  7.2698121E+01
+  2.4377275E-05  7.2697565E+01
+  2.4994387E-05  7.2696981E+01
+  2.5627121E-05  7.2696370E+01
+  2.6275873E-05  7.2695729E+01
+  2.6941048E-05  7.2695058E+01
+  2.7623062E-05  7.2694355E+01
+  2.8322341E-05  7.2693619E+01
+  2.9039323E-05  7.2692849E+01
+  2.9774454E-05  7.2692042E+01
+  3.0528196E-05  7.2691198E+01
+  3.1301018E-05  7.2690315E+01
+  3.2093405E-05  7.2689392E+01
+  3.2905851E-05  7.2688427E+01
+  3.3738863E-05  7.2687417E+01
+  3.4592964E-05  7.2686363E+01
+  3.5468686E-05  7.2685261E+01
+  3.6366577E-05  7.2684111E+01
+  3.7287197E-05  7.2682910E+01
+  3.8231124E-05  7.2681657E+01
+  3.9198945E-05  7.2680349E+01
+  4.0191267E-05  7.2678987E+01
+  4.1208710E-05  7.2677566E+01
+  4.2251909E-05  7.2676087E+01
+  4.3321517E-05  7.2674547E+01
+  4.4418201E-05  7.2672945E+01
+  4.5542648E-05  7.2671279E+01
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+  5.9958207E-05  7.2648416E+01
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diff --git a/docker/elsepa/z_005.dfs b/docker/elsepa/z_005.dfs
new file mode 100644
index 0000000..8568e85
--- /dev/null
+++ b/docker/elsepa/z_005.dfs
@@ -0,0 +1,229 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ=  5,  NUMBER OF ELECTRONS =  5,   z_005.den      
+ #  ELECTRONS:   E = 1.0000000E+06 eV
+  0.0000000E+00  5.2808398E-01
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diff --git a/docker/elsepa/z_006.den b/docker/elsepa/z_006.den
new file mode 100644
index 0000000..7e4fb1b
--- /dev/null
+++ b/docker/elsepa/z_006.den
@@ -0,0 +1,728 @@
+ #  Carbon        -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  2.2033421E-05  1.2945492E+02
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+  2.7045365E+01  3.2590217E-22
+  2.7228046E+01  2.3463248E-22
+  2.7411056E+01  1.6882240E-22
+  2.7594394E+01  1.2139900E-22
+  2.7778057E+01  8.7245950E-23
+  2.7962042E+01  6.2664646E-23
+  2.8146346E+01  4.4983064E-23
+  2.8330967E+01  3.2272052E-23
+  2.8515902E+01  2.3139670E-23
+  2.8701149E+01  1.6582223E-23
+  2.8886706E+01  1.1876411E-23
+  2.9072570E+01  8.5013221E-24
+  2.9258738E+01  6.0820278E-24
+  2.9445209E+01  4.3488341E-24
+  2.9631979E+01  3.1078614E-24
+  2.9819047E+01  2.2198141E-24
+  3.0006410E+01  1.5846727E-24
+  3.0194067E+01  1.1306602E-24
+  3.0382013E+01  8.0629440E-25
+  3.0570248E+01  5.7468704E-25
+  3.0758770E+01  4.0939662E-25
+  3.0947575E+01  2.9149689E-25
+  3.1136661E+01  2.0744459E-25
+  3.1326028E+01  1.4755384E-25
+  3.1515672E+01  1.0490129E-25
+  3.1705591E+01  7.4540906E-26
+  3.1895783E+01  5.2941190E-26
+  3.2086246E+01  3.7581970E-26
+  3.2276979E+01  2.6665749E-26
+  3.2467978E+01  1.8911155E-26
+  3.2659242E+01  1.3405217E-26
+  3.2850769E+01  9.4977947E-27
+  3.3042557E+01  6.7261465E-27
+  3.3234605E+01  4.7610854E-27
+  3.3426909E+01  3.3685514E-27
+  3.3619468E+01  2.3822063E-27
+  3.3812280E+01  1.6838983E-27
+  3.4005344E+01  1.1897452E-27
+  3.4198657E+01  8.4022359E-28
+  3.4392218E+01  5.9311598E-28
+  3.4586024E+01  4.1849388E-28
+  3.4780074E+01  2.9515083E-28
+  3.4974367E+01  2.0806767E-28
+  3.5168899E+01  1.4661243E-28
+  3.5363671E+01  1.0326230E-28
+  3.5558678E+01  7.2696906E-29
+  3.5753921E+01  5.1155268E-29
+  3.5949398E+01  3.5979943E-29
+  3.6145105E+01  2.5294103E-29
+  3.6341043E+01  1.7772811E-29
+  3.6537209E+01  1.2481416E-29
+  3.6733602E+01  8.7585630E-30
+  3.6930219E+01  6.1515875E-30
+  3.7127060E+01  4.2710825E-30
+  3.7324123E+01  1.9956249E-30
+  3.7521405E+01  1.8205849E-30
diff --git a/docker/elsepa/z_006.dfs b/docker/elsepa/z_006.dfs
new file mode 100644
index 0000000..8f74c85
--- /dev/null
+++ b/docker/elsepa/z_006.dfs
@@ -0,0 +1,247 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ=  6,  NUMBER OF ELECTRONS =  6,   z_006.den      
+ #  ELECTRONS:   E = 1.0000000E+06 eV
+  0.0000000E+00  3.8998244E-01
+  4.4296032E-07  3.8998252E-01
+  6.9212551E-07  3.8998258E-01
+  9.9666072E-07  3.8998265E-01
+  1.3565660E-06  3.8998273E-01
+  1.7718413E-06  3.8998282E-01
+  2.2424866E-06  3.8998293E-01
+  2.7685020E-06  3.8998305E-01
+  3.3498874E-06  3.8998319E-01
+  3.9866429E-06  3.8998334E-01
+  4.6787684E-06  3.8998350E-01
+  5.4262639E-06  3.8998368E-01
+  6.2291295E-06  3.8998387E-01
+  7.0873652E-06  3.8998407E-01
+  8.0009708E-06  3.8998428E-01
+  8.9699465E-06  3.8998451E-01
+  9.9942923E-06  3.8998476E-01
+  1.1074008E-05  3.8998501E-01
+  1.2209094E-05  3.8998528E-01
+  1.3399550E-05  3.8998557E-01
+  1.4645376E-05  3.8998586E-01
+  1.5946572E-05  3.8998617E-01
+  1.7303138E-05  3.8998649E-01
+  1.8715074E-05  3.8998683E-01
+  2.0182380E-05  3.8998718E-01
+  2.1705056E-05  3.8998755E-01
+  2.3283102E-05  3.8998792E-01
+  2.4916518E-05  3.8998831E-01
+  2.6605304E-05  3.8998872E-01
+  2.8349461E-05  3.8998913E-01
+  3.0148987E-05  3.8998956E-01
+  3.2003883E-05  3.8999001E-01
+  3.3914150E-05  3.8999047E-01
+  3.5879786E-05  3.8999094E-01
+  3.7900793E-05  3.8999142E-01
+  3.9977169E-05  3.8999192E-01
+  4.2108916E-05  3.8999243E-01
+  4.4296032E-05  3.8999296E-01
+  6.9212550E-05  3.8999894E-01
+  9.9666073E-05  3.9000627E-01
+  1.3565660E-04  3.9001493E-01
+  1.7718413E-04  3.9002494E-01
+  2.2424866E-04  3.9003629E-01
+  2.7685020E-04  3.9004899E-01
+  3.3498874E-04  3.9006302E-01
+  3.9866429E-04  3.9007839E-01
+  4.6787684E-04  3.9009511E-01
+  5.4262639E-04  3.9011316E-01
+  6.2291295E-04  3.9013256E-01
+  7.0873652E-04  3.9015330E-01
+  8.0009708E-04  3.9017537E-01
+  8.9699465E-04  3.9019879E-01
+  9.9942923E-04  3.9022354E-01
+  1.1074008E-03  3.9024963E-01
+  1.2209094E-03  3.9027707E-01
+  1.3399550E-03  3.9030584E-01
+  1.4645376E-03  3.9033594E-01
+  1.5946572E-03  3.9036739E-01
+  1.7303138E-03  3.9040017E-01
+  1.8715074E-03  3.9043429E-01
+  2.0182380E-03  3.9046974E-01
+  2.1705056E-03  3.9050653E-01
+  2.3283102E-03  3.9054466E-01
+  2.4916518E-03  3.9058412E-01
+  2.6605304E-03  3.9062491E-01
+  2.8349461E-03  3.9066704E-01
+  3.0148987E-03  3.9071050E-01
+  3.2003883E-03  3.9075529E-01
+  3.3914150E-03  3.9080142E-01
+  3.5879786E-03  3.9084887E-01
+  3.7900792E-03  3.9089766E-01
+  3.9977169E-03  3.9094778E-01
+  4.2108916E-03  3.9099922E-01
+  4.4296032E-03  3.9105199E-01
+  6.9212550E-03  3.9165265E-01
+  9.9666072E-03  3.9238528E-01
+  1.3565660E-02  3.9324895E-01
+  1.7718413E-02  3.9424251E-01
+  2.2424866E-02  3.9536468E-01
+  2.7685020E-02  3.9661399E-01
+  3.3498874E-02  3.9798885E-01
+  3.9866428E-02  3.9948749E-01
+  4.6787683E-02  4.0110799E-01
+  5.4262638E-02  4.0284830E-01
+  6.2291293E-02  4.0470624E-01
+  7.0873649E-02  4.0667948E-01
+  8.0009705E-02  4.0876558E-01
+  8.9699461E-02  4.1096197E-01
+  9.9942917E-02  4.1326599E-01
+  1.1074007E-01  4.1567486E-01
+  1.2209093E-01  4.1818570E-01
+  1.3399549E-01  4.2079554E-01
+  1.4645374E-01  4.2350133E-01
+  1.5946570E-01  4.2629996E-01
+  1.7303136E-01  4.2918823E-01
+  1.8715072E-01  4.3216288E-01
+  2.0182377E-01  4.3522062E-01
+  2.1705053E-01  4.3835808E-01
+  2.3283099E-01  4.4157187E-01
+  2.4916515E-01  4.4485858E-01
+  2.6605300E-01  4.4821476E-01
+  2.8349456E-01  4.5163693E-01
+  3.0148982E-01  4.5512162E-01
+  3.2003877E-01  4.5866536E-01
+  3.3914143E-01  4.6226467E-01
+  3.5879779E-01  4.6591606E-01
+  3.7900784E-01  4.6961610E-01
+  3.9977160E-01  4.7336134E-01
+  4.2108905E-01  4.7714836E-01
+  4.4296021E-01  4.8097381E-01
+  6.9212523E-01  5.2062845E-01
+  9.9666016E-01  5.6079181E-01
+  1.3565649E+00  5.9911956E-01
+  1.7718395E+00  6.3404666E-01
+  2.2424838E+00  6.6471879E-01
+  2.7684976E+00  6.9084496E-01
+  3.3498810E+00  7.1253269E-01
+  3.9866338E+00  7.3014012E-01
+  4.6787559E+00  7.4415903E-01
+  5.4262471E+00  7.5513116E-01
+  6.2291073E+00  7.6359342E-01
+  7.0873364E+00  7.7004466E-01
+  8.0009341E+00  7.7492797E-01
+  8.9699004E+00  7.7862450E-01
+  9.9942350E+00  7.8145395E-01
+  1.1073938E+01  7.8394854E-01
+  1.2209008E+01  7.8573967E-01
+  1.3399447E+01  7.8722473E-01
+  1.4645253E+01  7.8858975E-01
+  1.5946426E+01  7.8998352E-01
+  1.7302966E+01  7.9150570E-01
+  1.8714873E+01  7.9320621E-01
+  2.0182146E+01  7.9509454E-01
+  2.1704786E+01  7.9715537E-01
+  2.3282791E+01  7.9936616E-01
+  2.4916162E+01  8.0171110E-01
+  2.6604899E+01  8.0418698E-01
+  2.8349000E+01  8.0680123E-01
+  3.0148466E+01  8.0956536E-01
+  3.2003296E+01  8.1248685E-01
+  3.3913491E+01  8.1556213E-01
+  3.5879048E+01  8.1877416E-01
+  3.7899969E+01  8.2209575E-01
+  3.9976253E+01  8.2549597E-01
+  4.2107900E+01  8.2894646E-01
+  4.4294908E+01  8.3242652E-01
+  5.3596553E+01  8.4652707E-01
+  6.3783955E+01  8.6071830E-01
+  7.4857083E+01  8.7428631E-01
+  8.6815904E+01  8.8705717E-01
+  9.9660380E+01  8.9886742E-01
+  1.1339047E+02  9.0958348E-01
+  1.2800614E+02  9.1932056E-01
+  1.4350734E+02  9.2800723E-01
+  1.5989402E+02  9.3579467E-01
+  1.7716614E+02  9.4271543E-01
+  1.9532363E+02  9.4884973E-01
+  2.1436646E+02  9.5431065E-01
+  2.3429455E+02  9.5912107E-01
+  2.5510784E+02  9.6340468E-01
+  2.7680628E+02  9.6718361E-01
+  2.9938980E+02  9.7053631E-01
+  3.2285832E+02  9.7351498E-01
+  3.4721178E+02  9.7614609E-01
+  3.7245011E+02  9.7849884E-01
+  3.9857322E+02  9.8057838E-01
+  4.2558104E+02  9.8243907E-01
+  4.5347348E+02  9.8409636E-01
+  4.8225046E+02  9.8557287E-01
+  5.1191189E+02  9.8690128E-01
+  5.4245768E+02  9.8808180E-01
+  5.7388774E+02  9.8914910E-01
+  6.0620197E+02  9.9010261E-01
+  6.3940028E+02  9.9096176E-01
+  6.7348256E+02  9.9173837E-01
+  7.0844870E+02  9.9243386E-01
+  7.4429861E+02  9.9306856E-01
+  7.8103218E+02  9.9363728E-01
+  8.1864928E+02  9.9415614E-01
+  8.5714981E+02  9.9462610E-01
+  8.9653365E+02  9.9505125E-01
+  9.3680068E+02  9.9544174E-01
+  9.7795078E+02  9.9579300E-01
+  1.0199838E+03  9.9611732E-01
+  1.0628997E+03  9.9641099E-01
+  1.1066982E+03  9.9668000E-01
+  1.1513793E+03  9.9692763E-01
+  1.1969428E+03  9.9715180E-01
+  1.2433886E+03  9.9736073E-01
+  1.2907165E+03  9.9754971E-01
+  1.3389264E+03  9.9772526E-01
+  1.3880181E+03  9.9788649E-01
+  1.4379915E+03  9.9803393E-01
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+  1.5405828E+03  9.9829699E-01
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+  1.6466991E+03  9.9852212E-01
+  1.7010786E+03  9.9862182E-01
+  1.7563389E+03  9.9871506E-01
+  1.8124798E+03  9.9879986E-01
+  1.8695010E+03  9.9888050E-01
+  1.9274025E+03  9.9895368E-01
+  1.9861840E+03  9.9902275E-01
+  2.0458454E+03  9.9908684E-01
+  2.1063865E+03  9.9914578E-01
+  2.1678071E+03  9.9920204E-01
+  2.2301070E+03  9.9925293E-01
+  2.2932861E+03  9.9930176E-01
+  2.3573441E+03  9.9934654E-01
+  2.4222808E+03  9.9938846E-01
+  2.4880960E+03  9.9942826E-01
+  2.5547896E+03  9.9946438E-01
+  2.6223614E+03  9.9949947E-01
+  2.6908110E+03  9.9953122E-01
+  2.7601384E+03  9.9956162E-01
+  2.8303433E+03  9.9959007E-01
+  2.9014255E+03  9.9961623E-01
+  2.9733848E+03  9.9964171E-01
+  3.0462210E+03  9.9966459E-01
+  3.1199338E+03  9.9968698E-01
+  3.1945230E+03  9.9970751E-01
+  3.2699884E+03  9.9972685E-01
+  3.3463297E+03  9.9974548E-01
+  3.4235468E+03  9.9976225E-01
+  3.5016394E+03  9.9977892E-01
+  3.5806072E+03  9.9979386E-01
+  3.6604500E+03  9.9980837E-01
+  3.7411676E+03  9.9982204E-01
+  3.8227598E+03  9.9983454E-01
+  3.9052262E+03  9.9984700E-01
+  3.9885666E+03  9.9985801E-01
+  4.0727808E+03  9.9986904E-01
+  4.1578685E+03  9.9987910E-01
+  4.2438295E+03  9.9988861E-01
+  4.3306635E+03  9.9989794E-01
+  4.4183702E+03  9.9990619E-01
+  4.6414533E+03  9.9992568E-01
+  4.8699851E+03  9.9994266E-01
+  5.1039612E+03  9.9995752E-01
+  5.3433771E+03  9.9997055E-01
+  5.5882283E+03  9.9998199E-01
+  5.8385100E+03  9.9999201E-01
+  6.0942176E+03  1.0000000E+00
+  1.2188435E+04  1.0000000E+00
diff --git a/docker/elsepa/z_007.den b/docker/elsepa/z_007.den
new file mode 100644
index 0000000..72de74e
--- /dev/null
+++ b/docker/elsepa/z_007.den
@@ -0,0 +1,704 @@
+ #  Nitrogen      -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  2.2877068E-05  2.1034203E+02
+  2.3456202E-05  2.1033961E+02
+  2.4049997E-05  2.1033708E+02
+  2.4658824E-05  2.1033442E+02
+  2.5283064E-05  2.1033163E+02
+  2.5923106E-05  2.1032872E+02
+  2.6579351E-05  2.1032566E+02
+  2.7252208E-05  2.1032245E+02
+  2.7942099E-05  2.1031909E+02
+  2.8649455E-05  2.1031557E+02
+  2.9374717E-05  2.1031189E+02
+  3.0118339E-05  2.1030803E+02
+  3.0880787E-05  2.1030400E+02
+  3.1662535E-05  2.1029977E+02
+  3.2464073E-05  2.1029535E+02
+  3.3285902E-05  2.1029073E+02
+  3.4128536E-05  2.1028589E+02
+  3.4992501E-05  2.1028084E+02
+  3.5878337E-05  2.1027556E+02
+  3.6786598E-05  2.1027004E+02
+  3.7717852E-05  2.1026427E+02
+  3.8672680E-05  2.1025826E+02
+  3.9651680E-05  2.1025198E+02
+  4.0655463E-05  2.1024543E+02
+  4.1684657E-05  2.1023859E+02
+  4.2739904E-05  2.1023147E+02
+  4.3821865E-05  2.1022406E+02
+  4.4931216E-05  2.1021633E+02
+  4.6068650E-05  2.1020830E+02
+  4.7234878E-05  2.1019994E+02
+  4.8430629E-05  2.1019124E+02
+  4.9656650E-05  2.1018222E+02
+  5.0913708E-05  2.1017285E+02
+  5.2202588E-05  2.1016313E+02
+  5.3524095E-05  2.1015305E+02
+  5.4879057E-05  2.1014262E+02
+  5.6268319E-05  2.1013182E+02
+  5.7692750E-05  2.1012066E+02
+  5.9153240E-05  2.1010914E+02
+  6.0650703E-05  2.1009725E+02
+  6.2186073E-05  2.1008500E+02
+  6.3760311E-05  2.1007240E+02
+  6.5374400E-05  2.1005944E+02
+  6.7029350E-05  2.1004615E+02
+  6.8726194E-05  2.1003251E+02
+  7.0465994E-05  2.1001854E+02
+  7.2249836E-05  2.1000424E+02
+  7.4078836E-05  2.0998961E+02
+  7.5954136E-05  2.0997467E+02
+  7.7876909E-05  2.0995941E+02
+  7.9848357E-05  2.0994384E+02
+  8.1869711E-05  2.0992795E+02
+  8.3942235E-05  2.0991177E+02
+  8.6067225E-05  2.0989527E+02
+  8.8246008E-05  2.0987848E+02
+  9.0479946E-05  2.0986138E+02
+  9.2770436E-05  2.0984399E+02
+  9.5118908E-05  2.0982631E+02
+  9.7526831E-05  2.0980832E+02
+  9.9995710E-05  2.0979005E+02
+  1.0252709E-04  2.0977148E+02
+  1.0512255E-04  2.0975261E+02
+  1.0778371E-04  2.0973345E+02
+  1.1051223E-04  2.0971400E+02
+  1.1330983E-04  2.0969425E+02
+  1.1617825E-04  2.0967421E+02
+  1.1911928E-04  2.0965387E+02
+  1.2213477E-04  2.0963323E+02
+  1.2522658E-04  2.0961228E+02
+  1.2839667E-04  2.0959104E+02
+  1.3164700E-04  2.0956949E+02
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diff --git a/docker/elsepa/z_007.dfs b/docker/elsepa/z_007.dfs
new file mode 100644
index 0000000..908ec12
--- /dev/null
+++ b/docker/elsepa/z_007.dfs
@@ -0,0 +1,259 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ=  7,  NUMBER OF ELECTRONS =  7,   z_007.den      
+ #  ELECTRONS:   E = 1.0000000E+06 eV
+  0.0000000E+00  2.9781941E-01
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diff --git a/docker/elsepa/z_008.den b/docker/elsepa/z_008.den
new file mode 100644
index 0000000..3d6ed86
--- /dev/null
+++ b/docker/elsepa/z_008.den
@@ -0,0 +1,684 @@
+ #  Oxygen        -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  2.4331010E-05  3.1994665E+02
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+  2.4518256E+01  1.0847095E-24
+  2.4696016E+01  7.2963363E-25
+  2.4874146E+01  4.9039501E-25
+  2.5052642E+01  3.2933651E-25
+  2.5231502E+01  2.2099841E-25
+  2.5410723E+01  1.4818240E-25
+  2.5590301E+01  9.9280755E-26
+  2.5770234E+01  6.6465639E-26
+  2.5950519E+01  4.4462683E-26
+  2.6131153E+01  2.9720984E-26
+  2.6312134E+01  1.9851913E-26
+  2.6493457E+01  1.3249998E-26
+  2.6675122E+01  8.8370253E-27
+  2.6857124E+01  5.8894633E-27
+  2.7039462E+01  3.9221768E-27
+  2.7222132E+01  2.6101341E-27
+  2.7405132E+01  1.7357414E-27
+  2.7588460E+01  1.1534425E-27
+  2.7772112E+01  7.6594510E-28
+  2.7956086E+01  5.0826705E-28
+  2.8140380E+01  3.3703916E-28
+  2.8324991E+01  2.2333868E-28
+  2.8509916E+01  1.4789149E-28
+  2.8695153E+01  9.7862538E-29
+  2.8880700E+01  6.4714592E-29
+  2.9066554E+01  4.2745310E-29
+  2.9252712E+01  2.8298137E-29
+  2.9439173E+01  1.8423567E-29
+  2.9625934E+01  8.3770768E-30
+  2.9812993E+01  6.9751829E-30
diff --git a/docker/elsepa/z_008.dfs b/docker/elsepa/z_008.dfs
new file mode 100644
index 0000000..f9ba1a0
--- /dev/null
+++ b/docker/elsepa/z_008.dfs
@@ -0,0 +1,269 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ=  8,  NUMBER OF ELECTRONS =  8,   z_008.den      
+ #  ELECTRONS:   E = 1.0000000E+06 eV
+  0.0000000E+00  2.3442832E-01
+  4.4296032E-07  2.3442838E-01
+  6.9212551E-07  2.3442842E-01
+  9.9666072E-07  2.3442847E-01
+  1.3565660E-06  2.3442854E-01
+  1.7718413E-06  2.3442861E-01
+  2.2424866E-06  2.3442869E-01
+  2.7685020E-06  2.3442878E-01
+  3.3498874E-06  2.3442888E-01
+  3.9866429E-06  2.3442900E-01
+  4.6787684E-06  2.3442912E-01
+  5.4262639E-06  2.3442925E-01
+  6.2291295E-06  2.3442939E-01
+  7.0873652E-06  2.3442954E-01
+  8.0009708E-06  2.3442971E-01
+  8.9699465E-06  2.3442988E-01
+  9.9942923E-06  2.3443006E-01
+  1.1074008E-05  2.3443026E-01
+  1.2209094E-05  2.3443046E-01
+  1.3399550E-05  2.3443067E-01
+  1.4645376E-05  2.3443090E-01
+  1.5946572E-05  2.3443113E-01
+  1.7303138E-05  2.3443137E-01
+  1.8715074E-05  2.3443163E-01
+  2.0182380E-05  2.3443189E-01
+  2.1705056E-05  2.3443217E-01
+  2.3283102E-05  2.3443245E-01
+  2.4916518E-05  2.3443274E-01
+  2.6605304E-05  2.3443305E-01
+  2.8349461E-05  2.3443336E-01
+  3.0148987E-05  2.3443369E-01
+  3.2003883E-05  2.3443402E-01
+  3.3914150E-05  2.3443437E-01
+  3.5879786E-05  2.3443472E-01
+  3.7900793E-05  2.3443509E-01
+  3.9977169E-05  2.3443546E-01
+  4.2108916E-05  2.3443585E-01
+  4.4296032E-05  2.3443624E-01
+  6.9212550E-05  2.3444075E-01
+  9.9666073E-05  2.3444628E-01
+  1.3565660E-04  2.3445281E-01
+  1.7718413E-04  2.3446036E-01
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+  3.0148987E-03  2.3497769E-01
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+  9.2636406E+03  9.9993277E-01
+  9.5840491E+03  9.9994225E-01
+  9.9098121E+03  9.9995094E-01
+  1.0240923E+04  9.9995891E-01
+  1.0577377E+04  9.9996624E-01
+  1.0919166E+04  9.9997298E-01
+  1.1266284E+04  9.9997916E-01
+  1.1618724E+04  9.9998482E-01
+  1.1976481E+04  9.9999001E-01
+  1.2339546E+04  9.9999478E-01
+  1.2707914E+04  9.9999918E-01
+  1.3081576E+04  1.0000000E+00
+  2.6163152E+04  1.0000000E+00
diff --git a/docker/elsepa/z_009.den b/docker/elsepa/z_009.den
new file mode 100644
index 0000000..30cf2c6
--- /dev/null
+++ b/docker/elsepa/z_009.den
@@ -0,0 +1,666 @@
+ #  Fluorine      -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  2.6027279E-05  4.6304652E+02
+  2.6686161E-05  4.6303798E+02
+  2.7361722E-05  4.6302903E+02
+  2.8054386E-05  4.6301965E+02
+  2.8764584E-05  4.6300981E+02
+  2.9492760E-05  4.6299951E+02
+  3.0239371E-05  4.6298870E+02
+  3.1004882E-05  4.6297738E+02
+  3.1789772E-05  4.6296553E+02
+  3.2594531E-05  4.6295311E+02
+  3.3419663E-05  4.6294011E+02
+  3.4265683E-05  4.6292649E+02
+  3.5133120E-05  4.6291224E+02
+  3.6022515E-05  4.6289733E+02
+  3.6934426E-05  4.6288173E+02
+  3.7869422E-05  4.6286542E+02
+  3.8828088E-05  4.6284836E+02
+  3.9811021E-05  4.6283053E+02
+  4.0818838E-05  4.6281189E+02
+  4.1852168E-05  4.6279242E+02
+  4.2911656E-05  4.6277209E+02
+  4.3997965E-05  4.6275087E+02
+  4.5111773E-05  4.6272873E+02
+  4.6253778E-05  4.6270563E+02
+  4.7424693E-05  4.6268154E+02
+  4.8625248E-05  4.6265644E+02
+  4.9856196E-05  4.6263030E+02
+  5.1118306E-05  4.6260308E+02
+  5.2412365E-05  4.6257476E+02
+  5.3739183E-05  4.6254531E+02
+  5.5099589E-05  4.6251470E+02
+  5.6494434E-05  4.6248291E+02
+  5.7924589E-05  4.6244991E+02
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+  1.3217603E-04  4.6070726E+02
+  1.3552203E-04  4.6063678E+02
+  1.3895274E-04  4.6056532E+02
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diff --git a/docker/elsepa/z_009.dfs b/docker/elsepa/z_009.dfs
new file mode 100644
index 0000000..11af853
--- /dev/null
+++ b/docker/elsepa/z_009.dfs
@@ -0,0 +1,278 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ=  9,  NUMBER OF ELECTRONS =  9,   z_009.den      
+ #  ELECTRONS:   E = 1.0000000E+06 eV
+  0.0000000E+00  1.8920523E-01
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diff --git a/docker/elsepa/z_010.den b/docker/elsepa/z_010.den
new file mode 100644
index 0000000..052f9d7
--- /dev/null
+++ b/docker/elsepa/z_010.den
@@ -0,0 +1,652 @@
+ #  Neon          -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  2.7140173E-05  6.4473116E+02
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diff --git a/docker/elsepa/z_010.dfs b/docker/elsepa/z_010.dfs
new file mode 100644
index 0000000..9a31204
--- /dev/null
+++ b/docker/elsepa/z_010.dfs
@@ -0,0 +1,286 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 10,  NUMBER OF ELECTRONS = 10,   z_010.den      
+ #  ELECTRONS:   E = 1.0000000E+06 eV
+  0.0000000E+00  1.5579582E-01
+  4.4296032E-07  1.5579587E-01
+  6.9212551E-07  1.5579590E-01
+  9.9666072E-07  1.5579594E-01
+  1.3565660E-06  1.5579598E-01
+  1.7718413E-06  1.5579603E-01
+  2.2424866E-06  1.5579609E-01
+  2.7685020E-06  1.5579616E-01
+  3.3498874E-06  1.5579623E-01
+  3.9866429E-06  1.5579631E-01
+  4.6787684E-06  1.5579640E-01
+  5.4262639E-06  1.5579650E-01
+  6.2291295E-06  1.5579660E-01
+  7.0873652E-06  1.5579671E-01
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diff --git a/docker/elsepa/z_011.den b/docker/elsepa/z_011.den
new file mode 100644
index 0000000..f93a217
--- /dev/null
+++ b/docker/elsepa/z_011.den
@@ -0,0 +1,828 @@
+ #  Sodium        -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  2.6799125E-05  8.7401439E+02
+  2.7477547E-05  8.7399121E+02
+  2.8173142E-05  8.7396690E+02
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+  3.8029727E-05  8.7356706E+02
+  3.8992450E-05  8.7352279E+02
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diff --git a/docker/elsepa/z_011.dfs b/docker/elsepa/z_011.dfs
new file mode 100644
index 0000000..9459597
--- /dev/null
+++ b/docker/elsepa/z_011.dfs
@@ -0,0 +1,294 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 11,  NUMBER OF ELECTRONS = 11,   z_011.den      
+ #  ELECTRONS:   E = 1.0000000E+06 eV
+  0.0000000E+00  4.1019014E-01
+  4.4296032E-07  4.1019002E-01
+  6.9212551E-07  4.1018997E-01
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diff --git a/docker/elsepa/z_012.den b/docker/elsepa/z_012.den
new file mode 100644
index 0000000..308798c
--- /dev/null
+++ b/docker/elsepa/z_012.den
@@ -0,0 +1,778 @@
+ #  Magnesium     -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  2.7409422E-05  1.1560702E+03
+  2.8103293E-05  1.1560342E+03
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diff --git a/docker/elsepa/z_012.dfs b/docker/elsepa/z_012.dfs
new file mode 100644
index 0000000..efc3dd4
--- /dev/null
+++ b/docker/elsepa/z_012.dfs
@@ -0,0 +1,301 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 12,  NUMBER OF ELECTRONS = 12,   z_012.den      
+ #  ELECTRONS:   E = 1.0000000E+06 eV
+  0.0000000E+00  4.0973066E-01
+  4.4296032E-07  4.0973062E-01
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diff --git a/docker/elsepa/z_013.den b/docker/elsepa/z_013.den
new file mode 100644
index 0000000..aea74a7
--- /dev/null
+++ b/docker/elsepa/z_013.den
@@ -0,0 +1,804 @@
+ #  Aluminium     -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  2.7292747E-05  1.4964634E+03
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diff --git a/docker/elsepa/z_013.dfs b/docker/elsepa/z_013.dfs
new file mode 100644
index 0000000..9b3a47e
--- /dev/null
+++ b/docker/elsepa/z_013.dfs
@@ -0,0 +1,305 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 13,  NUMBER OF ELECTRONS = 13,   z_013.den      
+ #  ELECTRONS:   E = 1.0000000E+06 eV
+  0.0000000E+00  4.2803183E-01
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diff --git a/docker/elsepa/z_014.den b/docker/elsepa/z_014.den
new file mode 100644
index 0000000..8e940bb
--- /dev/null
+++ b/docker/elsepa/z_014.den
@@ -0,0 +1,764 @@
+ #  Silicon       -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  2.7885097E-05  1.9014494E+03
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diff --git a/docker/elsepa/z_014.dfs b/docker/elsepa/z_014.dfs
new file mode 100644
index 0000000..7eba64b
--- /dev/null
+++ b/docker/elsepa/z_014.dfs
@@ -0,0 +1,308 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 14,  NUMBER OF ELECTRONS = 14,   z_014.den      
+ #  ELECTRONS:   E = 1.0000000E+06 eV
+  0.0000000E+00  3.8904163E-01
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diff --git a/docker/elsepa/z_015.den b/docker/elsepa/z_015.den
new file mode 100644
index 0000000..47d0265
--- /dev/null
+++ b/docker/elsepa/z_015.den
@@ -0,0 +1,734 @@
+ #  Phosphorous   -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  2.8692844E-05  2.3781683E+03
+  2.9419204E-05  2.3780561E+03
+  3.0163953E-05  2.3779386E+03
+  3.0927554E-05  2.3778153E+03
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+  3.4180223E-05  2.3772604E+03
+  3.5045496E-05  2.3771048E+03
+  3.5932674E-05  2.3769418E+03
+  3.6842310E-05  2.3767713E+03
+  3.7774974E-05  2.3765927E+03
+  3.8731249E-05  2.3764058E+03
+  3.9711731E-05  2.3762103E+03
+  4.0717034E-05  2.3760058E+03
+  4.1747787E-05  2.3757920E+03
+  4.2804632E-05  2.3755685E+03
+  4.3888232E-05  2.3753349E+03
+  4.4999263E-05  2.3750909E+03
+  4.6138419E-05  2.3748361E+03
+  4.7306413E-05  2.3745700E+03
+  4.8503975E-05  2.3742924E+03
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+  5.0990814E-05  2.3737008E+03
+  5.2281646E-05  2.3733861E+03
+  5.3605155E-05  2.3730582E+03
+  5.4962169E-05  2.3727169E+03
+  5.6353535E-05  2.3723616E+03
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+  4.0819742E+01  4.1066338E-30
diff --git a/docker/elsepa/z_015.dfs b/docker/elsepa/z_015.dfs
new file mode 100644
index 0000000..fdcd13e
--- /dev/null
+++ b/docker/elsepa/z_015.dfs
@@ -0,0 +1,311 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 15,  NUMBER OF ELECTRONS = 15,   z_015.den      
+ #  ELECTRONS:   E = 1.0000000E+06 eV
+  0.0000000E+00  3.4488218E-01
+  4.4296032E-07  3.4488221E-01
+  6.9212551E-07  3.4488224E-01
+  9.9666072E-07  3.4488228E-01
+  1.3565660E-06  3.4488233E-01
+  1.7718413E-06  3.4488239E-01
+  2.2424866E-06  3.4488246E-01
+  2.7685020E-06  3.4488253E-01
+  3.3498874E-06  3.4488262E-01
+  3.9866429E-06  3.4488272E-01
+  4.6787684E-06  3.4488282E-01
+  5.4262639E-06  3.4488293E-01
+  6.2291295E-06  3.4488306E-01
+  7.0873652E-06  3.4488319E-01
+  8.0009708E-06  3.4488333E-01
+  8.9699465E-06  3.4488348E-01
+  9.9942923E-06  3.4488364E-01
+  1.1074008E-05  3.4488381E-01
+  1.2209094E-05  3.4488399E-01
+  1.3399550E-05  3.4488418E-01
+  1.4645376E-05  3.4488438E-01
+  1.5946572E-05  3.4488459E-01
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+  1.8715074E-05  3.4488503E-01
+  2.0182380E-05  3.4488526E-01
+  2.1705056E-05  3.4488551E-01
+  2.3283102E-05  3.4488576E-01
+  2.4916518E-05  3.4488603E-01
+  2.6605304E-05  3.4488630E-01
+  2.8349461E-05  3.4488658E-01
+  3.0148987E-05  3.4488687E-01
+  3.2003883E-05  3.4488717E-01
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diff --git a/docker/elsepa/z_016.den b/docker/elsepa/z_016.den
new file mode 100644
index 0000000..4ec2d04
--- /dev/null
+++ b/docker/elsepa/z_016.den
@@ -0,0 +1,714 @@
+ #  Sulphur       -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  2.9141592E-05  2.9348101E+03
+  2.9879312E-05  2.9346539E+03
+  3.0635709E-05  2.9344902E+03
+  3.1411253E-05  2.9343185E+03
+  3.2206430E-05  2.9341386E+03
+  3.3021737E-05  2.9339501E+03
+  3.3857683E-05  2.9337526E+03
+  3.4714792E-05  2.9335457E+03
+  3.5593598E-05  2.9333290E+03
+  3.6494651E-05  2.9331021E+03
+  3.7418514E-05  2.9328646E+03
+  3.8365764E-05  2.9326159E+03
+  3.9336994E-05  2.9323557E+03
+  4.0332811E-05  2.9320835E+03
+  4.1353837E-05  2.9317988E+03
+  4.2400710E-05  2.9315011E+03
+  4.3474084E-05  2.9311899E+03
+  4.4574631E-05  2.9308647E+03
+  4.5703038E-05  2.9305249E+03
+  4.6860010E-05  2.9301701E+03
+  4.8046271E-05  2.9297998E+03
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+  1.3060223E-04  2.8990128E+03
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diff --git a/docker/elsepa/z_016.dfs b/docker/elsepa/z_016.dfs
new file mode 100644
index 0000000..74c9946
--- /dev/null
+++ b/docker/elsepa/z_016.dfs
@@ -0,0 +1,314 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 16,  NUMBER OF ELECTRONS = 16,   z_016.den      
+ #  ELECTRONS:   E = 1.0000000E+06 eV
+  0.0000000E+00  3.0457888E-01
+  4.4296032E-07  3.0457891E-01
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diff --git a/docker/elsepa/z_017.den b/docker/elsepa/z_017.den
new file mode 100644
index 0000000..d657433
--- /dev/null
+++ b/docker/elsepa/z_017.den
@@ -0,0 +1,696 @@
+ #  Chlorine      -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  2.9931390E-05  3.5784308E+03
+  3.0689104E-05  3.5782170E+03
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diff --git a/docker/elsepa/z_017.dfs b/docker/elsepa/z_017.dfs
new file mode 100644
index 0000000..5686ae4
--- /dev/null
+++ b/docker/elsepa/z_017.dfs
@@ -0,0 +1,317 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 17,  NUMBER OF ELECTRONS = 17,   z_017.den      
+ #  ELECTRONS:   E = 1.0000000E+06 eV
+  0.0000000E+00  2.6962166E-01
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diff --git a/docker/elsepa/z_018.den b/docker/elsepa/z_018.den
new file mode 100644
index 0000000..52eec43
--- /dev/null
+++ b/docker/elsepa/z_018.den
@@ -0,0 +1,680 @@
+ #  Argon         -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  3.0766062E-05  4.3177850E+03
+  3.1544906E-05  4.3174971E+03
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diff --git a/docker/elsepa/z_018.dfs b/docker/elsepa/z_018.dfs
new file mode 100644
index 0000000..1d575c5
--- /dev/null
+++ b/docker/elsepa/z_018.dfs
@@ -0,0 +1,320 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 18,  NUMBER OF ELECTRONS = 18,   z_018.den      
+ #  ELECTRONS:   E = 1.0000000E+06 eV
+  0.0000000E+00  2.3972420E-01
+  4.4296032E-07  2.3972424E-01
+  6.9212551E-07  2.3972427E-01
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diff --git a/docker/elsepa/z_019.den b/docker/elsepa/z_019.den
new file mode 100644
index 0000000..524d01a
--- /dev/null
+++ b/docker/elsepa/z_019.den
@@ -0,0 +1,860 @@
+ #  Potassium     -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  3.0844146E-05  5.1682222E+03
+  3.1624967E-05  5.1678412E+03
+  3.2425554E-05  5.1674417E+03
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+  3.6742950E-05  5.1651381E+03
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+  4.0607224E-05  5.1628708E+03
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+  4.2689192E-05  5.1615727E+03
+  4.3769870E-05  5.1608787E+03
+  4.4877904E-05  5.1601530E+03
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+  4.9597731E-05  5.1569095E+03
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+  6.0578739E-05  5.1485218E+03
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diff --git a/docker/elsepa/z_019.dfs b/docker/elsepa/z_019.dfs
new file mode 100644
index 0000000..931b3df
--- /dev/null
+++ b/docker/elsepa/z_019.dfs
@@ -0,0 +1,323 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 19,  NUMBER OF ELECTRONS = 19,   z_019.den      
+ #  ELECTRONS:   E = 1.0000000E+06 eV
+  0.0000000E+00  4.4579144E-01
+  4.4296032E-07  4.4579123E-01
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diff --git a/docker/elsepa/z_020.den b/docker/elsepa/z_020.den
new file mode 100644
index 0000000..393d5bb
--- /dev/null
+++ b/docker/elsepa/z_020.den
@@ -0,0 +1,812 @@
+ #  Calcium       -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  3.1256995E-05  6.1361509E+03
+  3.2048267E-05  6.1356524E+03
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+  4.3260587E-05  6.1274521E+03
+  4.4355729E-05  6.1265443E+03
+  4.5478595E-05  6.1255951E+03
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diff --git a/docker/elsepa/z_020.dfs b/docker/elsepa/z_020.dfs
new file mode 100644
index 0000000..c3e4217
--- /dev/null
+++ b/docker/elsepa/z_020.dfs
@@ -0,0 +1,326 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 20,  NUMBER OF ELECTRONS = 20,   z_020.den      
+ #  ELECTRONS:   E = 1.0000000E+06 eV
+  0.0000000E+00  4.6711419E-01
+  4.4296032E-07  4.6711406E-01
+  6.9212551E-07  4.6711401E-01
+  9.9666072E-07  4.6711395E-01
+  1.3565660E-06  4.6711389E-01
+  1.7718413E-06  4.6711382E-01
+  2.2424866E-06  4.6711374E-01
+  2.7685020E-06  4.6711366E-01
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+  5.4262639E-06  4.6711326E-01
+  6.2291295E-06  4.6711314E-01
+  7.0873652E-06  4.6711302E-01
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+  9.9942923E-06  4.6711261E-01
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diff --git a/docker/elsepa/z_021.den b/docker/elsepa/z_021.den
new file mode 100644
index 0000000..2c0d071
--- /dev/null
+++ b/docker/elsepa/z_021.den
@@ -0,0 +1,800 @@
+ #  Scandium      -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  3.1789211E-05  7.2269943E+03
+  3.2593956E-05  7.2263499E+03
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+  4.3997188E-05  7.2157509E+03
+  4.5110977E-05  7.2145776E+03
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diff --git a/docker/elsepa/z_021.dfs b/docker/elsepa/z_021.dfs
new file mode 100644
index 0000000..f416a7d
--- /dev/null
+++ b/docker/elsepa/z_021.dfs
@@ -0,0 +1,359 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 21,  NUMBER OF ELECTRONS = 21,   z_021.den      
+ #  ELECTRONS:   E = 5.0000000E+06 eV
+  0.0000000E+00  4.1777022E-01
+  6.5962141E-06  4.1776992E-01
+  1.0306585E-05  4.1776978E-01
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diff --git a/docker/elsepa/z_022.den b/docker/elsepa/z_022.den
new file mode 100644
index 0000000..55d4e7c
--- /dev/null
+++ b/docker/elsepa/z_022.den
@@ -0,0 +1,790 @@
+ #  Titanium      -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  3.2300784E-05  8.4551661E+03
+  3.3118480E-05  8.4543421E+03
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diff --git a/docker/elsepa/z_022.dfs b/docker/elsepa/z_022.dfs
new file mode 100644
index 0000000..bee68a6
--- /dev/null
+++ b/docker/elsepa/z_022.dfs
@@ -0,0 +1,365 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 22,  NUMBER OF ELECTRONS = 22,   z_022.den      
+ #  ELECTRONS:   E = 5.0000000E+06 eV
+  0.0000000E+00  3.7575990E-01
+  6.5962141E-06  3.7575992E-01
+  1.0306585E-05  3.7575996E-01
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diff --git a/docker/elsepa/z_023.den b/docker/elsepa/z_023.den
new file mode 100644
index 0000000..3080e58
--- /dev/null
+++ b/docker/elsepa/z_023.den
@@ -0,0 +1,784 @@
+ #  Vanadium      -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  3.2327709E-05  9.8373613E+03
+  3.3146086E-05  9.8363195E+03
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diff --git a/docker/elsepa/z_023.dfs b/docker/elsepa/z_023.dfs
new file mode 100644
index 0000000..e906c5e
--- /dev/null
+++ b/docker/elsepa/z_023.dfs
@@ -0,0 +1,369 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 23,  NUMBER OF ELECTRONS = 23,   z_023.den      
+ #  ELECTRONS:   E = 5.0000000E+06 eV
+  0.0000000E+00  3.3994793E-01
+  6.5962141E-06  3.3994815E-01
+  1.0306585E-05  3.3994830E-01
+  1.4841482E-05  3.3994849E-01
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diff --git a/docker/elsepa/z_024.den b/docker/elsepa/z_024.den
new file mode 100644
index 0000000..98fef9e
--- /dev/null
+++ b/docker/elsepa/z_024.den
@@ -0,0 +1,798 @@
+ #  Chromium      -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  3.2803383E-05  1.1373043E+04
+  3.3633802E-05  1.1371737E+04
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diff --git a/docker/elsepa/z_024.dfs b/docker/elsepa/z_024.dfs
new file mode 100644
index 0000000..80c807c
--- /dev/null
+++ b/docker/elsepa/z_024.dfs
@@ -0,0 +1,373 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 24,  NUMBER OF ELECTRONS = 24,   z_024.den      
+ #  ELECTRONS:   E = 5.0000000E+06 eV
+  0.0000000E+00  2.7352918E-01
+  6.5962141E-06  2.7352952E-01
+  1.0306585E-05  2.7352973E-01
+  1.4841482E-05  2.7352999E-01
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diff --git a/docker/elsepa/z_025.den b/docker/elsepa/z_025.den
new file mode 100644
index 0000000..d7e742b
--- /dev/null
+++ b/docker/elsepa/z_025.den
@@ -0,0 +1,770 @@
+ #  Manganese     -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  3.3252132E-05  1.3096974E+04
+  3.4093911E-05  1.3095346E+04
+  3.4956999E-05  1.3093641E+04
+  3.5841937E-05  1.3091853E+04
+  3.6749276E-05  1.3089980E+04
+  3.7679585E-05  1.3088017E+04
+  3.8633445E-05  1.3085961E+04
+  3.9611451E-05  1.3083807E+04
+  4.0614216E-05  1.3081552E+04
+  4.1642365E-05  1.3079191E+04
+  4.2696542E-05  1.3076719E+04
+  4.3777406E-05  1.3074133E+04
+  4.4885631E-05  1.3071427E+04
+  4.6021911E-05  1.3068596E+04
+  4.7186956E-05  1.3065637E+04
+  4.8381493E-05  1.3062542E+04
+  4.9606270E-05  1.3059309E+04
+  5.0862053E-05  1.3055931E+04
+  5.2149625E-05  1.3052403E+04
+  5.3469792E-05  1.3048719E+04
+  5.4823379E-05  1.3044875E+04
+  5.6211231E-05  1.3040865E+04
+  5.7634217E-05  1.3036684E+04
+  5.9093226E-05  1.3032326E+04
+  6.0589169E-05  1.3027785E+04
+  6.2122982E-05  1.3023057E+04
+  6.3695622E-05  1.3018137E+04
+  6.5308074E-05  1.3013019E+04
+  6.6961345E-05  1.3007699E+04
+  6.8656468E-05  1.3002172E+04
+  7.0394502E-05  1.2996435E+04
+  7.2176535E-05  1.2990483E+04
+  7.4003679E-05  1.2984313E+04
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diff --git a/docker/elsepa/z_025.dfs b/docker/elsepa/z_025.dfs
new file mode 100644
index 0000000..e343f0a
--- /dev/null
+++ b/docker/elsepa/z_025.dfs
@@ -0,0 +1,377 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 25,  NUMBER OF ELECTRONS = 25,   z_025.den      
+ #  ELECTRONS:   E = 5.0000000E+06 eV
+  0.0000000E+00  2.8241154E-01
+  6.5962141E-06  2.8241198E-01
+  1.0306585E-05  2.8241224E-01
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diff --git a/docker/elsepa/z_026.den b/docker/elsepa/z_026.den
new file mode 100644
index 0000000..8ab1fd8
--- /dev/null
+++ b/docker/elsepa/z_026.den
@@ -0,0 +1,766 @@
+ #  Iron          -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  3.3530358E-05  1.5009850E+04
+  3.4379180E-05  1.5007840E+04
+  3.5249490E-05  1.5005734E+04
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+  3.8956697E-05  1.4996251E+04
+  3.9942886E-05  1.4993591E+04
+  4.0954041E-05  1.4990807E+04
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+  4.3053790E-05  1.4984840E+04
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+  4.5261196E-05  1.4978305E+04
+  4.6406983E-05  1.4974811E+04
+  4.7581776E-05  1.4971157E+04
+  4.8786308E-05  1.4967337E+04
+  5.0021333E-05  1.4963345E+04
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+  5.2585968E-05  1.4954820E+04
+  5.3917181E-05  1.4950273E+04
+  5.5282094E-05  1.4945528E+04
+  5.6681559E-05  1.4940579E+04
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+  6.1096127E-05  1.4924434E+04
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diff --git a/docker/elsepa/z_026.dfs b/docker/elsepa/z_026.dfs
new file mode 100644
index 0000000..0c62226
--- /dev/null
+++ b/docker/elsepa/z_026.dfs
@@ -0,0 +1,383 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 26,  NUMBER OF ELECTRONS = 26,   z_026.den      
+ #  ELECTRONS:   E = 5.0000000E+06 eV
+  0.0000000E+00  2.5904690E-01
+  6.5962141E-06  2.5904738E-01
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diff --git a/docker/elsepa/z_027.den b/docker/elsepa/z_027.den
new file mode 100644
index 0000000..828da0c
--- /dev/null
+++ b/docker/elsepa/z_027.den
@@ -0,0 +1,760 @@
+ #  Cobalt        -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  3.3943207E-05  1.7128629E+04
+  3.4802481E-05  1.7126164E+04
+  3.5683506E-05  1.7123580E+04
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+  4.0434691E-05  1.7108683E+04
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+  4.9386999E-05  1.7076479E+04
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diff --git a/docker/elsepa/z_027.dfs b/docker/elsepa/z_027.dfs
new file mode 100644
index 0000000..292ec69
--- /dev/null
+++ b/docker/elsepa/z_027.dfs
@@ -0,0 +1,384 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 27,  NUMBER OF ELECTRONS = 27,   z_027.den      
+ #  ELECTRONS:   E = 5.0000000E+06 eV
+  0.0000000E+00  2.3848737E-01
+  6.5962141E-06  2.3848789E-01
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diff --git a/docker/elsepa/z_028.den b/docker/elsepa/z_028.den
new file mode 100644
index 0000000..78b91ff
--- /dev/null
+++ b/docker/elsepa/z_028.den
@@ -0,0 +1,756 @@
+ #  Nickel        -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  3.3996159E-05  1.9482104E+04
+  3.4856773E-05  1.9479100E+04
+  3.5739173E-05  1.9475953E+04
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+  4.0497769E-05  1.9457806E+04
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+  4.5889960E-05  1.9434966E+04
+  4.7051664E-05  1.9429745E+04
+  4.8242777E-05  1.9424286E+04
+  4.9464043E-05  1.9418580E+04
+  5.0716224E-05  1.9412617E+04
+  5.2000105E-05  1.9406388E+04
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+  5.4666193E-05  1.9393093E+04
+  5.6050066E-05  1.9386007E+04
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diff --git a/docker/elsepa/z_028.dfs b/docker/elsepa/z_028.dfs
new file mode 100644
index 0000000..de262ca
--- /dev/null
+++ b/docker/elsepa/z_028.dfs
@@ -0,0 +1,390 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 28,  NUMBER OF ELECTRONS = 28,   z_028.den      
+ #  ELECTRONS:   E = 5.0000000E+06 eV
+  0.0000000E+00  2.2028923E-01
+  6.5962141E-06  2.2028976E-01
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diff --git a/docker/elsepa/z_029.den b/docker/elsepa/z_029.den
new file mode 100644
index 0000000..8083793
--- /dev/null
+++ b/docker/elsepa/z_029.den
@@ -0,0 +1,774 @@
+ #  Copper        -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  3.4984305E-05  2.2043205E+04
+  3.5869934E-05  2.2039563E+04
+  3.6777982E-05  2.2035746E+04
+  3.7709018E-05  2.2031745E+04
+  3.8663623E-05  2.2027552E+04
+  3.9642393E-05  2.2023160E+04
+  4.0645941E-05  2.2018558E+04
+  4.1674894E-05  2.2013739E+04
+  4.2729894E-05  2.2008694E+04
+  4.3811602E-05  2.2003411E+04
+  4.4920693E-05  2.1997882E+04
+  4.6057860E-05  2.1992097E+04
+  4.7223815E-05  2.1986044E+04
+  4.8419286E-05  2.1979714E+04
+  4.9645020E-05  2.1973095E+04
+  5.0901783E-05  2.1966177E+04
+  5.2190361E-05  2.1958948E+04
+  5.3511559E-05  2.1951396E+04
+  5.4866203E-05  2.1943509E+04
+  5.6255140E-05  2.1935277E+04
+  5.7679237E-05  2.1926686E+04
+  5.9139386E-05  2.1917726E+04
+  6.0636497E-05  2.1908384E+04
+  6.2171508E-05  2.1898648E+04
+  6.3745377E-05  2.1888507E+04
+  6.5359089E-05  2.1877948E+04
+  6.7013651E-05  2.1866962E+04
+  6.8710098E-05  2.1855537E+04
+  7.0449490E-05  2.1843662E+04
+  7.2232914E-05  2.1831329E+04
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+  1.0250307E-04  2.1607877E+04
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diff --git a/docker/elsepa/z_029.dfs b/docker/elsepa/z_029.dfs
new file mode 100644
index 0000000..f120c40
--- /dev/null
+++ b/docker/elsepa/z_029.dfs
@@ -0,0 +1,391 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 29,  NUMBER OF ELECTRONS = 29,   z_029.den      
+ #  ELECTRONS:   E = 5.0000000E+06 eV
+  0.0000000E+00  1.8115399E-01
+  6.5962141E-06  1.8115448E-01
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diff --git a/docker/elsepa/z_030.den b/docker/elsepa/z_030.den
new file mode 100644
index 0000000..22c9a45
--- /dev/null
+++ b/docker/elsepa/z_030.den
@@ -0,0 +1,748 @@
+ #  Zinc          -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  3.5495879E-05  2.4899243E+04
+  3.6394458E-05  2.4894851E+04
+  3.7315785E-05  2.4890246E+04
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+  4.9127318E-05  2.4822674E+04
+  5.0370975E-05  2.4814693E+04
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diff --git a/docker/elsepa/z_030.dfs b/docker/elsepa/z_030.dfs
new file mode 100644
index 0000000..35453a5
--- /dev/null
+++ b/docker/elsepa/z_030.dfs
@@ -0,0 +1,391 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 30,  NUMBER OF ELECTRONS = 30,   z_030.den      
+ #  ELECTRONS:   E = 5.0000000E+06 eV
+  0.0000000E+00  1.8961680E-01
+  6.5962141E-06  1.8961734E-01
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diff --git a/docker/elsepa/z_031.den b/docker/elsepa/z_031.den
new file mode 100644
index 0000000..b835954
--- /dev/null
+++ b/docker/elsepa/z_031.den
@@ -0,0 +1,794 @@
+ #  Gallium       -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  3.5881804E-05  2.8043725E+04
+  3.6790153E-05  2.8038455E+04
+  3.7721496E-05  2.8032932E+04
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diff --git a/docker/elsepa/z_031.dfs b/docker/elsepa/z_031.dfs
new file mode 100644
index 0000000..06006ae
--- /dev/null
+++ b/docker/elsepa/z_031.dfs
@@ -0,0 +1,397 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 31,  NUMBER OF ELECTRONS = 31,   z_031.den      
+ #  ELECTRONS:   E = 5.0000000E+06 eV
+  0.0000000E+00  2.1642799E-01
+  6.5962141E-06  2.1642839E-01
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diff --git a/docker/elsepa/z_032.den b/docker/elsepa/z_032.den
new file mode 100644
index 0000000..659c340
--- /dev/null
+++ b/docker/elsepa/z_032.den
@@ -0,0 +1,758 @@
+ #  Germanium     -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  3.6608779E-05  3.1480815E+04
+  3.7535531E-05  3.1474520E+04
+  3.8485744E-05  3.1467922E+04
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+  4.3610039E-05  3.1429893E+04
+  4.4714028E-05  3.1421175E+04
+  4.5845963E-05  3.1412048E+04
+  4.7006554E-05  3.1402496E+04
+  4.8196525E-05  3.1392501E+04
+  4.9416620E-05  3.1382046E+04
+  5.0667601E-05  3.1371111E+04
+  5.1950251E-05  3.1359679E+04
+  5.3265371E-05  3.1347731E+04
+  5.4613783E-05  3.1335246E+04
+  5.5996329E-05  3.1322205E+04
+  5.7413875E-05  3.1308588E+04
+  5.8867306E-05  3.1294374E+04
+  6.0357530E-05  3.1279544E+04
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diff --git a/docker/elsepa/z_032.dfs b/docker/elsepa/z_032.dfs
new file mode 100644
index 0000000..b1dfb3c
--- /dev/null
+++ b/docker/elsepa/z_032.dfs
@@ -0,0 +1,403 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 32,  NUMBER OF ELECTRONS = 32,   z_032.den      
+ #  ELECTRONS:   E = 5.0000000E+06 eV
+  0.0000000E+00  2.1587040E-01
+  6.5962141E-06  2.1587094E-01
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diff --git a/docker/elsepa/z_033.den b/docker/elsepa/z_033.den
new file mode 100644
index 0000000..04d0325
--- /dev/null
+++ b/docker/elsepa/z_033.den
@@ -0,0 +1,734 @@
+ #  Arsenic       -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  3.6833155E-05  3.5278255E+04
+  3.7765587E-05  3.5270773E+04
+  3.8721624E-05  3.5262931E+04
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+  4.2793995E-05  3.5227629E+04
+  4.3877326E-05  3.5217733E+04
+  4.4988080E-05  3.5207372E+04
+  4.6126954E-05  3.5196525E+04
+  4.7294658E-05  3.5185174E+04
+  4.8491922E-05  3.5173296E+04
+  4.9719495E-05  3.5160872E+04
+  5.0978143E-05  3.5147879E+04
+  5.2268654E-05  3.5134295E+04
+  5.3591834E-05  3.5120097E+04
+  5.4948511E-05  3.5105262E+04
+  5.6339531E-05  3.5089767E+04
+  5.7765765E-05  3.5073589E+04
+  5.9228103E-05  3.5056702E+04
+  6.0727461E-05  3.5039083E+04
+  6.2264774E-05  3.5020707E+04
+  6.3841005E-05  3.5001552E+04
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diff --git a/docker/elsepa/z_033.dfs b/docker/elsepa/z_033.dfs
new file mode 100644
index 0000000..b01cec2
--- /dev/null
+++ b/docker/elsepa/z_033.dfs
@@ -0,0 +1,410 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 33,  NUMBER OF ELECTRONS = 33,   z_033.den      
+ #  ELECTRONS:   E = 5.0000000E+06 eV
+  0.0000000E+00  2.0861898E-01
+  6.5962141E-06  2.0861963E-01
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diff --git a/docker/elsepa/z_034.den b/docker/elsepa/z_034.den
new file mode 100644
index 0000000..338a4b7
--- /dev/null
+++ b/docker/elsepa/z_034.den
@@ -0,0 +1,714 @@
+ #  Selenium      -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  3.7434479E-05  3.9413900E+04
+  3.8382134E-05  3.9405040E+04
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diff --git a/docker/elsepa/z_034.dfs b/docker/elsepa/z_034.dfs
new file mode 100644
index 0000000..3f015a5
--- /dev/null
+++ b/docker/elsepa/z_034.dfs
@@ -0,0 +1,412 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 34,  NUMBER OF ELECTRONS = 34,   z_034.den      
+ #  ELECTRONS:   E = 5.0000000E+06 eV
+  0.0000000E+00  1.9917938E-01
+  6.5962141E-06  1.9918010E-01
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diff --git a/docker/elsepa/z_035.den b/docker/elsepa/z_035.den
new file mode 100644
index 0000000..5c7e1ca
--- /dev/null
+++ b/docker/elsepa/z_035.den
@@ -0,0 +1,698 @@
+ #  Bromine       -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  3.7299855E-05  4.3997915E+04
+  3.8244102E-05  4.3987469E+04
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diff --git a/docker/elsepa/z_035.dfs b/docker/elsepa/z_035.dfs
new file mode 100644
index 0000000..fa89372
--- /dev/null
+++ b/docker/elsepa/z_035.dfs
@@ -0,0 +1,417 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 35,  NUMBER OF ELECTRONS = 35,   z_035.den      
+ #  ELECTRONS:   E = 5.0000000E+06 eV
+  0.0000000E+00  1.8914251E-01
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diff --git a/docker/elsepa/z_036.den b/docker/elsepa/z_036.den
new file mode 100644
index 0000000..27f4ce3
--- /dev/null
+++ b/docker/elsepa/z_036.den
@@ -0,0 +1,684 @@
+ #  Krypton       -neutral atom
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  3.7622054E-05  4.8973161E+04
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diff --git a/docker/elsepa/z_036.dfs b/docker/elsepa/z_036.dfs
new file mode 100644
index 0000000..1b41f99
--- /dev/null
+++ b/docker/elsepa/z_036.dfs
@@ -0,0 +1,423 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 36,  NUMBER OF ELECTRONS = 36,   z_036.den      
+ #  ELECTRONS:   E = 5.0000000E+06 eV
+  0.0000000E+00  1.7917501E-01
+  6.5962141E-06  1.7917577E-01
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diff --git a/docker/elsepa/z_037.den b/docker/elsepa/z_037.den
new file mode 100644
index 0000000..c9a56e8
--- /dev/null
+++ b/docker/elsepa/z_037.den
@@ -0,0 +1,862 @@
+ #  Rubidium      -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  3.8098628E-05  5.4396469E+04
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diff --git a/docker/elsepa/z_037.dfs b/docker/elsepa/z_037.dfs
new file mode 100644
index 0000000..4705542
--- /dev/null
+++ b/docker/elsepa/z_037.dfs
@@ -0,0 +1,425 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 37,  NUMBER OF ELECTRONS = 37,   z_037.den      
+ #  ELECTRONS:   E = 5.0000000E+06 eV
+  0.0000000E+00  2.9860444E-01
+  6.5962141E-06  2.9860317E-01
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diff --git a/docker/elsepa/z_038.den b/docker/elsepa/z_038.den
new file mode 100644
index 0000000..58fde7b
--- /dev/null
+++ b/docker/elsepa/z_038.den
@@ -0,0 +1,816 @@
+ #  Strontium     -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  3.7727063E-05  6.0429548E+04
+  3.8682125E-05  6.0412756E+04
+  3.9661364E-05  6.0395156E+04
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+  4.3832567E-05  6.0315951E+04
+  4.4942189E-05  6.0293752E+04
+  4.6079901E-05  6.0270511E+04
+  4.7246413E-05  6.0246186E+04
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+  4.9668777E-05  6.0194099E+04
+  5.0926141E-05  6.0166244E+04
+  5.2215336E-05  6.0137118E+04
+  5.3537167E-05  6.0106671E+04
+  5.4892459E-05  6.0074853E+04
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+  6.0665514E-05  5.9932838E+04
+  6.2201260E-05  5.9893386E+04
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diff --git a/docker/elsepa/z_038.dfs b/docker/elsepa/z_038.dfs
new file mode 100644
index 0000000..5c3e38b
--- /dev/null
+++ b/docker/elsepa/z_038.dfs
@@ -0,0 +1,430 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 38,  NUMBER OF ELECTRONS = 38,   z_038.den      
+ #  ELECTRONS:   E = 5.0000000E+06 eV
+  0.0000000E+00  3.2350197E-01
+  6.5962141E-06  3.2350122E-01
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diff --git a/docker/elsepa/z_039.den b/docker/elsepa/z_039.den
new file mode 100644
index 0000000..00acd10
--- /dev/null
+++ b/docker/elsepa/z_039.den
@@ -0,0 +1,800 @@
+ #  Yttrium       -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  3.8089654E-05  6.6905977E+04
+  3.9053894E-05  6.6886425E+04
+  4.0042544E-05  6.6865934E+04
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diff --git a/docker/elsepa/z_039.dfs b/docker/elsepa/z_039.dfs
new file mode 100644
index 0000000..dd47b8d
--- /dev/null
+++ b/docker/elsepa/z_039.dfs
@@ -0,0 +1,432 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 39,  NUMBER OF ELECTRONS = 39,   z_039.den      
+ #  ELECTRONS:   E = 5.0000000E+06 eV
+  0.0000000E+00  3.0445184E-01
+  6.5962141E-06  3.0445159E-01
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diff --git a/docker/elsepa/z_040.den b/docker/elsepa/z_040.den
new file mode 100644
index 0000000..69bb03f
--- /dev/null
+++ b/docker/elsepa/z_040.den
@@ -0,0 +1,790 @@
+ #  Zirconium     -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  3.8352623E-05  7.3976293E+04
+  3.9323520E-05  7.3953592E+04
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diff --git a/docker/elsepa/z_040.dfs b/docker/elsepa/z_040.dfs
new file mode 100644
index 0000000..bf69cd4
--- /dev/null
+++ b/docker/elsepa/z_040.dfs
@@ -0,0 +1,437 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 40,  NUMBER OF ELECTRONS = 40,   z_040.den      
+ #  ELECTRONS:   E = 5.0000000E+06 eV
+  0.0000000E+00  2.8476468E-01
+  6.5962141E-06  2.8476472E-01
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diff --git a/docker/elsepa/z_041.den b/docker/elsepa/z_041.den
new file mode 100644
index 0000000..404b8d6
--- /dev/null
+++ b/docker/elsepa/z_041.den
@@ -0,0 +1,796 @@
+ #  Niobium       -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  3.8753803E-05  8.1632618E+04
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diff --git a/docker/elsepa/z_041.dfs b/docker/elsepa/z_041.dfs
new file mode 100644
index 0000000..d36684f
--- /dev/null
+++ b/docker/elsepa/z_041.dfs
@@ -0,0 +1,439 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 41,  NUMBER OF ELECTRONS = 41,   z_041.den      
+ #  ELECTRONS:   E = 5.0000000E+06 eV
+  0.0000000E+00  2.4425734E-01
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diff --git a/docker/elsepa/z_042.den b/docker/elsepa/z_042.den
new file mode 100644
index 0000000..7062cbc
--- /dev/null
+++ b/docker/elsepa/z_042.den
@@ -0,0 +1,790 @@
+ #  Molybdenum    -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  3.9490654E-05  8.9887322E+04
+  4.0490361E-05  8.9856971E+04
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diff --git a/docker/elsepa/z_042.dfs b/docker/elsepa/z_042.dfs
new file mode 100644
index 0000000..553b081
--- /dev/null
+++ b/docker/elsepa/z_042.dfs
@@ -0,0 +1,444 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 42,  NUMBER OF ELECTRONS = 42,   z_042.den      
+ #  ELECTRONS:   E = 5.0000000E+06 eV
+  0.0000000E+00  2.2871569E-01
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diff --git a/docker/elsepa/z_043.den b/docker/elsepa/z_043.den
new file mode 100644
index 0000000..11fe63a
--- /dev/null
+++ b/docker/elsepa/z_043.den
@@ -0,0 +1,786 @@
+ #  Technetium    -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  3.9579503E-05  9.9016609E+04
+  4.0581459E-05  9.8981633E+04
+  4.1608779E-05  9.8944978E+04
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+  4.3742098E-05  9.8866333E+04
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+  4.5984793E-05  9.8780049E+04
+  4.7148898E-05  9.8733836E+04
+  4.8342472E-05  9.8685459E+04
+  4.9566261E-05  9.8634829E+04
+  5.0821031E-05  9.8581853E+04
+  5.2107565E-05  9.8526436E+04
+  5.3426667E-05  9.8468482E+04
+  5.4779162E-05  9.8407890E+04
+  5.6165895E-05  9.8344560E+04
+  5.7587733E-05  9.8278387E+04
+  5.9045565E-05  9.8209267E+04
+  6.0540302E-05  9.8137093E+04
+  6.2072877E-05  9.8061758E+04
+  6.3644250E-05  9.7983153E+04
+  6.5255401E-05  9.7901170E+04
+  6.6907338E-05  9.7815699E+04
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+  7.3943993E-05  9.7436804E+04
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diff --git a/docker/elsepa/z_043.dfs b/docker/elsepa/z_043.dfs
new file mode 100644
index 0000000..58096ae
--- /dev/null
+++ b/docker/elsepa/z_043.dfs
@@ -0,0 +1,446 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 43,  NUMBER OF ELECTRONS = 43,   z_043.den      
+ #  ELECTRONS:   E = 5.0000000E+06 eV
+  0.0000000E+00  2.1489450E-01
+  6.5962141E-06  2.1489495E-01
+  1.0306585E-05  2.1489523E-01
+  1.4841482E-05  2.1489556E-01
+  2.0200906E-05  2.1489597E-01
+  2.6384857E-05  2.1489644E-01
+  3.3393334E-05  2.1489697E-01
+  4.1226338E-05  2.1489757E-01
+  4.9883869E-05  2.1489823E-01
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diff --git a/docker/elsepa/z_044.den b/docker/elsepa/z_044.den
new file mode 100644
index 0000000..c015100
--- /dev/null
+++ b/docker/elsepa/z_044.den
@@ -0,0 +1,782 @@
+ #  Ruthenium     -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  4.0398027E-05  1.0871858E+05
+  4.1420704E-05  1.0867839E+05
+  4.2469269E-05  1.0863626E+05
+  4.3544379E-05  1.0859212E+05
+  4.4646705E-05  1.0854588E+05
+  4.5776937E-05  1.0849745E+05
+  4.6935780E-05  1.0844672E+05
+  4.8123959E-05  1.0839362E+05
+  4.9342217E-05  1.0833803E+05
+  5.0591315E-05  1.0827985E+05
+  5.1872034E-05  1.0821898E+05
+  5.3185174E-05  1.0815530E+05
+  5.4531555E-05  1.0808871E+05
+  5.5912020E-05  1.0801909E+05
+  5.7327432E-05  1.0794633E+05
+  5.8778674E-05  1.0787030E+05
+  6.0266654E-05  1.0779089E+05
+  6.1792303E-05  1.0770797E+05
+  6.3356572E-05  1.0762143E+05
+  6.4960441E-05  1.0753113E+05
+  6.6604912E-05  1.0743695E+05
+  6.8291011E-05  1.0733877E+05
+  7.0019795E-05  1.0723646E+05
+  7.1792341E-05  1.0712991E+05
+  7.3609760E-05  1.0701899E+05
+  7.5473186E-05  1.0690358E+05
+  7.7383784E-05  1.0678357E+05
+  7.9342748E-05  1.0665886E+05
+  8.1351303E-05  1.0652934E+05
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diff --git a/docker/elsepa/z_044.dfs b/docker/elsepa/z_044.dfs
new file mode 100644
index 0000000..4ed463d
--- /dev/null
+++ b/docker/elsepa/z_044.dfs
@@ -0,0 +1,449 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 44,  NUMBER OF ELECTRONS = 44,   z_044.den      
+ #  ELECTRONS:   E = 5.0000000E+06 eV
+  0.0000000E+00  2.0246071E-01
+  6.5962141E-06  2.0246120E-01
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diff --git a/docker/elsepa/z_045.den b/docker/elsepa/z_045.den
new file mode 100644
index 0000000..401b550
--- /dev/null
+++ b/docker/elsepa/z_045.den
@@ -0,0 +1,778 @@
+ #  Rhodium       -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  4.0405204E-05  1.1950879E+05
+  4.1428062E-05  1.1946266E+05
+  4.2476814E-05  1.1941433E+05
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diff --git a/docker/elsepa/z_045.dfs b/docker/elsepa/z_045.dfs
new file mode 100644
index 0000000..317e5ce
--- /dev/null
+++ b/docker/elsepa/z_045.dfs
@@ -0,0 +1,453 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 45,  NUMBER OF ELECTRONS = 45,   z_045.den      
+ #  ELECTRONS:   E = 5.0000000E+06 eV
+  0.0000000E+00  1.9118616E-01
+  6.5962141E-06  1.9118667E-01
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diff --git a/docker/elsepa/z_046.den b/docker/elsepa/z_046.den
new file mode 100644
index 0000000..9b0ae0d
--- /dev/null
+++ b/docker/elsepa/z_046.den
@@ -0,0 +1,766 @@
+ #  Palladium     -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  1.3351170E-05  1.3252500E+05
+  1.3689156E-05  1.3251834E+05
+  1.4035698E-05  1.3251135E+05
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+  1.8478419E-05  1.3240653E+05
+  1.8946201E-05  1.3239387E+05
+  1.9425826E-05  1.3238057E+05
+  1.9917592E-05  1.3236660E+05
+  2.0421807E-05  1.3235193E+05
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+  2.1468853E-05  1.3232034E+05
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diff --git a/docker/elsepa/z_046.dfs b/docker/elsepa/z_046.dfs
new file mode 100644
index 0000000..d20b3d3
--- /dev/null
+++ b/docker/elsepa/z_046.dfs
@@ -0,0 +1,455 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 46,  NUMBER OF ELECTRONS = 46,   z_046.den      
+ #  ELECTRONS:   E = 5.0000000E+06 eV
+  0.0000000E+00  1.5309290E-01
+  6.5962141E-06  1.5309357E-01
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diff --git a/docker/elsepa/z_047.den b/docker/elsepa/z_047.den
new file mode 100644
index 0000000..b79c8ed
--- /dev/null
+++ b/docker/elsepa/z_047.den
@@ -0,0 +1,816 @@
+ #  Silver        -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  1.3559350E-05  1.4522896E+05
+  1.3902606E-05  1.4522132E+05
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diff --git a/docker/elsepa/z_047.dfs b/docker/elsepa/z_047.dfs
new file mode 100644
index 0000000..3ca6ba9
--- /dev/null
+++ b/docker/elsepa/z_047.dfs
@@ -0,0 +1,460 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 47,  NUMBER OF ELECTRONS = 47,   z_047.den      
+ #  ELECTRONS:   E = 5.0000000E+06 eV
+  0.0000000E+00  1.7147478E-01
+  6.5962141E-06  1.7147530E-01
+  1.0306585E-05  1.7147561E-01
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diff --git a/docker/elsepa/z_048.den b/docker/elsepa/z_048.den
new file mode 100644
index 0000000..f848427
--- /dev/null
+++ b/docker/elsepa/z_048.den
@@ -0,0 +1,792 @@
+ #  Cadmium       -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  1.3850336E-05  1.5889290E+05
+  1.4200959E-05  1.5888415E+05
+  1.4560457E-05  1.5887495E+05
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+  1.6499156E-05  1.5882146E+05
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+  1.7345085E-05  1.5879607E+05
+  1.7784177E-05  1.5878241E+05
+  1.8234385E-05  1.5876805E+05
+  1.8695989E-05  1.5875297E+05
+  1.9169280E-05  1.5873712E+05
+  1.9654551E-05  1.5872048E+05
+  2.0152108E-05  1.5870299E+05
+  2.0662260E-05  1.5868463E+05
+  2.1185326E-05  1.5866534E+05
+  2.1721634E-05  1.5864508E+05
+  2.2271519E-05  1.5862380E+05
+  2.2835323E-05  1.5860145E+05
+  2.3413401E-05  1.5857798E+05
+  2.4006113E-05  1.5855334E+05
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+  2.5875804E-05  1.5847177E+05
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diff --git a/docker/elsepa/z_048.dfs b/docker/elsepa/z_048.dfs
new file mode 100644
index 0000000..58bad71
--- /dev/null
+++ b/docker/elsepa/z_048.dfs
@@ -0,0 +1,462 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 48,  NUMBER OF ELECTRONS = 48,   z_048.den      
+ #  ELECTRONS:   E = 5.0000000E+06 eV
+  0.0000000E+00  1.7879648E-01
+  6.5962141E-06  1.7879702E-01
+  1.0306585E-05  1.7879733E-01
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diff --git a/docker/elsepa/z_049.den b/docker/elsepa/z_049.den
new file mode 100644
index 0000000..471d457
--- /dev/null
+++ b/docker/elsepa/z_049.den
@@ -0,0 +1,844 @@
+ #  Indium        -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  1.3892544E-05  1.7403831E+05
+  1.4244235E-05  1.7402833E+05
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+  2.0213519E-05  1.7382172E+05
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diff --git a/docker/elsepa/z_049.dfs b/docker/elsepa/z_049.dfs
new file mode 100644
index 0000000..097a21b
--- /dev/null
+++ b/docker/elsepa/z_049.dfs
@@ -0,0 +1,466 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 49,  NUMBER OF ELECTRONS = 49,   z_049.den      
+ #  ELECTRONS:   E = 5.0000000E+06 eV
+  0.0000000E+00  2.0062544E-01
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diff --git a/docker/elsepa/z_050.den b/docker/elsepa/z_050.den
new file mode 100644
index 0000000..e28ccc0
--- /dev/null
+++ b/docker/elsepa/z_050.den
@@ -0,0 +1,812 @@
+ #  Tin           -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  1.3951813E-05  1.9045002E+05
+  1.4305004E-05  1.9043865E+05
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diff --git a/docker/elsepa/z_050.dfs b/docker/elsepa/z_050.dfs
new file mode 100644
index 0000000..c9c97bc
--- /dev/null
+++ b/docker/elsepa/z_050.dfs
@@ -0,0 +1,468 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 50,  NUMBER OF ELECTRONS = 50,   z_050.den      
+ #  ELECTRONS:   E = 5.0000000E+06 eV
+  0.0000000E+00  2.0393771E-01
+  6.5962141E-06  2.0393818E-01
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diff --git a/docker/elsepa/z_051.den b/docker/elsepa/z_051.den
new file mode 100644
index 0000000..3e94c57
--- /dev/null
+++ b/docker/elsepa/z_051.den
@@ -0,0 +1,786 @@
+ #  Antimony      -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  1.4140606E-05  2.0800310E+05
+  1.4498577E-05  2.0799015E+05
+  1.4865609E-05  2.0797655E+05
+  1.5241933E-05  2.0796225E+05
+  1.5627784E-05  2.0794723E+05
+  1.6023403E-05  2.0793144E+05
+  1.6429036E-05  2.0791485E+05
+  1.6844939E-05  2.0789743E+05
+  1.7271370E-05  2.0787911E+05
+  1.7708596E-05  2.0785988E+05
+  1.8156890E-05  2.0783966E+05
+  1.8616533E-05  2.0781843E+05
+  1.9087812E-05  2.0779612E+05
+  1.9571021E-05  2.0777269E+05
+  2.0066463E-05  2.0774807E+05
+  2.0574447E-05  2.0772221E+05
+  2.1095291E-05  2.0769505E+05
+  2.1629319E-05  2.0766652E+05
+  2.2176867E-05  2.0763656E+05
+  2.2738276E-05  2.0760509E+05
+  2.3313896E-05  2.0757204E+05
+  2.3904089E-05  2.0753734E+05
+  2.4509223E-05  2.0750090E+05
+  2.5129675E-05  2.0746263E+05
+  2.5765834E-05  2.0742246E+05
+  2.6418097E-05  2.0738028E+05
+  2.7086873E-05  2.0733600E+05
+  2.7772578E-05  2.0728952E+05
+  2.8475643E-05  2.0724073E+05
+  2.9196505E-05  2.0718952E+05
+  2.9935616E-05  2.0713578E+05
+  3.0693437E-05  2.0707939E+05
+  3.1470443E-05  2.0702022E+05
+  3.2267118E-05  2.0695813E+05
+  3.3083961E-05  2.0689301E+05
+  3.3921483E-05  2.0682469E+05
+  3.4780207E-05  2.0675303E+05
+  3.5660669E-05  2.0667789E+05
+  3.6563419E-05  2.0659909E+05
+  3.7489023E-05  2.0651648E+05
+  3.8438059E-05  2.0642988E+05
+  3.9411119E-05  2.0633911E+05
+  4.0408812E-05  2.0624398E+05
+  4.1431762E-05  2.0614431E+05
+  4.2480608E-05  2.0603989E+05
+  4.3556005E-05  2.0593052E+05
+  4.4658625E-05  2.0581598E+05
+  4.5789158E-05  2.0569606E+05
+  4.6948311E-05  2.0557052E+05
+  4.8136807E-05  2.0543914E+05
+  4.9355391E-05  2.0530167E+05
+  5.0604822E-05  2.0515787E+05
+  5.1885882E-05  2.0500749E+05
+  5.3199373E-05  2.0485026E+05
+  5.4546114E-05  2.0468593E+05
+  5.5926948E-05  2.0451422E+05
+  5.7342737E-05  2.0433487E+05
+  5.8794367E-05  2.0414759E+05
+  6.0282744E-05  2.0395211E+05
+  6.1808800E-05  2.0374814E+05
+  6.3373487E-05  2.0353540E+05
+  6.4977784E-05  2.0331361E+05
+  6.6622694E-05  2.0308248E+05
+  6.8309244E-05  2.0284174E+05
+  7.0038488E-05  2.0259111E+05
+  7.1811508E-05  2.0233031E+05
+  7.3629412E-05  2.0205909E+05
+  7.5493335E-05  2.0177720E+05
+  7.7404443E-05  2.0148439E+05
+  7.9363931E-05  2.0118043E+05
+  8.1373022E-05  2.0086513E+05
+  8.3432972E-05  2.0053829E+05
+  8.5545070E-05  2.0019975E+05
+  8.7710635E-05  1.9984936E+05
+  8.9931020E-05  1.9948702E+05
+  9.2207614E-05  1.9911264E+05
+  9.4541839E-05  1.9872619E+05
+  9.6935153E-05  1.9832765E+05
+  9.9389054E-05  1.9791705E+05
+  1.0190507E-04  1.9749447E+05
+  1.0448479E-04  1.9706001E+05
+  1.0712980E-04  1.9661382E+05
+  1.0984178E-04  1.9615608E+05
+  1.1262240E-04  1.9568702E+05
+  1.1547342E-04  1.9520689E+05
+  1.1839661E-04  1.9471597E+05
+  1.2139380E-04  1.9421455E+05
+  1.2446686E-04  1.9370296E+05
+  1.2761771E-04  1.9318152E+05
+  1.3084833E-04  1.9265059E+05
+  1.3416072E-04  1.9211049E+05
+  1.3755697E-04  1.9156157E+05
+  1.4103919E-04  1.9100419E+05
+  1.4460957E-04  1.9043867E+05
+  1.4827032E-04  1.8986536E+05
+  1.5202374E-04  1.8928457E+05
+  1.5587218E-04  1.8869662E+05
+  1.5981804E-04  1.8810182E+05
+  1.6386379E-04  1.8750045E+05
+  1.6801195E-04  1.8689281E+05
+  1.7226512E-04  1.8627917E+05
+  1.7662596E-04  1.8565979E+05
+  1.8109718E-04  1.8503491E+05
+  1.8568160E-04  1.8440478E+05
+  1.9038206E-04  1.8376962E+05
+  1.9520151E-04  1.8312966E+05
+  2.0014296E-04  1.8248509E+05
+  2.0520950E-04  1.8183611E+05
+  2.1040429E-04  1.8118290E+05
+  2.1573059E-04  1.8052565E+05
+  2.2119171E-04  1.7986451E+05
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+  2.3253219E-04  1.7853120E+05
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+  2.4445408E-04  1.7718411E+05
+  2.5064231E-04  1.7650572E+05
+  2.5698719E-04  1.7582426E+05
+  2.6349268E-04  1.7513981E+05
+  2.7016285E-04  1.7445250E+05
+  2.7700186E-04  1.7376240E+05
+  2.8401400E-04  1.7306961E+05
+  2.9120364E-04  1.7237419E+05
+  2.9857527E-04  1.7167623E+05
+  3.0613351E-04  1.7097578E+05
+  3.1388307E-04  1.7027290E+05
+  3.2182881E-04  1.6956765E+05
+  3.2997567E-04  1.6886007E+05
+  3.3832876E-04  1.6815022E+05
+  3.4689330E-04  1.6743811E+05
+  3.5567463E-04  1.6672379E+05
+  3.6467825E-04  1.6600728E+05
+  3.7390978E-04  1.6528860E+05
+  3.8337499E-04  1.6456777E+05
+  3.9307979E-04  1.6384481E+05
+  4.0303025E-04  1.6311972E+05
+  4.1323259E-04  1.6239251E+05
+  4.2369318E-04  1.6166318E+05
+  4.3441856E-04  1.6093173E+05
+  4.4541542E-04  1.6019815E+05
+  4.5669065E-04  1.5946242E+05
+  4.6825129E-04  1.5872455E+05
+  4.8010456E-04  1.5798450E+05
+  4.9225787E-04  1.5724227E+05
+  5.0471881E-04  1.5649782E+05
+  5.1749516E-04  1.5575113E+05
+  5.3059492E-04  1.5500218E+05
+  5.4402626E-04  1.5425093E+05
+  5.5779759E-04  1.5349734E+05
+  5.7191749E-04  1.5274139E+05
+  5.8639480E-04  1.5198302E+05
+  6.0123856E-04  1.5122220E+05
+  6.1645805E-04  1.5045889E+05
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+  4.3994718E+01  2.0075724E-29
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+  4.4402464E+01  1.0858082E-29
+  4.4606596E+01  7.9845414E-30
+  4.4810900E+01  5.8716341E-30
+  4.5015373E+01  4.3187807E-30
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+  4.5629803E+01  1.6503419E-30
diff --git a/docker/elsepa/z_051.dfs b/docker/elsepa/z_051.dfs
new file mode 100644
index 0000000..fd9af82
--- /dev/null
+++ b/docker/elsepa/z_051.dfs
@@ -0,0 +1,471 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 51,  NUMBER OF ELECTRONS = 51,   z_051.den      
+ #  ELECTRONS:   E = 5.0000000E+06 eV
+  0.0000000E+00  2.0168009E-01
+  6.5962141E-06  2.0168065E-01
+  1.0306585E-05  2.0168098E-01
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diff --git a/docker/elsepa/z_052.den b/docker/elsepa/z_052.den
new file mode 100644
index 0000000..4c21eaa
--- /dev/null
+++ b/docker/elsepa/z_052.den
@@ -0,0 +1,766 @@
+ #  Tellurium     -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  1.4502473E-05  2.2662179E+05
+  1.4869605E-05  2.2660705E+05
+  1.5246030E-05  2.2659156E+05
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+  2.0071856E-05  2.2635944E+05
+  2.0579977E-05  2.2633141E+05
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diff --git a/docker/elsepa/z_052.dfs b/docker/elsepa/z_052.dfs
new file mode 100644
index 0000000..920ec53
--- /dev/null
+++ b/docker/elsepa/z_052.dfs
@@ -0,0 +1,475 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 52,  NUMBER OF ELECTRONS = 52,   z_052.den      
+ #  ELECTRONS:   E = 5.0000000E+06 eV
+  0.0000000E+00  1.9706869E-01
+  6.5962141E-06  1.9706931E-01
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diff --git a/docker/elsepa/z_053.den b/docker/elsepa/z_053.den
new file mode 100644
index 0000000..da2e00b
--- /dev/null
+++ b/docker/elsepa/z_053.den
@@ -0,0 +1,752 @@
+ #  Iodine        -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  1.4314493E-05  2.4805592E+05
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diff --git a/docker/elsepa/z_053.dfs b/docker/elsepa/z_053.dfs
new file mode 100644
index 0000000..4068c2b
--- /dev/null
+++ b/docker/elsepa/z_053.dfs
@@ -0,0 +1,477 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 53,  NUMBER OF ELECTRONS = 53,   z_053.den      
+ #  ELECTRONS:   E = 5.0000000E+06 eV
+  0.0000000E+00  1.9137076E-01
+  6.5962141E-06  1.9137143E-01
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diff --git a/docker/elsepa/z_054.den b/docker/elsepa/z_054.den
new file mode 100644
index 0000000..79416ee
--- /dev/null
+++ b/docker/elsepa/z_054.den
@@ -0,0 +1,740 @@
+ #  Xenon         -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  1.4422993E-05  2.7057063E+05
+  1.4788113E-05  2.7055173E+05
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diff --git a/docker/elsepa/z_054.dfs b/docker/elsepa/z_054.dfs
new file mode 100644
index 0000000..f456def
--- /dev/null
+++ b/docker/elsepa/z_054.dfs
@@ -0,0 +1,480 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 54,  NUMBER OF ELECTRONS = 54,   z_054.den      
+ #  ELECTRONS:   E = 5.0000000E+06 eV
+  0.0000000E+00  1.8519023E-01
+  6.5962141E-06  1.8519093E-01
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diff --git a/docker/elsepa/z_055.den b/docker/elsepa/z_055.den
new file mode 100644
index 0000000..870dc01
--- /dev/null
+++ b/docker/elsepa/z_055.den
@@ -0,0 +1,918 @@
+ #  Cesium        -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  1.4488029E-05  2.9510761E+05
+  1.4854795E-05  2.9508623E+05
+  1.5230845E-05  2.9506377E+05
+  1.5616415E-05  2.9504016E+05
+  1.6011746E-05  2.9501536E+05
+  1.6417084E-05  2.9498929E+05
+  1.6832684E-05  2.9496191E+05
+  1.7258805E-05  2.9493314E+05
+  1.7695713E-05  2.9490290E+05
+  1.8143681E-05  2.9487114E+05
+  1.8602990E-05  2.9483777E+05
+  1.9073926E-05  2.9480272E+05
+  1.9556784E-05  2.9476589E+05
+  2.0051865E-05  2.9472720E+05
+  2.0559479E-05  2.9468657E+05
+  2.1079944E-05  2.9464388E+05
+  2.1613584E-05  2.9459904E+05
+  2.2160733E-05  2.9455195E+05
+  2.2721734E-05  2.9450249E+05
+  2.3296936E-05  2.9445055E+05
+  2.3886699E-05  2.9439600E+05
+  2.4491392E-05  2.9433872E+05
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+  2.5747089E-05  2.9421542E+05
+  2.6398878E-05  2.9414912E+05
+  2.7067167E-05  2.9407951E+05
+  2.7752374E-05  2.9400644E+05
+  2.8454927E-05  2.9392973E+05
+  2.9175265E-05  2.9384922E+05
+  2.9913838E-05  2.9376473E+05
+  3.0671108E-05  2.9367606E+05
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diff --git a/docker/elsepa/z_055.dfs b/docker/elsepa/z_055.dfs
new file mode 100644
index 0000000..f04c879
--- /dev/null
+++ b/docker/elsepa/z_055.dfs
@@ -0,0 +1,483 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 55,  NUMBER OF ELECTRONS = 55,   z_055.den      
+ #  ELECTRONS:   E = 5.0000000E+06 eV
+  0.0000000E+00  2.7934037E-01
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diff --git a/docker/elsepa/z_056.den b/docker/elsepa/z_056.den
new file mode 100644
index 0000000..1b56b8b
--- /dev/null
+++ b/docker/elsepa/z_056.den
@@ -0,0 +1,872 @@
+ #  Barium        -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  1.4611824E-05  3.2150060E+05
+  1.4981723E-05  3.2147644E+05
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diff --git a/docker/elsepa/z_056.dfs b/docker/elsepa/z_056.dfs
new file mode 100644
index 0000000..c7d1204
--- /dev/null
+++ b/docker/elsepa/z_056.dfs
@@ -0,0 +1,485 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 56,  NUMBER OF ELECTRONS = 56,   z_056.den      
+ #  ELECTRONS:   E = 5.0000000E+06 eV
+  0.0000000E+00  3.0366914E-01
+  6.5962141E-06  3.0366820E-01
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+  6.2293247E+06  9.9999824E-01
+  6.2632206E+06  9.9999896E-01
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+  6.3305682E+06  1.0000000E+00
+  1.2661136E+07  1.0000000E+00
diff --git a/docker/elsepa/z_057.den b/docker/elsepa/z_057.den
new file mode 100644
index 0000000..d9ca6e0
--- /dev/null
+++ b/docker/elsepa/z_057.den
@@ -0,0 +1,856 @@
+ #  Lanthanum     -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  1.4708071E-05  3.5016295E+05
+  1.5080407E-05  3.5013567E+05
+  1.5462169E-05  3.5010701E+05
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+  1.6254930E-05  3.5004524E+05
+  1.6666425E-05  3.5001198E+05
+  1.7088337E-05  3.4997704E+05
+  1.7520929E-05  3.4994033E+05
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+  1.8419245E-05  3.4986123E+05
+  1.8885529E-05  3.4981866E+05
+  1.9363618E-05  3.4977393E+05
+  1.9853809E-05  3.4972694E+05
+  2.0356410E-05  3.4967758E+05
+  2.0871734E-05  3.4962574E+05
+  2.1400103E-05  3.4957128E+05
+  2.1941848E-05  3.4951407E+05
+  2.2497307E-05  3.4945399E+05
+  2.3066828E-05  3.4939090E+05
+  2.3650766E-05  3.4932463E+05
+  2.4249487E-05  3.4925504E+05
+  2.4863364E-05  3.4918197E+05
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+  2.6138132E-05  3.4902467E+05
+  2.6799820E-05  3.4894009E+05
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+  2.8173873E-05  3.4875808E+05
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diff --git a/docker/elsepa/z_057.dfs b/docker/elsepa/z_057.dfs
new file mode 100644
index 0000000..5c9ae1f
--- /dev/null
+++ b/docker/elsepa/z_057.dfs
@@ -0,0 +1,488 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 57,  NUMBER OF ELECTRONS = 57,   z_057.den      
+ #  ELECTRONS:   E = 5.0000000E+06 eV
+  0.0000000E+00  2.9059979E-01
+  6.5962141E-06  2.9059933E-01
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diff --git a/docker/elsepa/z_058.den b/docker/elsepa/z_058.den
new file mode 100644
index 0000000..2c68ba7
--- /dev/null
+++ b/docker/elsepa/z_058.den
@@ -0,0 +1,866 @@
+ #  Cerium        -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  1.4766779E-05  3.8130828E+05
+  1.5140601E-05  3.8127753E+05
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diff --git a/docker/elsepa/z_058.dfs b/docker/elsepa/z_058.dfs
new file mode 100644
index 0000000..748c44f
--- /dev/null
+++ b/docker/elsepa/z_058.dfs
@@ -0,0 +1,491 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 58,  NUMBER OF ELECTRONS = 58,   z_058.den      
+ #  ELECTRONS:   E = 5.0000000E+06 eV
+  0.0000000E+00  2.7861951E-01
+  6.5962141E-06  2.7861884E-01
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+  6.0923214E+06  9.9999233E-01
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+  6.1952842E+06  9.9999401E-01
+  6.2293247E+06  9.9999472E-01
+  6.2632206E+06  9.9999544E-01
+  6.2969693E+06  9.9999610E-01
+  6.3305682E+06  9.9999669E-01
+  6.3640149E+06  9.9999724E-01
+  6.3973068E+06  9.9999781E-01
+  6.4304413E+06  9.9999847E-01
+  6.4634159E+06  9.9999922E-01
+  6.4962281E+06  1.0000000E+00
+  6.5288754E+06  1.0000000E+00
+  1.3057751E+07  1.0000000E+00
diff --git a/docker/elsepa/z_059.den b/docker/elsepa/z_059.den
new file mode 100644
index 0000000..4eb8018
--- /dev/null
+++ b/docker/elsepa/z_059.den
@@ -0,0 +1,864 @@
+ #  Praseodymium  -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  1.4823292E-05  4.1509079E+05
+  1.5198545E-05  4.1505616E+05
+  1.5583297E-05  4.1501978E+05
+  1.5977789E-05  4.1498154E+05
+  1.6382268E-05  4.1494137E+05
+  1.6796987E-05  4.1489916E+05
+  1.7222204E-05  4.1485481E+05
+  1.7658185E-05  4.1480821E+05
+  1.8105204E-05  4.1475925E+05
+  1.8563538E-05  4.1470781E+05
+  1.9033475E-05  4.1465377E+05
+  1.9515309E-05  4.1459700E+05
+  2.0009341E-05  4.1453737E+05
+  2.0515878E-05  4.1447472E+05
+  2.1035239E-05  4.1440891E+05
+  2.1567748E-05  4.1433979E+05
+  2.2113737E-05  4.1426719E+05
+  2.2673547E-05  4.1419094E+05
+  2.3247530E-05  4.1411086E+05
+  2.3836042E-05  4.1402676E+05
+  2.4439453E-05  4.1393844E+05
+  2.5058139E-05  4.1384570E+05
+  2.5692487E-05  4.1374833E+05
+  2.6342894E-05  4.1364609E+05
+  2.7009766E-05  4.1353875E+05
+  2.7693519E-05  4.1342607E+05
+  2.8394582E-05  4.1330778E+05
+  2.9113392E-05  4.1318362E+05
+  2.9850399E-05  4.1305331E+05
+  3.0606063E-05  4.1291655E+05
+  3.1380857E-05  4.1277303E+05
+  3.2175265E-05  4.1262245E+05
+  3.2989783E-05  4.1246445E+05
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+  3.8328639E-05  4.1134049E+05
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diff --git a/docker/elsepa/z_059.dfs b/docker/elsepa/z_059.dfs
new file mode 100644
index 0000000..6d59423
--- /dev/null
+++ b/docker/elsepa/z_059.dfs
@@ -0,0 +1,493 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 59,  NUMBER OF ELECTRONS = 59,   z_059.den      
+ #  ELECTRONS:   E = 5.0000000E+06 eV
+  0.0000000E+00  2.6733747E-01
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diff --git a/docker/elsepa/z_060.den b/docker/elsepa/z_060.den
new file mode 100644
index 0000000..6400fbc
--- /dev/null
+++ b/docker/elsepa/z_060.den
@@ -0,0 +1,860 @@
+ #  Neodymium     -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  1.4900627E-05  4.5157357E+05
+  1.5277837E-05  4.5153461E+05
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diff --git a/docker/elsepa/z_060.dfs b/docker/elsepa/z_060.dfs
new file mode 100644
index 0000000..1372062
--- /dev/null
+++ b/docker/elsepa/z_060.dfs
@@ -0,0 +1,496 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 60,  NUMBER OF ELECTRONS = 60,   z_060.den      
+ #  ELECTRONS:   E = 5.0000000E+06 eV
+  0.0000000E+00  2.5676511E-01
+  6.5962141E-06  2.5676462E-01
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diff --git a/docker/elsepa/z_061.den b/docker/elsepa/z_061.den
new file mode 100644
index 0000000..e2c0c6f
--- /dev/null
+++ b/docker/elsepa/z_061.den
@@ -0,0 +1,858 @@
+ #  Promethium    -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  1.5071259E-05  4.9048673E+05
+  1.5452789E-05  4.9044292E+05
+  1.5843977E-05  4.9039689E+05
+  1.6245069E-05  4.9034851E+05
+  1.6656314E-05  4.9029769E+05
+  1.7077970E-05  4.9024428E+05
+  1.7510300E-05  4.9018817E+05
+  1.7953575E-05  4.9012921E+05
+  1.8408071E-05  4.9006727E+05
+  1.8874072E-05  4.9000219E+05
+  1.9351871E-05  4.8993383E+05
+  1.9841765E-05  4.8986200E+05
+  2.0344061E-05  4.8978655E+05
+  2.0859072E-05  4.8970730E+05
+  2.1387121E-05  4.8962405E+05
+  2.1928537E-05  4.8953660E+05
+  2.2483659E-05  4.8944476E+05
+  2.3052835E-05  4.8934830E+05
+  2.3636418E-05  4.8924699E+05
+  2.4234776E-05  4.8914060E+05
+  2.4848281E-05  4.8902888E+05
+  2.5477316E-05  4.8891157E+05
+  2.6122276E-05  4.8878839E+05
+  2.6783563E-05  4.8865907E+05
+  2.7461590E-05  4.8852329E+05
+  2.8156781E-05  4.8838076E+05
+  2.8869572E-05  4.8823114E+05
+  2.9600406E-05  4.8807410E+05
+  3.0349742E-05  4.8790928E+05
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diff --git a/docker/elsepa/z_061.dfs b/docker/elsepa/z_061.dfs
new file mode 100644
index 0000000..3da99f0
--- /dev/null
+++ b/docker/elsepa/z_061.dfs
@@ -0,0 +1,498 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 61,  NUMBER OF ELECTRONS = 61,   z_061.den      
+ #  ELECTRONS:   E = 5.0000000E+06 eV
+  0.0000000E+00  2.4682757E-01
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diff --git a/docker/elsepa/z_062.den b/docker/elsepa/z_062.den
new file mode 100644
index 0000000..599dbc4
--- /dev/null
+++ b/docker/elsepa/z_062.den
@@ -0,0 +1,854 @@
+ #  Samarium      -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  1.5517116E-05  5.3060257E+05
+  1.5909933E-05  5.3055333E+05
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diff --git a/docker/elsepa/z_062.dfs b/docker/elsepa/z_062.dfs
new file mode 100644
index 0000000..d57045e
--- /dev/null
+++ b/docker/elsepa/z_062.dfs
@@ -0,0 +1,500 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 62,  NUMBER OF ELECTRONS = 62,   z_062.den      
+ #  ELECTRONS:   E = 5.0000000E+06 eV
+  0.0000000E+00  2.3746371E-01
+  6.5962141E-06  2.3746335E-01
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diff --git a/docker/elsepa/z_063.den b/docker/elsepa/z_063.den
new file mode 100644
index 0000000..216d1b5
--- /dev/null
+++ b/docker/elsepa/z_063.den
@@ -0,0 +1,852 @@
+ #  Europium      -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  1.5635689E-05  5.7621908E+05
+  1.6031508E-05  5.7616383E+05
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diff --git a/docker/elsepa/z_063.dfs b/docker/elsepa/z_063.dfs
new file mode 100644
index 0000000..fdfe214
--- /dev/null
+++ b/docker/elsepa/z_063.dfs
@@ -0,0 +1,503 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 63,  NUMBER OF ELECTRONS = 63,   z_063.den      
+ #  ELECTRONS:   E = 5.0000000E+06 eV
+  0.0000000E+00  2.2862102E-01
+  6.5962141E-06  2.2862072E-01
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diff --git a/docker/elsepa/z_064.den b/docker/elsepa/z_064.den
new file mode 100644
index 0000000..f8d0a43
--- /dev/null
+++ b/docker/elsepa/z_064.den
@@ -0,0 +1,836 @@
+ #  Gadolinium    -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  1.5765898E-05  6.2549538E+05
+  1.6165013E-05  6.2543344E+05
+  1.6574232E-05  6.2536835E+05
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+  1.8317356E-05  6.2507325E+05
+  1.8781061E-05  6.2498990E+05
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+  1.9743985E-05  6.2481032E+05
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+  2.1281725E-05  6.2450547E+05
+  2.1820473E-05  6.2439343E+05
+  2.2372860E-05  6.2427574E+05
+  2.2939230E-05  6.2415212E+05
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+  2.5351764E-05  6.2359235E+05
+  2.5993545E-05  6.2343444E+05
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+  3.0200178E-05  6.2230697E+05
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diff --git a/docker/elsepa/z_064.dfs b/docker/elsepa/z_064.dfs
new file mode 100644
index 0000000..207324a
--- /dev/null
+++ b/docker/elsepa/z_064.dfs
@@ -0,0 +1,505 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 64,  NUMBER OF ELECTRONS = 64,   z_064.den      
+ #  ELECTRONS:   E = 5.0000000E+06 eV
+  0.0000000E+00  2.2115590E-01
+  6.5962141E-06  2.2115585E-01
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diff --git a/docker/elsepa/z_065.den b/docker/elsepa/z_065.den
new file mode 100644
index 0000000..3fa2e98
--- /dev/null
+++ b/docker/elsepa/z_065.den
@@ -0,0 +1,848 @@
+ #  Terbium       -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  1.5561775E-05  6.8195614E+05
+  1.5955722E-05  6.8188676E+05
+  1.6359643E-05  6.8181387E+05
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+  1.8537900E-05  6.8139001E+05
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+  1.9981705E-05  6.8108064E+05
+  2.0487544E-05  6.8096693E+05
+  2.1006187E-05  6.8084747E+05
+  2.1537960E-05  6.8072199E+05
+  2.2083195E-05  6.8059019E+05
+  2.2642233E-05  6.8045175E+05
+  2.3215422E-05  6.8030635E+05
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+  2.4405699E-05  6.7999327E+05
+  2.5023531E-05  6.7982486E+05
+  2.5657003E-05  6.7964801E+05
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+  3.0563793E-05  6.7813687E+05
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diff --git a/docker/elsepa/z_065.dfs b/docker/elsepa/z_065.dfs
new file mode 100644
index 0000000..e78b9bf
--- /dev/null
+++ b/docker/elsepa/z_065.dfs
@@ -0,0 +1,507 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 65,  NUMBER OF ELECTRONS = 65,   z_065.den      
+ #  ELECTRONS:   E = 5.0000000E+06 eV
+  0.0000000E+00  2.1232875E-01
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diff --git a/docker/elsepa/z_066.den b/docker/elsepa/z_066.den
new file mode 100644
index 0000000..b82f0e0
--- /dev/null
+++ b/docker/elsepa/z_066.den
@@ -0,0 +1,846 @@
+ #  Dysprosium    -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  1.5995268E-05  7.3658796E+05
+  1.6400189E-05  7.3651030E+05
+  1.6815361E-05  7.3642870E+05
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+  1.9054297E-05  7.3595426E+05
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+  2.0031229E-05  7.3572914E+05
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+  2.2137927E-05  7.3520653E+05
+  2.2698350E-05  7.3505901E+05
+  2.3272961E-05  7.3490405E+05
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+  2.5720593E-05  7.3420239E+05
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diff --git a/docker/elsepa/z_066.dfs b/docker/elsepa/z_066.dfs
new file mode 100644
index 0000000..7794909
--- /dev/null
+++ b/docker/elsepa/z_066.dfs
@@ -0,0 +1,509 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 66,  NUMBER OF ELECTRONS = 66,   z_066.den      
+ #  ELECTRONS:   E = 5.0000000E+06 eV
+  0.0000000E+00  2.0480801E-01
+  6.5962141E-06  2.0480784E-01
+  1.0306585E-05  2.0480777E-01
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diff --git a/docker/elsepa/z_067.den b/docker/elsepa/z_067.den
new file mode 100644
index 0000000..126b18d
--- /dev/null
+++ b/docker/elsepa/z_067.den
@@ -0,0 +1,844 @@
+ #  Holmium       -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  1.5940816E-05  8.0109122E+05
+  1.6344359E-05  8.0100434E+05
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diff --git a/docker/elsepa/z_067.dfs b/docker/elsepa/z_067.dfs
new file mode 100644
index 0000000..29a4af8
--- /dev/null
+++ b/docker/elsepa/z_067.dfs
@@ -0,0 +1,511 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 67,  NUMBER OF ELECTRONS = 67,   z_067.den      
+ #  ELECTRONS:   E = 5.0000000E+06 eV
+  0.0000000E+00  1.9766106E-01
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diff --git a/docker/elsepa/z_068.den b/docker/elsepa/z_068.den
new file mode 100644
index 0000000..854f697
--- /dev/null
+++ b/docker/elsepa/z_068.den
@@ -0,0 +1,842 @@
+ #  Erbium        -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  1.6081697E-05  8.6853239E+05
+  1.6488806E-05  8.6843527E+05
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diff --git a/docker/elsepa/z_068.dfs b/docker/elsepa/z_068.dfs
new file mode 100644
index 0000000..23d48b9
--- /dev/null
+++ b/docker/elsepa/z_068.dfs
@@ -0,0 +1,513 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 68,  NUMBER OF ELECTRONS = 68,   z_068.den      
+ #  ELECTRONS:   E = 5.0000000E+06 eV
+  0.0000000E+00  1.9086236E-01
+  6.5962141E-06  1.9086226E-01
+  1.0306585E-05  1.9086222E-01
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diff --git a/docker/elsepa/z_069.den b/docker/elsepa/z_069.den
new file mode 100644
index 0000000..5cb73fe
--- /dev/null
+++ b/docker/elsepa/z_069.den
@@ -0,0 +1,840 @@
+ #  Thulium       -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  1.6013056E-05  9.4460207E+05
+  1.6418427E-05  9.4449353E+05
+  1.6834061E-05  9.4437949E+05
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+  2.2723592E-05  9.4246540E+05
+  2.3298841E-05  9.4224888E+05
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diff --git a/docker/elsepa/z_069.dfs b/docker/elsepa/z_069.dfs
new file mode 100644
index 0000000..4c9de16
--- /dev/null
+++ b/docker/elsepa/z_069.dfs
@@ -0,0 +1,515 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 69,  NUMBER OF ELECTRONS = 69,   z_069.den      
+ #  ELECTRONS:   E = 5.0000000E+06 eV
+  0.0000000E+00  1.8438672E-01
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diff --git a/docker/elsepa/z_070.den b/docker/elsepa/z_070.den
new file mode 100644
index 0000000..c06d4ee
--- /dev/null
+++ b/docker/elsepa/z_070.den
@@ -0,0 +1,838 @@
+ #  Ytterbium     -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  1.6307249E-05  1.0212009E+06
+  1.6720068E-05  1.0210798E+06
+  1.7143338E-05  1.0209525E+06
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+  1.8946315E-05  1.0203755E+06
+  1.9425942E-05  1.0202126E+06
+  1.9917711E-05  1.0200414E+06
+  2.0421930E-05  1.0198615E+06
+  2.0938912E-05  1.0196726E+06
+  2.1468982E-05  1.0194741E+06
+  2.2012471E-05  1.0192656E+06
+  2.2569718E-05  1.0190466E+06
+  2.3141072E-05  1.0188165E+06
+  2.3726889E-05  1.0185749E+06
+  2.4327537E-05  1.0183212E+06
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+  2.6222262E-05  1.0174809E+06
+  2.6886079E-05  1.0171723E+06
+  2.7566702E-05  1.0168483E+06
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+  3.0465908E-05  1.0153826E+06
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+  3.2027924E-05  1.0145360E+06
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diff --git a/docker/elsepa/z_070.dfs b/docker/elsepa/z_070.dfs
new file mode 100644
index 0000000..b7e39e8
--- /dev/null
+++ b/docker/elsepa/z_070.dfs
@@ -0,0 +1,517 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 70,  NUMBER OF ELECTRONS = 70,   z_070.den      
+ #  ELECTRONS:   E = 5.0000000E+06 eV
+  0.0000000E+00  1.7821362E-01
+  6.5962141E-06  1.7821357E-01
+  1.0306585E-05  1.7821357E-01
+  1.4841482E-05  1.7821357E-01
+  2.0200906E-05  1.7821357E-01
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+  1.8180815E-04  1.7821387E-01
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diff --git a/docker/elsepa/z_071.den b/docker/elsepa/z_071.den
new file mode 100644
index 0000000..580d55b
--- /dev/null
+++ b/docker/elsepa/z_071.den
@@ -0,0 +1,834 @@
+ #  Lutetium      -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  1.6552925E-05  1.1046518E+06
+  1.6971964E-05  1.1045167E+06
+  1.7401610E-05  1.1043748E+06
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+  2.2909741E-05  1.1022492E+06
+  2.3489702E-05  1.1019926E+06
+  2.4084346E-05  1.1017232E+06
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diff --git a/docker/elsepa/z_071.dfs b/docker/elsepa/z_071.dfs
new file mode 100644
index 0000000..b7fd90d
--- /dev/null
+++ b/docker/elsepa/z_071.dfs
@@ -0,0 +1,519 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 71,  NUMBER OF ELECTRONS = 71,   z_071.den      
+ #  ELECTRONS:   E = 5.0000000E+06 eV
+  0.0000000E+00  1.7504684E-01
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diff --git a/docker/elsepa/z_072.den b/docker/elsepa/z_072.den
new file mode 100644
index 0000000..5233b22
--- /dev/null
+++ b/docker/elsepa/z_072.den
@@ -0,0 +1,808 @@
+ #  Hafnium       -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  1.6438478E-05  1.2020295E+06
+  1.6854619E-05  1.2018787E+06
+  1.7281295E-05  1.2017203E+06
+  1.7718772E-05  1.2015538E+06
+  1.8167324E-05  1.2013789E+06
+  1.8627231E-05  1.2011951E+06
+  1.9098781E-05  1.2010020E+06
+  1.9582268E-05  1.2007991E+06
+  2.0077995E-05  1.2005860E+06
+  2.0586270E-05  1.2003621E+06
+  2.1107413E-05  1.2001268E+06
+  2.1641749E-05  1.1998797E+06
+  2.2189611E-05  1.1996202E+06
+  2.2751342E-05  1.1993476E+06
+  2.3327294E-05  1.1990612E+06
+  2.3917826E-05  1.1987604E+06
+  2.4523307E-05  1.1984446E+06
+  2.5144116E-05  1.1981128E+06
+  2.5780641E-05  1.1977645E+06
+  2.6433279E-05  1.1973986E+06
+  2.7102439E-05  1.1970145E+06
+  2.7788538E-05  1.1966112E+06
+  2.8492007E-05  1.1961878E+06
+  2.9213283E-05  1.1957433E+06
+  2.9952819E-05  1.1952767E+06
+  3.0711076E-05  1.1947869E+06
+  3.1488528E-05  1.1942728E+06
+  3.2285661E-05  1.1937333E+06
+  3.3102974E-05  1.1931671E+06
+  3.3940977E-05  1.1925730E+06
+  3.4800194E-05  1.1919497E+06
+  3.5681162E-05  1.1912958E+06
+  3.6584431E-05  1.1906098E+06
+  3.7510567E-05  1.1898903E+06
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diff --git a/docker/elsepa/z_072.dfs b/docker/elsepa/z_072.dfs
new file mode 100644
index 0000000..3b5e844
--- /dev/null
+++ b/docker/elsepa/z_072.dfs
@@ -0,0 +1,521 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 72,  NUMBER OF ELECTRONS = 72,   z_072.den      
+ #  ELECTRONS:   E = 5.0000000E+06 eV
+  0.0000000E+00  1.6856095E-01
+  6.5962141E-06  1.6856118E-01
+  1.0306585E-05  1.6856134E-01
+  1.4841482E-05  1.6856153E-01
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diff --git a/docker/elsepa/z_073.den b/docker/elsepa/z_073.den
new file mode 100644
index 0000000..bf1d786
--- /dev/null
+++ b/docker/elsepa/z_073.den
@@ -0,0 +1,800 @@
+ #  Tantalum      -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  1.6273885E-05  1.3093146E+06
+  1.6685860E-05  1.3091463E+06
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diff --git a/docker/elsepa/z_073.dfs b/docker/elsepa/z_073.dfs
new file mode 100644
index 0000000..de8f23c
--- /dev/null
+++ b/docker/elsepa/z_073.dfs
@@ -0,0 +1,523 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 73,  NUMBER OF ELECTRONS = 73,   z_073.den      
+ #  ELECTRONS:   E = 5.0000000E+06 eV
+  0.0000000E+00  1.6203952E-01
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diff --git a/docker/elsepa/z_074.den b/docker/elsepa/z_074.den
new file mode 100644
index 0000000..167c105
--- /dev/null
+++ b/docker/elsepa/z_074.den
@@ -0,0 +1,794 @@
+ #  Tungsten      -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  1.6530611E-05  1.4154378E+06
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diff --git a/docker/elsepa/z_074.dfs b/docker/elsepa/z_074.dfs
new file mode 100644
index 0000000..6ca6303
--- /dev/null
+++ b/docker/elsepa/z_074.dfs
@@ -0,0 +1,524 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 74,  NUMBER OF ELECTRONS = 74,   z_074.den      
+ #  ELECTRONS:   E = 5.0000000E+06 eV
+  0.0000000E+00  1.5577502E-01
+  6.5962141E-06  1.5577539E-01
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diff --git a/docker/elsepa/z_075.den b/docker/elsepa/z_075.den
new file mode 100644
index 0000000..f31c200
--- /dev/null
+++ b/docker/elsepa/z_075.den
@@ -0,0 +1,788 @@
+ #  Rhenium       -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  1.6458327E-05  1.5393087E+06
+  1.6874971E-05  1.5390997E+06
+  1.7302162E-05  1.5388801E+06
+  1.7740168E-05  1.5386493E+06
+  1.8189262E-05  1.5384069E+06
+  1.8649724E-05  1.5381522E+06
+  1.9121843E-05  1.5378845E+06
+  1.9605914E-05  1.5376034E+06
+  2.0102239E-05  1.5373080E+06
+  2.0611129E-05  1.5369977E+06
+  2.1132901E-05  1.5366717E+06
+  2.1667881E-05  1.5363292E+06
+  2.2216405E-05  1.5359695E+06
+  2.2778815E-05  1.5355917E+06
+  2.3355462E-05  1.5351949E+06
+  2.3946707E-05  1.5347781E+06
+  2.4552919E-05  1.5343404E+06
+  2.5174478E-05  1.5338807E+06
+  2.5811771E-05  1.5333980E+06
+  2.6465198E-05  1.5328911E+06
+  2.7135165E-05  1.5323589E+06
+  2.7822093E-05  1.5318001E+06
+  2.8526411E-05  1.5312134E+06
+  2.9248558E-05  1.5305975E+06
+  2.9988987E-05  1.5299511E+06
+  3.0748160E-05  1.5292725E+06
+  3.1526550E-05  1.5285603E+06
+  3.2324646E-05  1.5278129E+06
+  3.3142946E-05  1.5270286E+06
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+  3.5724247E-05  1.5244365E+06
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diff --git a/docker/elsepa/z_075.dfs b/docker/elsepa/z_075.dfs
new file mode 100644
index 0000000..b2e253d
--- /dev/null
+++ b/docker/elsepa/z_075.dfs
@@ -0,0 +1,526 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 75,  NUMBER OF ELECTRONS = 75,   z_075.den      
+ #  ELECTRONS:   E = 5.0000000E+06 eV
+  0.0000000E+00  1.4982211E-01
+  6.5962141E-06  1.4982251E-01
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diff --git a/docker/elsepa/z_076.den b/docker/elsepa/z_076.den
new file mode 100644
index 0000000..d0cadfc
--- /dev/null
+++ b/docker/elsepa/z_076.den
@@ -0,0 +1,782 @@
+ #  Osmium        -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  1.6686021E-05  1.6645525E+06
+  1.7108429E-05  1.6643200E+06
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diff --git a/docker/elsepa/z_076.dfs b/docker/elsepa/z_076.dfs
new file mode 100644
index 0000000..ba09784
--- /dev/null
+++ b/docker/elsepa/z_076.dfs
@@ -0,0 +1,528 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 76,  NUMBER OF ELECTRONS = 76,   z_076.den      
+ #  ELECTRONS:   E = 5.0000000E+06 eV
+  0.0000000E+00  1.4418397E-01
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diff --git a/docker/elsepa/z_077.den b/docker/elsepa/z_077.den
new file mode 100644
index 0000000..6abeafc
--- /dev/null
+++ b/docker/elsepa/z_077.den
@@ -0,0 +1,778 @@
+ #  Iridium       -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  1.6635419E-05  1.8096083E+06
+  1.7056546E-05  1.8093492E+06
+  1.7488334E-05  1.8090770E+06
+  1.7931052E-05  1.8087909E+06
+  1.8384978E-05  1.8084904E+06
+  1.8850395E-05  1.8081746E+06
+  1.9327594E-05  1.8078428E+06
+  1.9816874E-05  1.8074943E+06
+  2.0318539E-05  1.8071281E+06
+  2.0832904E-05  1.8067434E+06
+  2.1360291E-05  1.8063393E+06
+  2.1901028E-05  1.8059148E+06
+  2.2455454E-05  1.8054689E+06
+  2.3023915E-05  1.8050006E+06
+  2.3606767E-05  1.8045087E+06
+  2.4204373E-05  1.8039921E+06
+  2.4817108E-05  1.8034496E+06
+  2.5445355E-05  1.8028798E+06
+  2.6089505E-05  1.8022815E+06
+  2.6749963E-05  1.8016532E+06
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diff --git a/docker/elsepa/z_077.dfs b/docker/elsepa/z_077.dfs
new file mode 100644
index 0000000..d7cef43
--- /dev/null
+++ b/docker/elsepa/z_077.dfs
@@ -0,0 +1,530 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 77,  NUMBER OF ELECTRONS = 77,   z_077.den      
+ #  ELECTRONS:   E = 5.0000000E+06 eV
+  0.0000000E+00  1.3884509E-01
+  6.5962141E-06  1.3884554E-01
+  1.0306585E-05  1.3884581E-01
+  1.4841482E-05  1.3884614E-01
+  2.0200906E-05  1.3884654E-01
+  2.6384857E-05  1.3884699E-01
+  3.3393334E-05  1.3884751E-01
+  4.1226338E-05  1.3884810E-01
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+  5.9365927E-05  1.3884945E-01
+  6.9672512E-05  1.3885023E-01
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diff --git a/docker/elsepa/z_078.den b/docker/elsepa/z_078.den
new file mode 100644
index 0000000..7017dc8
--- /dev/null
+++ b/docker/elsepa/z_078.den
@@ -0,0 +1,784 @@
+ #  Platinum      -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  1.6542300E-05  1.9691410E+06
+  1.6961070E-05  1.9688523E+06
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diff --git a/docker/elsepa/z_078.dfs b/docker/elsepa/z_078.dfs
new file mode 100644
index 0000000..f77f9d3
--- /dev/null
+++ b/docker/elsepa/z_078.dfs
@@ -0,0 +1,531 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 78,  NUMBER OF ELECTRONS = 78,   z_078.den      
+ #  ELECTRONS:   E = 5.0000000E+06 eV
+  0.0000000E+00  1.2606227E-01
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diff --git a/docker/elsepa/z_079.den b/docker/elsepa/z_079.den
new file mode 100644
index 0000000..df7a24c
--- /dev/null
+++ b/docker/elsepa/z_079.den
@@ -0,0 +1,780 @@
+ #  Gold          -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  1.6758175E-05  2.1294978E+06
+  1.7182410E-05  2.1291769E+06
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diff --git a/docker/elsepa/z_079.dfs b/docker/elsepa/z_079.dfs
new file mode 100644
index 0000000..2a809e0
--- /dev/null
+++ b/docker/elsepa/z_079.dfs
@@ -0,0 +1,533 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 79,  NUMBER OF ELECTRONS = 79,   z_079.den      
+ #  ELECTRONS:   E = 5.0000000E+06 eV
+  0.0000000E+00  1.2151106E-01
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diff --git a/docker/elsepa/z_080.den b/docker/elsepa/z_080.den
new file mode 100644
index 0000000..b1d7783
--- /dev/null
+++ b/docker/elsepa/z_080.den
@@ -0,0 +1,766 @@
+ #  Mercury       -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  1.6849020E-05  2.3090164E+06
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diff --git a/docker/elsepa/z_080.dfs b/docker/elsepa/z_080.dfs
new file mode 100644
index 0000000..c59c5ec
--- /dev/null
+++ b/docker/elsepa/z_080.dfs
@@ -0,0 +1,535 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 80,  NUMBER OF ELECTRONS = 80,   z_080.den      
+ #  ELECTRONS:   E = 5.0000000E+06 eV
+  0.0000000E+00  1.2443798E-01
+  6.5962141E-06  1.2443845E-01
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diff --git a/docker/elsepa/z_081.den b/docker/elsepa/z_081.den
new file mode 100644
index 0000000..14667fd
--- /dev/null
+++ b/docker/elsepa/z_081.den
@@ -0,0 +1,850 @@
+ #  Thallium      -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  1.6916140E-05  2.5049414E+06
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diff --git a/docker/elsepa/z_081.dfs b/docker/elsepa/z_081.dfs
new file mode 100644
index 0000000..bc114f5
--- /dev/null
+++ b/docker/elsepa/z_081.dfs
@@ -0,0 +1,536 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 81,  NUMBER OF ELECTRONS = 81,   z_081.den      
+ #  ELECTRONS:   E = 5.0000000E+06 eV
+  0.0000000E+00  1.4163597E-01
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diff --git a/docker/elsepa/z_082.den b/docker/elsepa/z_082.den
new file mode 100644
index 0000000..9b04355
--- /dev/null
+++ b/docker/elsepa/z_082.den
@@ -0,0 +1,816 @@
+ #  Lead          -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  1.7010406E-05  2.7160305E+06
+  1.7441026E-05  2.7155893E+06
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diff --git a/docker/elsepa/z_082.dfs b/docker/elsepa/z_082.dfs
new file mode 100644
index 0000000..ddf5301
--- /dev/null
+++ b/docker/elsepa/z_082.dfs
@@ -0,0 +1,537 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 82,  NUMBER OF ELECTRONS = 82,   z_082.den      
+ #  ELECTRONS:   E = 5.0000000E+06 eV
+  0.0000000E+00  1.4644013E-01
+  6.5962141E-06  1.4644049E-01
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diff --git a/docker/elsepa/z_083.den b/docker/elsepa/z_083.den
new file mode 100644
index 0000000..c33fdd0
--- /dev/null
+++ b/docker/elsepa/z_083.den
@@ -0,0 +1,792 @@
+ #  Bismuth       -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  1.7094731E-05  2.9457469E+06
+  1.7527485E-05  2.9452566E+06
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diff --git a/docker/elsepa/z_083.dfs b/docker/elsepa/z_083.dfs
new file mode 100644
index 0000000..58192a5
--- /dev/null
+++ b/docker/elsepa/z_083.dfs
@@ -0,0 +1,539 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 83,  NUMBER OF ELECTRONS = 83,   z_083.den      
+ #  ELECTRONS:   E = 5.0000000E+06 eV
+  0.0000000E+00  1.4739562E-01
+  6.5962141E-06  1.4739603E-01
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diff --git a/docker/elsepa/z_084.den b/docker/elsepa/z_084.den
new file mode 100644
index 0000000..d28eb32
--- /dev/null
+++ b/docker/elsepa/z_084.den
@@ -0,0 +1,774 @@
+ #  Polonium      -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  1.7122944E-05  3.1993667E+06
+  1.7556413E-05  3.1988215E+06
+  1.8000855E-05  3.1982487E+06
+  1.8456548E-05  3.1976468E+06
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+  2.0397636E-05  3.1949188E+06
+  2.0914004E-05  3.1941485E+06
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+  2.2542869E-05  3.1915964E+06
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+  2.3698664E-05  3.1896735E+06
+  2.4298597E-05  3.1886390E+06
+  2.4913718E-05  3.1875525E+06
+  2.5544410E-05  3.1864115E+06
+  2.6191068E-05  3.1852134E+06
+  2.6854096E-05  3.1839553E+06
+  2.7533909E-05  3.1826344E+06
+  2.8230931E-05  3.1812475E+06
+  2.8945599E-05  3.1797915E+06
+  2.9678358E-05  3.1782630E+06
+  3.0429667E-05  3.1766586E+06
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+  3.1989824E-05  3.1732072E+06
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diff --git a/docker/elsepa/z_084.dfs b/docker/elsepa/z_084.dfs
new file mode 100644
index 0000000..09c621e
--- /dev/null
+++ b/docker/elsepa/z_084.dfs
@@ -0,0 +1,541 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 84,  NUMBER OF ELECTRONS = 84,   z_084.den      
+ #  ELECTRONS:   E = 5.0000000E+06 eV
+  0.0000000E+00  1.4654628E-01
+  6.5962141E-06  1.4654674E-01
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diff --git a/docker/elsepa/z_085.den b/docker/elsepa/z_085.den
new file mode 100644
index 0000000..86391dc
--- /dev/null
+++ b/docker/elsepa/z_085.den
@@ -0,0 +1,758 @@
+ #  Astatine      -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  1.7260408E-05  3.4662525E+06
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diff --git a/docker/elsepa/z_085.dfs b/docker/elsepa/z_085.dfs
new file mode 100644
index 0000000..484465d
--- /dev/null
+++ b/docker/elsepa/z_085.dfs
@@ -0,0 +1,542 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 85,  NUMBER OF ELECTRONS = 85,   z_085.den      
+ #  ELECTRONS:   E = 5.0000000E+06 eV
+  0.0000000E+00  1.4472103E-01
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diff --git a/docker/elsepa/z_086.den b/docker/elsepa/z_086.den
new file mode 100644
index 0000000..2f693b8
--- /dev/null
+++ b/docker/elsepa/z_086.den
@@ -0,0 +1,746 @@
+ #  Radon         -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  1.7450523E-05  3.7507617E+06
+  1.7892284E-05  3.7500904E+06
+  1.8345228E-05  3.7493850E+06
+  1.8809639E-05  3.7486439E+06
+  1.9285807E-05  3.7478652E+06
+  1.9774028E-05  3.7470471E+06
+  2.0274609E-05  3.7461877E+06
+  2.0787862E-05  3.7452848E+06
+  2.1314108E-05  3.7443362E+06
+  2.1853676E-05  3.7433399E+06
+  2.2406904E-05  3.7422932E+06
+  2.2974136E-05  3.7411939E+06
+  2.3555727E-05  3.7400391E+06
+  2.4152042E-05  3.7388263E+06
+  2.4763452E-05  3.7375526E+06
+  2.5390341E-05  3.7362149E+06
+  2.6033098E-05  3.7348102E+06
+  2.6692128E-05  3.7333351E+06
+  2.7367840E-05  3.7317863E+06
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diff --git a/docker/elsepa/z_086.dfs b/docker/elsepa/z_086.dfs
new file mode 100644
index 0000000..db1867b
--- /dev/null
+++ b/docker/elsepa/z_086.dfs
@@ -0,0 +1,543 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 86,  NUMBER OF ELECTRONS = 86,   z_086.den      
+ #  ELECTRONS:   E = 5.0000000E+06 eV
+  0.0000000E+00  1.4233352E-01
+  6.5962141E-06  1.4233403E-01
+  1.0306585E-05  1.4233434E-01
+  1.4841482E-05  1.4233472E-01
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diff --git a/docker/elsepa/z_087.den b/docker/elsepa/z_087.den
new file mode 100644
index 0000000..786fbf1
--- /dev/null
+++ b/docker/elsepa/z_087.den
@@ -0,0 +1,904 @@
+ #  Francium      -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  1.7478666E-05  4.0752343E+06
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diff --git a/docker/elsepa/z_087.dfs b/docker/elsepa/z_087.dfs
new file mode 100644
index 0000000..22b7afb
--- /dev/null
+++ b/docker/elsepa/z_087.dfs
@@ -0,0 +1,545 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 87,  NUMBER OF ELECTRONS = 87,   z_087.den      
+ #  ELECTRONS:   E = 5.0000000E+06 eV
+  0.0000000E+00  1.9671526E-01
+  6.5962141E-06  1.9671467E-01
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diff --git a/docker/elsepa/z_088.den b/docker/elsepa/z_088.den
new file mode 100644
index 0000000..ea4989f
--- /dev/null
+++ b/docker/elsepa/z_088.den
@@ -0,0 +1,862 @@
+ #  Radium        -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  1.7559551E-05  4.4227279E+06
+  1.8004073E-05  4.4218993E+06
+  1.8459847E-05  4.4210287E+06
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+  2.1990215E-05  4.4135679E+06
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+  2.3117675E-05  4.4109195E+06
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+  2.4302941E-05  4.4079978E+06
+  2.4918171E-05  4.4064259E+06
+  2.5548976E-05  4.4047752E+06
+  2.6195750E-05  4.4030417E+06
+  2.6858896E-05  4.4012215E+06
+  2.7538831E-05  4.3993102E+06
+  2.8235978E-05  4.3973035E+06
+  2.8950773E-05  4.3951967E+06
+  2.9683663E-05  4.3929851E+06
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diff --git a/docker/elsepa/z_088.dfs b/docker/elsepa/z_088.dfs
new file mode 100644
index 0000000..753a423
--- /dev/null
+++ b/docker/elsepa/z_088.dfs
@@ -0,0 +1,546 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 88,  NUMBER OF ELECTRONS = 88,   z_088.den      
+ #  ELECTRONS:   E = 5.0000000E+06 eV
+  0.0000000E+00  2.1393986E-01
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diff --git a/docker/elsepa/z_089.den b/docker/elsepa/z_089.den
new file mode 100644
index 0000000..096aedb
--- /dev/null
+++ b/docker/elsepa/z_089.den
@@ -0,0 +1,846 @@
+ #  Actinium      -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  1.7584159E-05  4.8075910E+06
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diff --git a/docker/elsepa/z_089.dfs b/docker/elsepa/z_089.dfs
new file mode 100644
index 0000000..a5569b7
--- /dev/null
+++ b/docker/elsepa/z_089.dfs
@@ -0,0 +1,548 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 89,  NUMBER OF ELECTRONS = 89,   z_089.den      
+ #  ELECTRONS:   E = 5.0000000E+06 eV
+  0.0000000E+00  2.1111286E-01
+  6.5962141E-06  2.1111269E-01
+  1.0306585E-05  2.1111262E-01
+  1.4841482E-05  2.1111254E-01
+  2.0200906E-05  2.1111245E-01
+  2.6384857E-05  2.1111234E-01
+  3.3393334E-05  2.1111222E-01
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+  3.0054001E-04  2.1110815E-01
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diff --git a/docker/elsepa/z_090.den b/docker/elsepa/z_090.den
new file mode 100644
index 0000000..eb2fb22
--- /dev/null
+++ b/docker/elsepa/z_090.den
@@ -0,0 +1,824 @@
+ #  Thorium       -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  1.8048860E-05  5.1660460E+06
+  1.8505768E-05  5.1650301E+06
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diff --git a/docker/elsepa/z_090.dfs b/docker/elsepa/z_090.dfs
new file mode 100644
index 0000000..433b68a
--- /dev/null
+++ b/docker/elsepa/z_090.dfs
@@ -0,0 +1,549 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 90,  NUMBER OF ELECTRONS = 90,   z_090.den      
+ #  ELECTRONS:   E = 5.0000000E+06 eV
+  0.0000000E+00  2.0500472E-01
+  6.5962141E-06  2.0500476E-01
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diff --git a/docker/elsepa/z_091.den b/docker/elsepa/z_091.den
new file mode 100644
index 0000000..96849d7
--- /dev/null
+++ b/docker/elsepa/z_091.den
@@ -0,0 +1,836 @@
+ #  Protactinium  -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  1.8078996E-05  5.6155174E+06
+  1.8536667E-05  5.6143889E+06
+  1.9005924E-05  5.6132032E+06
+  1.9487060E-05  5.6119575E+06
+  1.9980377E-05  5.6106487E+06
+  2.0486181E-05  5.6092736E+06
+  2.1004790E-05  5.6078291E+06
+  2.1536528E-05  5.6063115E+06
+  2.2081727E-05  5.6047174E+06
+  2.2640727E-05  5.6030428E+06
+  2.3213878E-05  5.6012839E+06
+  2.3801539E-05  5.5994364E+06
+  2.4404076E-05  5.5974959E+06
+  2.5021867E-05  5.5954579E+06
+  2.5655297E-05  5.5933176E+06
+  2.6304762E-05  5.5910700E+06
+  2.6970669E-05  5.5887097E+06
+  2.7653432E-05  5.5862314E+06
+  2.8353480E-05  5.5836292E+06
+  2.9071250E-05  5.5808972E+06
+  2.9807190E-05  5.5780290E+06
+  3.0561760E-05  5.5750181E+06
+  3.1335433E-05  5.5718577E+06
+  3.2128690E-05  5.5685404E+06
+  3.2942029E-05  5.5650589E+06
+  3.3775958E-05  5.5614054E+06
+  3.4630997E-05  5.5575716E+06
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diff --git a/docker/elsepa/z_091.dfs b/docker/elsepa/z_091.dfs
new file mode 100644
index 0000000..7fe67bd
--- /dev/null
+++ b/docker/elsepa/z_091.dfs
@@ -0,0 +1,550 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 91,  NUMBER OF ELECTRONS = 91,   z_091.den      
+ #  ELECTRONS:   E = 5.0000000E+06 eV
+  0.0000000E+00  1.9718856E-01
+  6.5962141E-06  1.9718854E-01
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diff --git a/docker/elsepa/z_092.den b/docker/elsepa/z_092.den
new file mode 100644
index 0000000..a0e1862
--- /dev/null
+++ b/docker/elsepa/z_092.den
@@ -0,0 +1,834 @@
+ #  Uranium       -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  1.8252002E-05  6.0815974E+06
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diff --git a/docker/elsepa/z_092.dfs b/docker/elsepa/z_092.dfs
new file mode 100644
index 0000000..9e61e81
--- /dev/null
+++ b/docker/elsepa/z_092.dfs
@@ -0,0 +1,551 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 92,  NUMBER OF ELECTRONS = 92,   z_092.den      
+ #  ELECTRONS:   E = 5.0000000E+06 eV
+  0.0000000E+00  1.9083491E-01
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diff --git a/docker/elsepa/z_093.den b/docker/elsepa/z_093.den
new file mode 100644
index 0000000..1f04406
--- /dev/null
+++ b/docker/elsepa/z_093.den
@@ -0,0 +1,834 @@
+ #  Neptunium     -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  1.8236599E-05  6.6221015E+06
+  1.8698259E-05  6.6207114E+06
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diff --git a/docker/elsepa/z_093.dfs b/docker/elsepa/z_093.dfs
new file mode 100644
index 0000000..13ab340
--- /dev/null
+++ b/docker/elsepa/z_093.dfs
@@ -0,0 +1,553 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 93,  NUMBER OF ELECTRONS = 93,   z_093.den      
+ #  ELECTRONS:   E = 5.0000000E+06 eV
+  0.0000000E+00  1.8484314E-01
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diff --git a/docker/elsepa/z_094.den b/docker/elsepa/z_094.den
new file mode 100644
index 0000000..b2713f7
--- /dev/null
+++ b/docker/elsepa/z_094.den
@@ -0,0 +1,840 @@
+ #  Plutonium     -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  1.8308346E-05  7.1946762E+06
+  1.8771823E-05  7.1931333E+06
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diff --git a/docker/elsepa/z_094.dfs b/docker/elsepa/z_094.dfs
new file mode 100644
index 0000000..bcc8d6d
--- /dev/null
+++ b/docker/elsepa/z_094.dfs
@@ -0,0 +1,554 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 94,  NUMBER OF ELECTRONS = 94,   z_094.den      
+ #  ELECTRONS:   E = 5.0000000E+06 eV
+  0.0000000E+00  1.7597836E-01
+  6.5962141E-06  1.7597836E-01
+  1.0306585E-05  1.7597838E-01
+  1.4841482E-05  1.7597841E-01
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diff --git a/docker/elsepa/z_095.den b/docker/elsepa/z_095.den
new file mode 100644
index 0000000..1f84fac
--- /dev/null
+++ b/docker/elsepa/z_095.den
@@ -0,0 +1,836 @@
+ #  Americium     -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  1.8401045E-05  7.8138555E+06
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diff --git a/docker/elsepa/z_095.dfs b/docker/elsepa/z_095.dfs
new file mode 100644
index 0000000..d9421a9
--- /dev/null
+++ b/docker/elsepa/z_095.dfs
@@ -0,0 +1,555 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 95,  NUMBER OF ELECTRONS = 95,   z_095.den      
+ #  ELECTRONS:   E = 5.0000000E+06 eV
+  0.0000000E+00  1.7045632E-01
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diff --git a/docker/elsepa/z_096.den b/docker/elsepa/z_096.den
new file mode 100644
index 0000000..f1183d3
--- /dev/null
+++ b/docker/elsepa/z_096.den
@@ -0,0 +1,838 @@
+ #  Curium        -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  1.8486005E-05  8.4903168E+06
+  1.8953979E-05  8.4884173E+06
+  1.9433800E-05  8.4864215E+06
+  1.9925768E-05  8.4843246E+06
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diff --git a/docker/elsepa/z_096.dfs b/docker/elsepa/z_096.dfs
new file mode 100644
index 0000000..196f1f3
--- /dev/null
+++ b/docker/elsepa/z_096.dfs
@@ -0,0 +1,556 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 96,  NUMBER OF ELECTRONS = 96,   z_096.den      
+ #  ELECTRONS:   E = 5.0000000E+06 eV
+  0.0000000E+00  1.6871824E-01
+  6.5962141E-06  1.6871839E-01
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diff --git a/docker/elsepa/z_097.den b/docker/elsepa/z_097.den
new file mode 100644
index 0000000..6b7e9e5
--- /dev/null
+++ b/docker/elsepa/z_097.den
@@ -0,0 +1,840 @@
+ #  Berkelium     -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  1.8486005E-05  9.2516171E+06
+  1.8953979E-05  9.2495052E+06
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diff --git a/docker/elsepa/z_097.dfs b/docker/elsepa/z_097.dfs
new file mode 100644
index 0000000..8a9a5dd
--- /dev/null
+++ b/docker/elsepa/z_097.dfs
@@ -0,0 +1,557 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 97,  NUMBER OF ELECTRONS = 97,   z_097.den      
+ #  ELECTRONS:   E = 5.0000000E+06 eV
+  0.0000000E+00  1.6388250E-01
+  6.5962141E-06  1.6388266E-01
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diff --git a/docker/elsepa/z_098.den b/docker/elsepa/z_098.den
new file mode 100644
index 0000000..700cd88
--- /dev/null
+++ b/docker/elsepa/z_098.den
@@ -0,0 +1,830 @@
+ #  Californium   -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  1.8584548E-05  1.0053137E+07
+  1.9055017E-05  1.0050794E+07
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diff --git a/docker/elsepa/z_098.dfs b/docker/elsepa/z_098.dfs
new file mode 100644
index 0000000..47d0612
--- /dev/null
+++ b/docker/elsepa/z_098.dfs
@@ -0,0 +1,559 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 98,  NUMBER OF ELECTRONS = 98,   z_098.den      
+ #  ELECTRONS:   E = 5.0000000E+06 eV
+  0.0000000E+00  1.5529185E-01
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diff --git a/docker/elsepa/z_099.den b/docker/elsepa/z_099.den
new file mode 100644
index 0000000..788c8ae
--- /dev/null
+++ b/docker/elsepa/z_099.den
@@ -0,0 +1,828 @@
+ #  Einsteinium   -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  1.8609000E-05  1.0953225E+07
+  1.9080088E-05  1.0950621E+07
+  1.9563101E-05  1.0947885E+07
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+  2.2167892E-05  1.0931986E+07
+  2.2729074E-05  1.0928309E+07
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+  2.4499304E-05  1.0916128E+07
+  2.5119506E-05  1.0911653E+07
+  2.5755407E-05  1.0906953E+07
+  2.6407407E-05  1.0902018E+07
+  2.7075912E-05  1.0896835E+07
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+  2.9184690E-05  1.0879681E+07
+  2.9923502E-05  1.0873384E+07
+  3.0681016E-05  1.0866773E+07
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diff --git a/docker/elsepa/z_099.dfs b/docker/elsepa/z_099.dfs
new file mode 100644
index 0000000..a3f225c
--- /dev/null
+++ b/docker/elsepa/z_099.dfs
@@ -0,0 +1,560 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ= 99,  NUMBER OF ELECTRONS = 99,   z_099.den      
+ #  ELECTRONS:   E = 5.0000000E+06 eV
+  0.0000000E+00  1.5064138E-01
+  6.5962141E-06  1.5064151E-01
+  1.0306585E-05  1.5064160E-01
+  1.4841482E-05  1.5064171E-01
+  2.0200906E-05  1.5064184E-01
+  2.6384857E-05  1.5064200E-01
+  3.3393334E-05  1.5064217E-01
+  4.1226338E-05  1.5064237E-01
+  4.9883869E-05  1.5064260E-01
+  5.9365927E-05  1.5064284E-01
+  6.9672512E-05  1.5064311E-01
+  8.0803623E-05  1.5064340E-01
+  9.2759261E-05  1.5064372E-01
+  1.0553943E-04  1.5064405E-01
+  1.1914412E-04  1.5064441E-01
+  1.3357334E-04  1.5064479E-01
+  1.4882708E-04  1.5064520E-01
+  1.6490535E-04  1.5064562E-01
+  1.8180815E-04  1.5064607E-01
+  1.9953548E-04  1.5064654E-01
+  2.1808733E-04  1.5064704E-01
+  2.3746371E-04  1.5064755E-01
+  2.5766461E-04  1.5064809E-01
+  2.7869005E-04  1.5064865E-01
+  3.0054001E-04  1.5064924E-01
+  3.2321449E-04  1.5064984E-01
+  3.4671350E-04  1.5065047E-01
+  3.7103704E-04  1.5065113E-01
+  3.9618511E-04  1.5065180E-01
+  4.2215770E-04  1.5065250E-01
+  4.4895482E-04  1.5065322E-01
+  4.7657647E-04  1.5065396E-01
+  5.0502264E-04  1.5065472E-01
+  5.3429334E-04  1.5065551E-01
+  5.6438857E-04  1.5065632E-01
+  5.9530832E-04  1.5065715E-01
+  6.2705260E-04  1.5065801E-01
+  6.5962141E-04  1.5065889E-01
+  1.0306585E-03  1.5066891E-01
+  1.4841482E-03  1.5068119E-01
+  2.0200906E-03  1.5069574E-01
+  2.6384856E-03  1.5071255E-01
+  3.3393334E-03  1.5073163E-01
+  4.1226338E-03  1.5075299E-01
+  4.9883869E-03  1.5077662E-01
+  5.9365927E-03  1.5080253E-01
+  6.9672512E-03  1.5083073E-01
+  8.0803623E-03  1.5086123E-01
+  9.2759261E-03  1.5089402E-01
+  1.0553943E-02  1.5092911E-01
+  1.1914412E-02  1.5096652E-01
+  1.3357334E-02  1.5100625E-01
+  1.4882708E-02  1.5104830E-01
+  1.6490535E-02  1.5109268E-01
+  1.8180815E-02  1.5113940E-01
+  1.9953548E-02  1.5118848E-01
+  2.1808733E-02  1.5123992E-01
+  2.3746371E-02  1.5129372E-01
+  2.5766461E-02  1.5134990E-01
+  2.7869005E-02  1.5140848E-01
+  3.0054001E-02  1.5146945E-01
+  3.2321449E-02  1.5153284E-01
+  3.4671350E-02  1.5159865E-01
+  3.7103704E-02  1.5166689E-01
+  3.9618511E-02  1.5173758E-01
+  4.2215770E-02  1.5181073E-01
+  4.4895482E-02  1.5188636E-01
+  4.7657647E-02  1.5196447E-01
+  5.0502264E-02  1.5204509E-01
+  5.3429334E-02  1.5212821E-01
+  5.6438857E-02  1.5221387E-01
+  5.9530832E-02  1.5230208E-01
+  6.2705260E-02  1.5239284E-01
+  6.5962141E-02  1.5248618E-01
+  1.0306585E-01  1.5356482E-01
+  1.4841482E-01  1.5492003E-01
+  2.0200906E-01  1.5657072E-01
+  2.6384856E-01  1.5853596E-01
+  3.3393334E-01  1.6083321E-01
+  4.1226338E-01  1.6347667E-01
+  4.9883868E-01  1.6647595E-01
+  5.9365926E-01  1.6983504E-01
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+  8.0803620E-01  1.7761811E-01
+  9.2759258E-01  1.8201982E-01
+  1.0553942E+00  1.8673789E-01
+  1.1914411E+00  1.9174908E-01
+  1.3357333E+00  1.9702700E-01
+  1.4882707E+00  2.0254312E-01
+  1.6490534E+00  2.0826767E-01
+  1.8180814E+00  2.1417046E-01
+  1.9953546E+00  2.2022155E-01
+  2.1808731E+00  2.2639188E-01
+  2.3746369E+00  2.3265368E-01
+  2.5766459E+00  2.3898089E-01
+  2.7869002E+00  2.4534928E-01
+  3.0053997E+00  2.5173669E-01
+  3.2321445E+00  2.5812299E-01
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diff --git a/docker/elsepa/z_100.den b/docker/elsepa/z_100.den
new file mode 100644
index 0000000..81f7f3d
--- /dev/null
+++ b/docker/elsepa/z_100.den
@@ -0,0 +1,826 @@
+ #  Fermium       -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  1.8633448E-05  1.1938147E+07
+  1.9105155E-05  1.1935252E+07
+  1.9588804E-05  1.1932211E+07
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+  2.5789245E-05  1.1886715E+07
+  2.6442101E-05  1.1881229E+07
+  2.7111484E-05  1.1875469E+07
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+  2.9223033E-05  1.1856403E+07
+  2.9962815E-05  1.1849404E+07
+  3.0721325E-05  1.1842056E+07
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diff --git a/docker/elsepa/z_100.dfs b/docker/elsepa/z_100.dfs
new file mode 100644
index 0000000..8cbb6ea
--- /dev/null
+++ b/docker/elsepa/z_100.dfs
@@ -0,0 +1,561 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ=100,  NUMBER OF ELECTRONS =100,   z_100.den      
+ #  ELECTRONS:   E = 5.0000000E+06 eV
+  0.0000000E+00  1.4616969E-01
+  6.5962141E-06  1.4616983E-01
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+  8.2716960E+06  1.0000000E+00
+  1.6543392E+07  1.0000000E+00
diff --git a/docker/elsepa/z_101.den b/docker/elsepa/z_101.den
new file mode 100644
index 0000000..06eb1b9
--- /dev/null
+++ b/docker/elsepa/z_101.den
@@ -0,0 +1,824 @@
+ #  Mendelevium   -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  1.8754245E-05  1.2973905E+07
+  1.9229010E-05  1.2970694E+07
+  1.9715793E-05  1.2967322E+07
+  2.0214900E-05  1.2963779E+07
+  2.0726642E-05  1.2960056E+07
+  2.1251338E-05  1.2956146E+07
+  2.1789317E-05  1.2952037E+07
+  2.2340915E-05  1.2947722E+07
+  2.2906476E-05  1.2943189E+07
+  2.3486355E-05  1.2938428E+07
+  2.4080914E-05  1.2933427E+07
+  2.4690524E-05  1.2928175E+07
+  2.5315566E-05  1.2922658E+07
+  2.5956430E-05  1.2916865E+07
+  2.6613519E-05  1.2910782E+07
+  2.7287241E-05  1.2904394E+07
+  2.7978019E-05  1.2897687E+07
+  2.8686284E-05  1.2890645E+07
+  2.9412479E-05  1.2883251E+07
+  3.0157057E-05  1.2875490E+07
+  3.0920484E-05  1.2867342E+07
+  3.1703238E-05  1.2858790E+07
+  3.2505806E-05  1.2849814E+07
+  3.3328692E-05  1.2840395E+07
+  3.4172409E-05  1.2830510E+07
+  3.5037484E-05  1.2820138E+07
+  3.5924459E-05  1.2809256E+07
+  3.6833888E-05  1.2797840E+07
+  3.7766339E-05  1.2785865E+07
+  3.8722395E-05  1.2773305E+07
+  3.9702653E-05  1.2760133E+07
+  4.0707726E-05  1.2746321E+07
+  4.1738243E-05  1.2731840E+07
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diff --git a/docker/elsepa/z_101.dfs b/docker/elsepa/z_101.dfs
new file mode 100644
index 0000000..fd78024
--- /dev/null
+++ b/docker/elsepa/z_101.dfs
@@ -0,0 +1,562 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ=101,  NUMBER OF ELECTRONS =101,   z_101.den      
+ #  ELECTRONS:   E = 5.0000000E+06 eV
+  0.0000000E+00  1.4186715E-01
+  6.5962141E-06  1.4186731E-01
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diff --git a/docker/elsepa/z_102.den b/docker/elsepa/z_102.den
new file mode 100644
index 0000000..e5b1301
--- /dev/null
+++ b/docker/elsepa/z_102.den
@@ -0,0 +1,822 @@
+ #  Nobelium      -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  1.8777976E-05  1.4150372E+07
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diff --git a/docker/elsepa/z_102.dfs b/docker/elsepa/z_102.dfs
new file mode 100644
index 0000000..827ed34
--- /dev/null
+++ b/docker/elsepa/z_102.dfs
@@ -0,0 +1,563 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ=102,  NUMBER OF ELECTRONS =102,   z_102.den      
+ #  ELECTRONS:   E = 5.0000000E+06 eV
+  0.0000000E+00  1.3771993E-01
+  6.5962141E-06  1.3772011E-01
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diff --git a/docker/elsepa/z_103.den b/docker/elsepa/z_103.den
new file mode 100644
index 0000000..50dcf98
--- /dev/null
+++ b/docker/elsepa/z_103.den
@@ -0,0 +1,866 @@
+ #  Lawrencium    -neutral atom                                            
+ #  ELECTRON DENSITY
+ #      R           RHO(R)
+  1.8802052E-05  1.5439818E+07
+  1.9278027E-05  1.5435848E+07
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diff --git a/docker/elsepa/z_103.dfs b/docker/elsepa/z_103.dfs
new file mode 100644
index 0000000..1b7ea89
--- /dev/null
+++ b/docker/elsepa/z_103.dfs
@@ -0,0 +1,564 @@
+ #  HIGH-ENERGY SCREENING FUNCTION (Q**2,F)
+ #  IZ=103,  NUMBER OF ELECTRONS =103,   z_103.den      
+ #  ELECTRONS:   E = 5.0000000E+06 eV
+  0.0000000E+00  1.3976497E-01
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diff --git a/docker/elsepa/zn.in b/docker/elsepa/zn.in
new file mode 100644
index 0000000..c345043
--- /dev/null
+++ b/docker/elsepa/zn.in
@@ -0,0 +1,17 @@
+IZ      30         atomic number                               [none]
+MNUCL   3          rho_n (1=P, 2=U, 3=F, 4=Uu)                  [  3]
+NELEC   30         number of bound electrons                    [ IZ]
+MELEC   4          rho_e (1=TFM, 2=TFD, 3=DHFS, 4=DF, 5=file)   [  4]
+MUFFIN  0          0=free atom, 1=muffin-tin model              [  0]
+RMUF    0          muffin-tin radius (cm)                  [measured]
+IELEC  -1          -1=electron, +1=positron                     [ -1]
+MEXCH   1          V_ex (0=none, 1=FM, 2=TF, 3=RT)              [  1]
+MCPOL   2          V_cp (0=none, 1=B, 2=LDA)                    [  2]
+VPOLA  -1          atomic polarizability (cm**3)           [measured]
+VPOLB  -1          b_pol parameter                          [default]
+MABS    1          W_abs (0=none, 1=LDA)                        [  1]
+VABSA   2.00       absorption-potential strength, Aabs          [2.0]
+VABSD  -1.0        energy gap DELTA (eV)                    [default]
+IHEF    2          high-E factorization (0=no, 1=yes, 2=Born)   [  2]
+EV      1.000E3    kinetic energy (eV)                         [none]
+
diff --git a/run_elsepa.sh b/run_elsepa.sh
new file mode 100644
index 0000000..34cc30a
--- /dev/null
+++ b/run_elsepa.sh
@@ -0,0 +1,11 @@
+#!/bin/bash
+set -e
+
+echo " =>    Moving to docker directory..."
+cd docker
+
+
+echo "  =>  Running ELSEPA container..."
+docker run -it \
+  -v "$(pwd)":/input \
+  elsepa
\ No newline at end of file