diff --git a/adus_v1_0.tar.gz b/adus_v1_0.tar.gz new file mode 100644 index 0000000..d1a8ef4 Binary files /dev/null and b/adus_v1_0.tar.gz differ 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 c032eca..2669605 100644 --- a/docker/Dockerfile +++ b/docker/Dockerfile @@ -1,15 +1,25 @@ -FROM debian:8 -MAINTAINER Johan Hidding +# Use a modern supported Debian version +FROM debian:bullseye -# fortran compiler +LABEL maintainer="Johan Hidding " + +# 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 the already-unzipped elsepa folder directly +COPY elsepa /opt/elsepa -# compile +# Set working directory WORKDIR /opt/elsepa -RUN f77 -O3 elscata.f -o elscata && f77 -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>> 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 + 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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 + 1.3321578E-04 1.3855528E+01 + 1.3658811E-04 1.3855104E+01 + 1.4004580E-04 1.3854673E+01 + 1.4359103E-04 1.3854233E+01 + 1.4722600E-04 1.3853785E+01 + 1.5095299E-04 1.3853329E+01 + 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 + 2.4273232E-04 1.3842814E+01 + 2.4887696E-04 1.3842147E+01 + 2.5517715E-04 1.3841467E+01 + 2.6163682E-04 1.3840774E+01 + 2.6826001E-04 1.3840067E+01 + 2.7505086E-04 1.3839345E+01 + 2.8201361E-04 1.3838609E+01 + 2.8915261E-04 1.3837859E+01 + 2.9647233E-04 1.3837093E+01 + 3.0397733E-04 1.3836311E+01 + 3.1167231E-04 1.3835513E+01 + 3.1956208E-04 1.3834700E+01 + 3.2765157E-04 1.3833869E+01 + 3.3594583E-04 1.3833021E+01 + 3.4445005E-04 1.3832156E+01 + 3.5316954E-04 1.3831272E+01 + 3.6210974E-04 1.3830371E+01 + 3.7127625E-04 1.3829450E+01 + 3.8067480E-04 1.3828510E+01 + 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 + 4.4227829E-04 1.3822435E+01 + 4.5347411E-04 1.3821345E+01 + 4.6495333E-04 1.3820232E+01 + 4.7672312E-04 1.3819095E+01 + 4.8879083E-04 1.3817933E+01 + 5.0116401E-04 1.3816745E+01 + 5.1385039E-04 1.3815532E+01 + 5.2685788E-04 1.3814292E+01 + 5.4019464E-04 1.3813025E+01 + 5.5386897E-04 1.3811729E+01 + 5.6788943E-04 1.3810406E+01 + 5.8226479E-04 1.3809052E+01 + 5.9700401E-04 1.3807669E+01 + 6.1211631E-04 1.3806255E+01 + 6.2761114E-04 1.3804809E+01 + 6.4349817E-04 1.3803331E+01 + 6.5978733E-04 1.3801819E+01 + 6.7648879E-04 1.3800274E+01 + 6.9361300E-04 1.3798693E+01 + 7.1117065E-04 1.3797077E+01 + 7.2917271E-04 1.3795425E+01 + 7.4763042E-04 1.3793734E+01 + 7.6655532E-04 1.3792005E+01 + 7.8595924E-04 1.3790237E+01 + 8.0585429E-04 1.3788428E+01 + 8.2625290E-04 1.3786578E+01 + 8.4716782E-04 1.3784685E+01 + 8.6861212E-04 1.3782749E+01 + 8.9059918E-04 1.3780768E+01 + 9.1314274E-04 1.3778741E+01 + 9.3625690E-04 1.3776668E+01 + 9.5995608E-04 1.3774546E+01 + 9.8425509E-04 1.3772375E+01 + 1.0091691E-03 1.3770154E+01 + 1.0347137E-03 1.3767880E+01 + 1.0609048E-03 1.3765554E+01 + 1.0877588E-03 1.3763174E+01 + 1.1152925E-03 1.3760737E+01 + 1.1435231E-03 1.3758244E+01 + 1.1724681E-03 1.3755692E+01 + 1.2021457E-03 1.3753080E+01 + 1.2325744E-03 1.3750407E+01 + 1.2637732E-03 1.3747670E+01 + 1.2957617E-03 1.3744869E+01 + 1.3285597E-03 1.3742002E+01 + 1.3621877E-03 1.3739067E+01 + 1.3966669E-03 1.3736063E+01 + 1.4320186E-03 1.3732987E+01 + 1.4682650E-03 1.3729838E+01 + 1.5054287E-03 1.3726615E+01 + 1.5435329E-03 1.3723315E+01 + 1.5826015E-03 1.3719936E+01 + 1.6226587E-03 1.3716477E+01 + 1.6637297E-03 1.3712935E+01 + 1.7058400E-03 1.3709309E+01 + 1.7490160E-03 1.3705596E+01 + 1.7932846E-03 1.3701794E+01 + 1.8386735E-03 1.3697902E+01 + 1.8852110E-03 1.3693916E+01 + 1.9329261E-03 1.3689835E+01 + 1.9818486E-03 1.3685655E+01 + 2.0320092E-03 1.3681376E+01 + 2.0834390E-03 1.3676994E+01 + 2.1361703E-03 1.3672506E+01 + 2.1902358E-03 1.3667911E+01 + 2.2456695E-03 1.3663205E+01 + 2.3025058E-03 1.3658386E+01 + 2.3607802E-03 1.3653451E+01 + 2.4205292E-03 1.3648397E+01 + 2.4817900E-03 1.3643221E+01 + 2.5446008E-03 1.3637920E+01 + 2.6090009E-03 1.3632492E+01 + 2.6750304E-03 1.3626933E+01 + 2.7427306E-03 1.3621239E+01 + 2.8121436E-03 1.3615409E+01 + 2.8833128E-03 1.3609437E+01 + 2.9562827E-03 1.3603322E+01 + 3.0310986E-03 1.3597058E+01 + 3.1078074E-03 1.3590644E+01 + 3.1864569E-03 1.3584074E+01 + 3.2670961E-03 1.3577346E+01 + 3.3497753E-03 1.3570455E+01 + 3.4345462E-03 1.3563398E+01 + 3.5214615E-03 1.3556170E+01 + 3.6105756E-03 1.3548768E+01 + 3.7019439E-03 1.3541186E+01 + 3.7956235E-03 1.3533422E+01 + 3.8916728E-03 1.3525470E+01 + 3.9901516E-03 1.3517326E+01 + 4.0911215E-03 1.3508986E+01 + 4.1946453E-03 1.3500444E+01 + 4.3007876E-03 1.3491696E+01 + 4.4096146E-03 1.3482736E+01 + 4.5211941E-03 1.3473561E+01 + 4.6355956E-03 1.3464164E+01 + 4.7528905E-03 1.3454541E+01 + 4.8731519E-03 1.3444686E+01 + 4.9964547E-03 1.3434593E+01 + 5.1228758E-03 1.3424258E+01 + 5.2524939E-03 1.3413673E+01 + 5.3853899E-03 1.3402834E+01 + 5.5216465E-03 1.3391735E+01 + 5.6613485E-03 1.3380368E+01 + 5.8045831E-03 1.3368729E+01 + 5.9514394E-03 1.3356810E+01 + 6.1020089E-03 1.3344605E+01 + 6.2563854E-03 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6.6141089E-17 + 3.0754399E+01 5.2623931E-17 + 3.0943198E+01 4.1852797E-17 + 3.1132278E+01 3.3273331E-17 + 3.1321638E+01 2.6442345E-17 + 3.1511275E+01 2.1005686E-17 + 3.1701188E+01 1.6680469E-17 + 3.1891374E+01 1.3240837E-17 + 3.2081831E+01 1.0506538E-17 + 3.2272557E+01 8.3337815E-18 + 3.2463550E+01 6.6079100E-18 + 3.2654809E+01 5.2375344E-18 + 3.2846330E+01 4.1498426E-18 + 3.3038112E+01 3.2868473E-18 + 3.3230153E+01 2.6023866E-18 + 3.3422451E+01 2.0597269E-18 + 3.3615004E+01 1.6296494E-18 + 3.3807811E+01 1.2889219E-18 + 3.4000869E+01 1.0190794E-18 + 3.4194176E+01 8.0545194E-19 + 3.4387731E+01 6.3638877E-19 + 3.4581532E+01 5.0264085E-19 + 3.4775577E+01 3.9686843E-19 + 3.4969863E+01 3.1324916E-19 + 3.5164390E+01 2.4716612E-19 + 3.5359156E+01 1.9495964E-19 + 3.5554158E+01 1.5372988E-19 + 3.5749396E+01 1.2117994E-19 + 3.5944867E+01 9.5491135E-20 + 3.6140569E+01 7.5223981E-20 + 3.6336502E+01 5.9239517E-20 + 3.6532662E+01 4.6636900E-20 + 3.6729050E+01 3.6703864E-20 + 3.6925662E+01 2.8877452E-20 + 3.7122498E+01 2.2712862E-20 + 3.7319555E+01 1.7858780E-20 + 3.7516833E+01 1.4037817E-20 + 3.7714329E+01 1.1031033E-20 + 3.7912042E+01 8.6656780E-21 + 3.8109970E+01 6.8054936E-21 + 3.8308113E+01 5.3430391E-21 + 3.8506468E+01 4.1936253E-21 + 3.8705033E+01 3.2905187E-21 + 3.8903808E+01 2.5811513E-21 + 3.9102791E+01 2.0241273E-21 + 3.9301981E+01 1.5868590E-21 + 3.9501375E+01 1.2437006E-21 + 3.9700973E+01 9.7447626E-22 + 3.9900773E+01 7.6331785E-22 + 4.0100773E+01 5.9774943E-22 + 4.0300973E+01 4.6796499E-22 + 4.0501371E+01 3.6625945E-22 + 4.0701966E+01 2.8658035E-22 + 4.0902755E+01 2.2417486E-22 + 4.1103739E+01 1.7531179E-22 + 4.1304915E+01 1.3706289E-22 + 4.1506282E+01 1.0713071E-22 + 4.1707839E+01 8.3713245E-23 + 4.1909584E+01 6.5397518E-23 + 4.2111517E+01 5.1075898E-23 + 4.2313636E+01 3.9880369E-23 + 4.2515939E+01 3.1130886E-23 + 4.2718426E+01 2.4294821E-23 + 4.2921095E+01 1.8955121E-23 + 4.3123945E+01 1.4785320E-23 + 4.3326975E+01 1.1529946E-23 + 4.3530184E+01 8.9891109E-24 + 4.3733570E+01 7.0064798E-24 + 4.3937132E+01 5.4598082E-24 + 4.4140869E+01 4.2535347E-24 + 4.4344780E+01 3.3129766E-24 + 4.4548863E+01 2.5797833E-24 + 4.4753118E+01 2.0083771E-24 + 4.4957544E+01 1.5631662E-24 + 4.5162139E+01 1.2163641E-24 + 4.5366902E+01 9.4628339E-25 + 4.5571832E+01 7.3600153E-25 + 4.5776928E+01 5.7231713E-25 + 4.5982189E+01 4.4493437E-25 + 4.6187613E+01 3.4582548E-25 + 4.6393201E+01 2.6873269E-25 + 4.6598950E+01 2.0877914E-25 + 4.6804859E+01 1.6216512E-25 + 4.7010929E+01 1.2593086E-25 + 4.7217157E+01 9.7771403E-26 + 4.7423542E+01 7.5892198E-26 + 4.7630084E+01 5.8896381E-26 + 4.7836781E+01 4.5696916E-26 + 4.8043633E+01 3.5448069E-26 + 4.8250639E+01 2.7491995E-26 + 4.8457797E+01 2.1317119E-26 + 4.8665107E+01 1.6525702E-26 + 4.8872567E+01 1.2808582E-26 + 4.9080177E+01 9.9255025E-27 + 4.9287936E+01 7.6897959E-27 + 4.9495843E+01 5.9564642E-27 + 4.9703896E+01 4.6129021E-27 + 4.9912096E+01 3.5716792E-27 + 5.0120441E+01 2.7649272E-27 + 5.0328929E+01 2.1399742E-27 + 5.0537561E+01 1.6559510E-27 + 5.0746336E+01 1.2811531E-27 + 5.0955251E+01 9.9099088E-28 + 5.1164308E+01 7.6639714E-28 + 5.1373504E+01 5.9258977E-28 + 5.1582839E+01 4.5811120E-28 + 5.1792312E+01 3.5408260E-28 + 5.2001923E+01 2.7362488E-28 + 5.2211669E+01 2.1140937E-28 + 5.2421552E+01 1.6330927E-28 + 5.2631569E+01 1.2612920E-28 + 5.2841720E+01 9.7395494E-29 + 5.3052003E+01 7.5193539E-29 + 5.3262420E+01 5.8041764E-29 + 5.3472967E+01 4.4793901E-29 + 5.3683646E+01 3.4563282E-29 + 5.3894454E+01 2.6664177E-29 + 5.4105391E+01 2.0566366E-29 + 5.4316457E+01 1.5859944E-29 + 5.4527651E+01 1.2228086E-29 + 5.4738971E+01 9.4259562E-30 + 5.4950417E+01 7.2643846E-30 + 5.5161989E+01 5.5972404E-30 + 5.5373685E+01 4.3116603E-30 + 5.5585505E+01 3.3204909E-30 + 5.5797448E+01 2.5564449E-30 + 5.6009514E+01 1.9675824E-30 + 5.6221701E+01 1.5138174E-30 + 5.6434010E+01 1.1642124E-30 + 5.6646439E+01 8.9497017E-31 + 5.6858987E+01 6.8717832E-31 + 5.7071654E+01 5.2991762E-31 + 5.7284439E+01 3.9450409E-31 + 5.7497342E+01 3.2859896E-31 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 + 4.4296032E-07 1.0348881E+00 + 6.9212551E-07 1.0348879E+00 + 9.9666072E-07 1.0348878E+00 + 1.3565660E-06 1.0348876E+00 + 1.7718413E-06 1.0348873E+00 + 2.2424866E-06 1.0348871E+00 + 2.7685020E-06 1.0348868E+00 + 3.3498874E-06 1.0348865E+00 + 3.9866429E-06 1.0348861E+00 + 4.6787684E-06 1.0348857E+00 + 5.4262639E-06 1.0348853E+00 + 6.2291295E-06 1.0348849E+00 + 7.0873652E-06 1.0348844E+00 + 8.0009708E-06 1.0348839E+00 + 8.9699465E-06 1.0348834E+00 + 9.9942923E-06 1.0348828E+00 + 1.1074008E-05 1.0348822E+00 + 1.2209094E-05 1.0348816E+00 + 1.3399550E-05 1.0348810E+00 + 1.4645376E-05 1.0348803E+00 + 1.5946572E-05 1.0348796E+00 + 1.7303138E-05 1.0348788E+00 + 1.8715074E-05 1.0348781E+00 + 2.0182380E-05 1.0348773E+00 + 2.1705056E-05 1.0348764E+00 + 2.3283102E-05 1.0348756E+00 + 2.4916518E-05 1.0348747E+00 + 2.6605304E-05 1.0348738E+00 + 2.8349461E-05 1.0348728E+00 + 3.0148987E-05 1.0348718E+00 + 3.2003883E-05 1.0348708E+00 + 3.3914150E-05 1.0348698E+00 + 3.5879786E-05 1.0348687E+00 + 3.7900793E-05 1.0348676E+00 + 3.9977169E-05 1.0348665E+00 + 4.2108916E-05 1.0348653E+00 + 4.4296032E-05 1.0348642E+00 + 6.9212550E-05 1.0348506E+00 + 9.9666073E-05 1.0348341E+00 + 1.3565660E-04 1.0348147E+00 + 1.7718413E-04 1.0347922E+00 + 2.2424866E-04 1.0347667E+00 + 2.7685020E-04 1.0347383E+00 + 3.3498874E-04 1.0347069E+00 + 3.9866429E-04 1.0346725E+00 + 4.6787684E-04 1.0346351E+00 + 5.4262639E-04 1.0345947E+00 + 6.2291295E-04 1.0345514E+00 + 7.0873652E-04 1.0345050E+00 + 8.0009708E-04 1.0344557E+00 + 8.9699465E-04 1.0344034E+00 + 9.9942923E-04 1.0343482E+00 + 1.1074008E-03 1.0342899E+00 + 1.2209094E-03 1.0342287E+00 + 1.3399550E-03 1.0341645E+00 + 1.4645376E-03 1.0340974E+00 + 1.5946572E-03 1.0340273E+00 + 1.7303138E-03 1.0339542E+00 + 1.8715074E-03 1.0338781E+00 + 2.0182380E-03 1.0337991E+00 + 2.1705056E-03 1.0337171E+00 + 2.3283102E-03 1.0336321E+00 + 2.4916518E-03 1.0335442E+00 + 2.6605304E-03 1.0334533E+00 + 2.8349461E-03 1.0333595E+00 + 3.0148987E-03 1.0332627E+00 + 3.2003883E-03 1.0331630E+00 + 3.3914150E-03 1.0330603E+00 + 3.5879786E-03 1.0329547E+00 + 3.7900792E-03 1.0328461E+00 + 3.9977169E-03 1.0327345E+00 + 4.2108916E-03 1.0326201E+00 + 4.4296032E-03 1.0325027E+00 + 6.9212550E-03 1.0311675E+00 + 9.9666072E-03 1.0295414E+00 + 1.3565660E-02 1.0276279E+00 + 1.7718413E-02 1.0254310E+00 + 2.2424866E-02 1.0229551E+00 + 2.7685020E-02 1.0202056E+00 + 3.3498874E-02 1.0171880E+00 + 3.9866428E-02 1.0139087E+00 + 4.6787683E-02 1.0103745E+00 + 5.4262638E-02 1.0065926E+00 + 6.2291293E-02 1.0025708E+00 + 7.0873649E-02 9.9831745E-01 + 8.0009705E-02 9.9384112E-01 + 8.9699461E-02 9.8915092E-01 + 9.9942917E-02 9.8425630E-01 + 1.1074007E-01 9.7916703E-01 + 1.2209093E-01 9.7389322E-01 + 1.3399549E-01 9.6844523E-01 + 1.4645374E-01 9.6283363E-01 + 1.5946570E-01 9.5706923E-01 + 1.7303136E-01 9.5116296E-01 + 1.8715072E-01 9.4512587E-01 + 2.0182377E-01 9.3896910E-01 + 2.1705053E-01 9.3270383E-01 + 2.3283099E-01 9.2634123E-01 + 2.4916515E-01 9.1989243E-01 + 2.6605300E-01 9.1336850E-01 + 2.8349456E-01 9.0678040E-01 + 3.0148982E-01 9.0013893E-01 + 3.2003877E-01 8.9345475E-01 + 3.3914143E-01 8.8673829E-01 + 3.5879779E-01 8.7999975E-01 + 3.7900784E-01 8.7324908E-01 + 3.9977160E-01 8.6649596E-01 + 4.2108905E-01 8.5974974E-01 + 4.4296021E-01 8.5301946E-01 + 6.9212523E-01 7.8832537E-01 + 9.9666016E-01 7.3241457E-01 + 1.3565649E+00 6.8831255E-01 + 1.7718395E+00 6.5635423E-01 + 2.2424838E+00 6.3535840E-01 + 2.7684976E+00 6.2354642E-01 + 3.3498810E+00 6.1907608E-01 + 3.9866338E+00 6.2029259E-01 + 4.6787559E+00 6.2580998E-01 + 5.4262471E+00 6.3450685E-01 + 6.2291073E+00 6.4549736E-01 + 7.0873364E+00 6.5808466E-01 + 8.0009341E+00 6.7172781E-01 + 8.9699004E+00 6.8600552E-01 + 9.9942350E+00 7.0059223E-01 + 1.1073938E+01 7.1480420E-01 + 1.2209008E+01 7.2937148E-01 + 1.3399447E+01 7.4380122E-01 + 1.4645253E+01 7.5789012E-01 + 1.5946426E+01 7.7146810E-01 + 1.7302966E+01 7.8442179E-01 + 1.8714873E+01 7.9670759E-01 + 2.0182146E+01 8.0834454E-01 + 2.1704786E+01 8.1938547E-01 + 2.3282791E+01 8.2989407E-01 + 2.4916162E+01 8.3991272E-01 + 2.6604899E+01 8.4945723E-01 + 2.8349000E+01 8.5851527E-01 + 3.0148466E+01 8.6706094E-01 + 3.2003296E+01 8.7507576E-01 + 3.3913491E+01 8.8255711E-01 + 3.5879048E+01 8.8953241E-01 + 3.7899969E+01 8.9604648E-01 + 3.9976253E+01 9.0215639E-01 + 4.2107900E+01 9.0791412E-01 + 4.4294908E+01 9.1335500E-01 + 5.3596553E+01 9.3211708E-01 + 6.3783955E+01 9.4635523E-01 + 7.4857083E+01 9.5753932E-01 + 8.6815904E+01 9.6619375E-01 + 9.9660380E+01 9.7291059E-01 + 1.1339047E+02 9.7828538E-01 + 1.2800614E+02 9.8242086E-01 + 1.4350734E+02 9.8580042E-01 + 1.5989402E+02 9.8844359E-01 + 1.7716614E+02 9.9058209E-01 + 1.9532363E+02 9.9233013E-01 + 2.1436646E+02 9.9370419E-01 + 2.3429455E+02 9.9487609E-01 + 2.5510784E+02 9.9579100E-01 + 2.7680628E+02 9.9657086E-01 + 2.9938980E+02 9.9720747E-01 + 3.2285832E+02 9.9772269E-01 + 3.4721178E+02 9.9817514E-01 + 3.7245011E+02 9.9852325E-01 + 3.9857322E+02 9.9883905E-01 + 4.2558104E+02 9.9908778E-01 + 4.5347348E+02 9.9929996E-01 + 4.8225046E+02 9.9948572E-01 + 5.1191189E+02 9.9962677E-01 + 5.4245768E+02 9.9976334E-01 + 5.7388774E+02 9.9986277E-01 + 6.0620197E+02 9.9995620E-01 + 6.3940028E+02 1.0000000E+00 + 1.2788006E+03 1.0000000E+00 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 + 2.3766944E-05 3.5633018E+01 + 2.4368606E-05 3.5632844E+01 + 2.4985498E-05 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(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 + 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5.9726697E-21 + 2.9266870E+01 4.4687042E-21 + 2.9453354E+01 3.3418225E-21 + 2.9640138E+01 2.4979024E-21 + 2.9827219E+01 1.8662056E-21 + 3.0014595E+01 1.3935965E-21 + 3.0202263E+01 1.0401829E-21 + 3.0390223E+01 7.7603100E-22 + 3.0578470E+01 5.7869095E-22 + 3.0767004E+01 4.3133441E-22 + 3.0955821E+01 3.2135337E-22 + 3.1144920E+01 2.3930647E-22 + 3.1334299E+01 1.7812726E-22 + 3.1523955E+01 1.3252938E-22 + 3.1713886E+01 9.8560128E-23 + 3.1904090E+01 7.3265432E-23 + 3.2094565E+01 5.4438630E-23 + 3.2285309E+01 4.0432157E-23 + 3.2476320E+01 3.0016476E-23 + 3.2667596E+01 2.2274449E-23 + 3.2859134E+01 1.6522285E-23 + 3.3050934E+01 1.2250406E-23 + 3.3242992E+01 9.0792397E-24 + 3.3435308E+01 6.7261793E-24 + 3.3627878E+01 4.9809101E-24 + 3.3820701E+01 3.6869869E-24 + 3.4013776E+01 2.7280884E-24 + 3.4207100E+01 2.0177648E-24 + 3.4400671E+01 1.4917950E-24 + 3.4594488E+01 1.1024924E-24 + 3.4788549E+01 8.1446254E-25 + 3.4982852E+01 6.0144642E-25 + 3.5177395E+01 4.4397073E-25 + 3.5372177E+01 3.2760044E-25 + 3.5567195E+01 2.4163979E-25 + 3.5762448E+01 1.7816778E-25 + 3.5957934E+01 1.3131612E-25 + 3.6153652E+01 9.6750181E-26 + 3.6349600E+01 7.1256476E-26 + 3.6545776E+01 5.2461036E-26 + 3.6742178E+01 3.8609174E-26 + 3.6938806E+01 2.8404452E-26 + 3.7135656E+01 2.0889387E-26 + 3.7332728E+01 1.5357110E-26 + 3.7530020E+01 1.1285971E-26 + 3.7727531E+01 8.2911547E-27 + 3.7925259E+01 6.0889007E-27 + 3.8123201E+01 4.4700419E-27 + 3.8321358E+01 3.2804556E-27 + 3.8519727E+01 2.4066206E-27 + 3.8718307E+01 1.7649523E-27 + 3.8917096E+01 1.2939312E-27 + 3.9116093E+01 9.4829432E-28 + 3.9315296E+01 6.9475197E-28 + 3.9514704E+01 5.0882907E-28 + 3.9714315E+01 3.7253774E-28 + 3.9914128E+01 2.7266257E-28 + 4.0114143E+01 1.9949783E-28 + 4.0314356E+01 1.4591789E-28 + 4.0514767E+01 1.0669321E-28 + 4.0715374E+01 7.7987071E-29 + 4.0916177E+01 5.6985639E-29 + 4.1117173E+01 4.1625933E-29 + 4.1318362E+01 3.0395989E-29 + 4.1519742E+01 2.2188055E-29 + 4.1721311E+01 1.6190801E-29 + 4.1923069E+01 1.1810196E-29 + 4.2125015E+01 8.6114551E-30 + 4.2327146E+01 6.2764491E-30 + 4.2529462E+01 4.5724793E-30 + 4.2731961E+01 3.3294510E-30 + 4.2934642E+01 2.4226455E-30 + 4.3137504E+01 1.7630298E-30 + 4.3340546E+01 1.2760232E-30 + 4.3543766E+01 6.1202303E-31 + 4.3747164E+01 5.8200226E-31 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 + 4.4296032E-07 5.2808406E-01 + 6.9212551E-07 5.2808412E-01 + 9.9666072E-07 5.2808419E-01 + 1.3565660E-06 5.2808427E-01 + 1.7718413E-06 5.2808437E-01 + 2.2424866E-06 5.2808448E-01 + 2.7685020E-06 5.2808460E-01 + 3.3498874E-06 5.2808474E-01 + 3.9866429E-06 5.2808489E-01 + 4.6787684E-06 5.2808505E-01 + 5.4262639E-06 5.2808523E-01 + 6.2291295E-06 5.2808542E-01 + 7.0873652E-06 5.2808562E-01 + 8.0009708E-06 5.2808584E-01 + 8.9699465E-06 5.2808608E-01 + 9.9942923E-06 5.2808632E-01 + 1.1074008E-05 5.2808658E-01 + 1.2209094E-05 5.2808685E-01 + 1.3399550E-05 5.2808714E-01 + 1.4645376E-05 5.2808744E-01 + 1.5946572E-05 5.2808775E-01 + 1.7303138E-05 5.2808808E-01 + 1.8715074E-05 5.2808842E-01 + 2.0182380E-05 5.2808878E-01 + 2.1705056E-05 5.2808915E-01 + 2.3283102E-05 5.2808953E-01 + 2.4916518E-05 5.2808992E-01 + 2.6605304E-05 5.2809033E-01 + 2.8349461E-05 5.2809075E-01 + 3.0148987E-05 5.2809119E-01 + 3.2003883E-05 5.2809164E-01 + 3.3914150E-05 5.2809210E-01 + 3.5879786E-05 5.2809258E-01 + 3.7900793E-05 5.2809307E-01 + 3.9977169E-05 5.2809358E-01 + 4.2108916E-05 5.2809409E-01 + 4.4296032E-05 5.2809463E-01 + 6.9212550E-05 5.2810069E-01 + 9.9666073E-05 5.2810812E-01 + 1.3565660E-04 5.2811691E-01 + 1.7718413E-04 5.2812706E-01 + 2.2424866E-04 5.2813857E-01 + 2.7685020E-04 5.2815144E-01 + 3.3498874E-04 5.2816567E-01 + 3.9866429E-04 5.2818126E-01 + 4.6787684E-04 5.2819821E-01 + 5.4262639E-04 5.2821652E-01 + 6.2291295E-04 5.2823619E-01 + 7.0873652E-04 5.2825721E-01 + 8.0009708E-04 5.2827960E-01 + 8.9699465E-04 5.2830334E-01 + 9.9942923E-04 5.2832844E-01 + 1.1074008E-03 5.2835490E-01 + 1.2209094E-03 5.2838271E-01 + 1.3399550E-03 5.2841188E-01 + 1.4645376E-03 5.2844241E-01 + 1.5946572E-03 5.2847429E-01 + 1.7303138E-03 5.2850752E-01 + 1.8715074E-03 5.2854211E-01 + 2.0182380E-03 5.2857804E-01 + 2.1705056E-03 5.2861534E-01 + 2.3283102E-03 5.2865398E-01 + 2.4916518E-03 5.2869397E-01 + 2.6605304E-03 5.2873531E-01 + 2.8349461E-03 5.2877800E-01 + 3.0148987E-03 5.2882204E-01 + 3.2003883E-03 5.2886742E-01 + 3.3914150E-03 5.2891415E-01 + 3.5879786E-03 5.2896223E-01 + 3.7900792E-03 5.2901165E-01 + 3.9977169E-03 5.2906241E-01 + 4.2108916E-03 5.2911451E-01 + 4.4296032E-03 5.2916796E-01 + 6.9212550E-03 5.2977593E-01 + 9.9666072E-03 5.3051666E-01 + 1.3565660E-02 5.3138870E-01 + 1.7718413E-02 5.3239032E-01 + 2.2424866E-02 5.3351955E-01 + 2.7685020E-02 5.3477420E-01 + 3.3498874E-02 5.3615182E-01 + 3.9866428E-02 5.3764976E-01 + 4.6787683E-02 5.3926517E-01 + 5.4262638E-02 5.4099498E-01 + 6.2291293E-02 5.4283593E-01 + 7.0873649E-02 5.4478461E-01 + 8.0009705E-02 5.4683743E-01 + 8.9699461E-02 5.4899065E-01 + 9.9942917E-02 5.5124040E-01 + 1.1074007E-01 5.5358268E-01 + 1.2209093E-01 5.5601338E-01 + 1.3399549E-01 5.5852830E-01 + 1.4645374E-01 5.6112316E-01 + 1.5946570E-01 5.6379360E-01 + 1.7303136E-01 5.6653521E-01 + 1.8715072E-01 5.6934354E-01 + 2.0182377E-01 5.7221411E-01 + 2.1705053E-01 5.7514241E-01 + 2.3283099E-01 5.7812396E-01 + 2.4916515E-01 5.8115425E-01 + 2.6605300E-01 5.8422881E-01 + 2.8349456E-01 5.8734320E-01 + 3.0148982E-01 5.9049302E-01 + 3.2003877E-01 5.9367390E-01 + 3.3914143E-01 5.9688157E-01 + 3.5879779E-01 6.0011180E-01 + 3.7900784E-01 6.0336044E-01 + 3.9977160E-01 6.0662343E-01 + 4.2108905E-01 6.0989681E-01 + 4.4296021E-01 6.1317671E-01 + 6.9212523E-01 6.4556362E-01 + 9.9666016E-01 6.7523271E-01 + 1.3565649E+00 7.0036068E-01 + 1.7718395E+00 7.2025102E-01 + 2.2424838E+00 7.3502438E-01 + 2.7684976E+00 7.4529156E-01 + 3.3498810E+00 7.5188733E-01 + 3.9866338E+00 7.5568721E-01 + 4.6787559E+00 7.5750104E-01 + 5.4262471E+00 7.5802153E-01 + 6.2291073E+00 7.5780727E-01 + 7.0873364E+00 7.5728801E-01 + 8.0009341E+00 7.5678078E-01 + 8.9699004E+00 7.5650760E-01 + 9.9942350E+00 7.5661415E-01 + 1.1073938E+01 7.5684624E-01 + 1.2209008E+01 7.5797863E-01 + 1.3399447E+01 7.5973535E-01 + 1.4645253E+01 7.6202813E-01 + 1.5946426E+01 7.6475951E-01 + 1.7302966E+01 7.6785040E-01 + 1.8714873E+01 7.7125415E-01 + 2.0182146E+01 7.7495474E-01 + 2.1704786E+01 7.7895136E-01 + 2.3282791E+01 7.8324047E-01 + 2.4916162E+01 7.8780321E-01 + 2.6604899E+01 7.9259905E-01 + 2.8349000E+01 7.9756862E-01 + 3.0148466E+01 8.0264596E-01 + 3.2003296E+01 8.0777175E-01 + 3.3913491E+01 8.1290184E-01 + 3.5879048E+01 8.1801222E-01 + 3.7899969E+01 8.2309717E-01 + 3.9976253E+01 8.2815969E-01 + 4.2107900E+01 8.3320171E-01 + 4.4294908E+01 8.3821867E-01 + 5.3596553E+01 8.5763656E-01 + 6.3783955E+01 8.7525600E-01 + 7.4857083E+01 8.9119004E-01 + 8.6815904E+01 9.0525240E-01 + 9.9660380E+01 9.1753786E-01 + 1.1339047E+02 9.2829816E-01 + 1.2800614E+02 9.3754001E-01 + 1.4350734E+02 9.4559548E-01 + 1.5989402E+02 9.5250524E-01 + 1.7716614E+02 9.5847827E-01 + 1.9532363E+02 9.6364790E-01 + 2.1436646E+02 9.6808077E-01 + 2.3429455E+02 9.7195218E-01 + 2.5510784E+02 9.7527222E-01 + 2.7680628E+02 9.7817338E-01 + 2.9938980E+02 9.8068969E-01 + 3.2285832E+02 9.8287285E-01 + 3.4721178E+02 9.8479602E-01 + 3.7245011E+02 9.8645680E-01 + 3.9857322E+02 9.8793096E-01 + 4.2558104E+02 9.8921391E-01 + 4.5347348E+02 9.9034597E-01 + 4.8225046E+02 9.9134974E-01 + 5.1191189E+02 9.9222572E-01 + 5.4245768E+02 9.9301460E-01 + 5.7388774E+02 9.9370290E-01 + 6.0620197E+02 9.9432211E-01 + 6.3940028E+02 9.9487190E-01 + 6.7348256E+02 9.9535879E-01 + 7.0844870E+02 9.9580143E-01 + 7.4429861E+02 9.9618892E-01 + 7.8103218E+02 9.9654427E-01 + 8.1864928E+02 9.9685862E-01 + 8.5714981E+02 9.9714249E-01 + 8.9653365E+02 9.9740097E-01 + 9.3680068E+02 9.9762897E-01 + 9.7795078E+02 9.9784130E-01 + 1.0199838E+03 9.9802795E-01 + 1.0628997E+03 9.9820055E-01 + 1.1066982E+03 9.9835652E-01 + 1.1513793E+03 9.9849622E-01 + 1.1969428E+03 9.9862723E-01 + 1.2433886E+03 9.9874191E-01 + 1.2907165E+03 9.9885056E-01 + 1.3389264E+03 9.9894723E-01 + 1.3880181E+03 9.9903600E-01 + 1.4379915E+03 9.9911878E-01 + 1.4888465E+03 9.9919157E-01 + 1.5405828E+03 9.9926182E-01 + 1.5932004E+03 9.9932318E-01 + 1.6466991E+03 9.9938140E-01 + 1.7010786E+03 9.9943464E-01 + 1.7563389E+03 9.9948232E-01 + 1.8124798E+03 9.9952859E-01 + 1.8695010E+03 9.9956844E-01 + 1.9274025E+03 9.9960759E-01 + 1.9861840E+03 9.9964226E-01 + 2.0458454E+03 9.9967444E-01 + 2.1063865E+03 9.9970521E-01 + 2.1678071E+03 9.9973174E-01 + 2.2301070E+03 9.9975851E-01 + 2.2932861E+03 9.9978136E-01 + 2.3573441E+03 9.9980367E-01 + 2.4222808E+03 9.9982423E-01 + 2.4880960E+03 9.9984240E-01 + 2.5547896E+03 9.9986083E-01 + 2.6223614E+03 9.9987612E-01 + 2.6908110E+03 9.9989185E-01 + 2.7601384E+03 9.9990557E-01 + 2.8303433E+03 9.9991836E-01 + 2.9014255E+03 9.9993098E-01 + 2.9733848E+03 9.9994141E-01 + 3.0462210E+03 9.9995259E-01 + 3.1199338E+03 9.9996173E-01 + 3.1945230E+03 9.9997096E-01 + 3.2699884E+03 9.9997953E-01 + 3.3463297E+03 9.9998684E-01 + 3.4235468E+03 9.9999475E-01 + 3.5016394E+03 1.0000000E+00 + 7.0032787E+03 1.0000000E+00 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 + 2.2591199E-05 1.2945379E+02 + 2.3163096E-05 1.2945261E+02 + 2.3749471E-05 1.2945137E+02 + 2.4350691E-05 1.2945007E+02 + 2.4967130E-05 1.2944871E+02 + 2.5599174E-05 1.2944728E+02 + 2.6247219E-05 1.2944579E+02 + 2.6911668E-05 1.2944422E+02 + 2.7592939E-05 1.2944258E+02 + 2.8291455E-05 1.2944086E+02 + 2.9007655E-05 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6.1645760E-26 + 2.8609040E+01 4.2417756E-26 + 2.8794443E+01 2.9169057E-26 + 2.8980155E+01 2.0046077E-26 + 2.9166172E+01 1.3767998E-26 + 2.9352493E+01 9.4503650E-27 + 2.9539114E+01 6.4828322E-27 + 2.9726035E+01 4.4444838E-27 + 2.9913251E+01 3.0452300E-27 + 3.0100762E+01 2.0852730E-27 + 3.0288565E+01 1.4270905E-27 + 3.0476657E+01 9.7608461E-28 + 3.0665036E+01 6.6722476E-28 + 3.0853700E+01 4.5583400E-28 + 3.1042647E+01 3.1123751E-28 + 3.1231875E+01 2.1238705E-28 + 3.1421381E+01 1.4484867E-28 + 3.1611164E+01 9.8730150E-29 + 3.1801221E+01 6.7255975E-29 + 3.1991549E+01 4.5787953E-29 + 3.2182148E+01 3.1154782E-29 + 3.2373015E+01 2.1174436E-29 + 3.2564148E+01 1.4427594E-29 + 3.2755545E+01 9.6581483E-30 + 3.2947203E+01 4.4753105E-30 + 3.3139122E+01 3.8482035E-30 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 + 4.4296032E-07 2.9781949E-01 + 6.9212551E-07 2.9781954E-01 + 9.9666072E-07 2.9781960E-01 + 1.3565660E-06 2.9781967E-01 + 1.7718413E-06 2.9781975E-01 + 2.2424866E-06 2.9781985E-01 + 2.7685020E-06 2.9781996E-01 + 3.3498874E-06 2.9782008E-01 + 3.9866429E-06 2.9782021E-01 + 4.6787684E-06 2.9782035E-01 + 5.4262639E-06 2.9782050E-01 + 6.2291295E-06 2.9782067E-01 + 7.0873652E-06 2.9782085E-01 + 8.0009708E-06 2.9782104E-01 + 8.9699465E-06 2.9782124E-01 + 9.9942923E-06 2.9782146E-01 + 1.1074008E-05 2.9782168E-01 + 1.2209094E-05 2.9782192E-01 + 1.3399550E-05 2.9782217E-01 + 1.4645376E-05 2.9782243E-01 + 1.5946572E-05 2.9782270E-01 + 1.7303138E-05 2.9782299E-01 + 1.8715074E-05 2.9782328E-01 + 2.0182380E-05 2.9782359E-01 + 2.1705056E-05 2.9782391E-01 + 2.3283102E-05 2.9782425E-01 + 2.4916518E-05 2.9782459E-01 + 2.6605304E-05 2.9782495E-01 + 2.8349461E-05 2.9782531E-01 + 3.0148987E-05 2.9782569E-01 + 3.2003883E-05 2.9782608E-01 + 3.3914150E-05 2.9782649E-01 + 3.5879786E-05 2.9782690E-01 + 3.7900793E-05 2.9782733E-01 + 3.9977169E-05 2.9782777E-01 + 4.2108916E-05 2.9782822E-01 + 4.4296032E-05 2.9782868E-01 + 6.9212550E-05 2.9783395E-01 + 9.9666073E-05 2.9784041E-01 + 1.3565660E-04 2.9784805E-01 + 1.7718413E-04 2.9785687E-01 + 2.2424866E-04 2.9786687E-01 + 2.7685020E-04 2.9787805E-01 + 3.3498874E-04 2.9789042E-01 + 3.9866429E-04 2.9790397E-01 + 4.6787684E-04 2.9791870E-01 + 5.4262639E-04 2.9793461E-01 + 6.2291295E-04 2.9795170E-01 + 7.0873652E-04 2.9796998E-01 + 8.0009708E-04 2.9798943E-01 + 8.9699465E-04 2.9801007E-01 + 9.9942923E-04 2.9803189E-01 + 1.1074008E-03 2.9805489E-01 + 1.2209094E-03 2.9807906E-01 + 1.3399550E-03 2.9810442E-01 + 1.4645376E-03 2.9813096E-01 + 1.5946572E-03 2.9815868E-01 + 1.7303138E-03 2.9818757E-01 + 1.8715074E-03 2.9821765E-01 + 2.0182380E-03 2.9824891E-01 + 2.1705056E-03 2.9828134E-01 + 2.3283102E-03 2.9831495E-01 + 2.4916518E-03 2.9834974E-01 + 2.6605304E-03 2.9838571E-01 + 2.8349461E-03 2.9842285E-01 + 3.0148987E-03 2.9846117E-01 + 3.2003883E-03 2.9850067E-01 + 3.3914150E-03 2.9854134E-01 + 3.5879786E-03 2.9858319E-01 + 3.7900792E-03 2.9862621E-01 + 3.9977169E-03 2.9867041E-01 + 4.2108916E-03 2.9871578E-01 + 4.4296032E-03 2.9876233E-01 + 6.9212550E-03 2.9929226E-01 + 9.9666072E-03 2.9993903E-01 + 1.3565660E-02 3.0070200E-01 + 1.7718413E-02 3.0158046E-01 + 2.2424866E-02 3.0257357E-01 + 2.7685020E-02 3.0368039E-01 + 3.3498874E-02 3.0489987E-01 + 3.9866428E-02 3.0623086E-01 + 4.6787683E-02 3.0767212E-01 + 5.4262638E-02 3.0922231E-01 + 6.2291293E-02 3.1087999E-01 + 7.0873649E-02 3.1264363E-01 + 8.0009705E-02 3.1451162E-01 + 8.9699461E-02 3.1648226E-01 + 9.9942917E-02 3.1855377E-01 + 1.1074007E-01 3.2072429E-01 + 1.2209093E-01 3.2299190E-01 + 1.3399549E-01 3.2535460E-01 + 1.4645374E-01 3.2781032E-01 + 1.5946570E-01 3.3035693E-01 + 1.7303136E-01 3.3299226E-01 + 1.8715072E-01 3.3571405E-01 + 2.0182377E-01 3.3852003E-01 + 2.1705053E-01 3.4140785E-01 + 2.3283099E-01 3.4437515E-01 + 2.4916515E-01 3.4741951E-01 + 2.6605300E-01 3.5053848E-01 + 2.8349456E-01 3.5372959E-01 + 3.0148982E-01 3.5699034E-01 + 3.2003877E-01 3.6031820E-01 + 3.3914143E-01 3.6371064E-01 + 3.5879779E-01 3.6716510E-01 + 3.7900784E-01 3.7067902E-01 + 3.9977160E-01 3.7424983E-01 + 4.2108905E-01 3.7787496E-01 + 4.4296021E-01 3.8155184E-01 + 6.9212523E-01 4.2060845E-01 + 9.9666016E-01 4.6213568E-01 + 1.3565649E+00 5.0399754E-01 + 1.7718395E+00 5.4451273E-01 + 2.2424838E+00 5.8248638E-01 + 2.7684976E+00 6.1717033E-01 + 3.3498810E+00 6.4818663E-01 + 3.9866338E+00 6.7544046E-01 + 4.6787559E+00 6.9903821E-01 + 5.4262471E+00 7.1921773E-01 + 6.2291073E+00 7.3629305E-01 + 7.0873364E+00 7.5061369E-01 + 8.0009341E+00 7.6253642E-01 + 8.9699004E+00 7.7240640E-01 + 9.9942350E+00 7.8054508E-01 + 1.1073938E+01 7.8716129E-01 + 1.2209008E+01 7.9268768E-01 + 1.3399447E+01 7.9728636E-01 + 1.4645253E+01 8.0113250E-01 + 1.5946426E+01 8.0437243E-01 + 1.7302966E+01 8.0713316E-01 + 1.8714873E+01 8.0952860E-01 + 2.0182146E+01 8.1166124E-01 + 2.1704786E+01 8.1362015E-01 + 2.3282791E+01 8.1547827E-01 + 2.4916162E+01 8.1729113E-01 + 2.6604899E+01 8.1909758E-01 + 2.8349000E+01 8.2092203E-01 + 3.0148466E+01 8.2277826E-01 + 3.2003296E+01 8.2467428E-01 + 3.3913491E+01 8.2661672E-01 + 3.5879048E+01 8.2861281E-01 + 3.7899969E+01 8.3066988E-01 + 3.9976253E+01 8.3279395E-01 + 4.2107900E+01 8.3498851E-01 + 4.4294908E+01 8.3725374E-01 + 5.3596553E+01 8.4688956E-01 + 6.3783955E+01 8.5707691E-01 + 7.4857083E+01 8.6753171E-01 + 8.6815904E+01 8.7790491E-01 + 9.9660380E+01 8.8795947E-01 + 1.1339047E+02 8.9755850E-01 + 1.2800614E+02 9.0656128E-01 + 1.4350734E+02 9.1495161E-01 + 1.5989402E+02 9.2268231E-01 + 1.7716614E+02 9.2977273E-01 + 1.9532363E+02 9.3624622E-01 + 2.1436646E+02 9.4212350E-01 + 2.3429455E+02 9.4746128E-01 + 2.5510784E+02 9.5228316E-01 + 2.7680628E+02 9.5664487E-01 + 2.9938980E+02 9.6058108E-01 + 3.2285832E+02 9.6413032E-01 + 3.4721178E+02 9.6733621E-01 + 3.7245011E+02 9.7022308E-01 + 3.9857322E+02 9.7283238E-01 + 4.2558104E+02 9.7518505E-01 + 4.5347348E+02 9.7731068E-01 + 4.8225046E+02 9.7923330E-01 + 5.1191189E+02 9.8096975E-01 + 5.4245768E+02 9.8254502E-01 + 5.7388774E+02 9.8396977E-01 + 6.0620197E+02 9.8526384E-01 + 6.3940028E+02 9.8643848E-01 + 6.7348256E+02 9.8750525E-01 + 7.0844870E+02 9.8847770E-01 + 7.4429861E+02 9.8936137E-01 + 7.8103218E+02 9.9016900E-01 + 8.1864928E+02 9.9090510E-01 + 8.5714981E+02 9.9157798E-01 + 8.9653365E+02 9.9219420E-01 + 9.3680068E+02 9.9275727E-01 + 9.7795078E+02 9.9327496E-01 + 1.0199838E+03 9.9374876E-01 + 1.0628997E+03 9.9418483E-01 + 1.1066982E+03 9.9458571E-01 + 1.1513793E+03 9.9495425E-01 + 1.1969428E+03 9.9529479E-01 + 1.2433886E+03 9.9560780E-01 + 1.2907165E+03 9.9589775E-01 + 1.3389264E+03 9.9616512E-01 + 1.3880181E+03 9.9641252E-01 + 1.4379915E+03 9.9664197E-01 + 1.4888465E+03 9.9685388E-01 + 1.5405828E+03 9.9705126E-01 + 1.5932004E+03 9.9723377E-01 + 1.6466991E+03 9.9740376E-01 + 1.7010786E+03 9.9756178E-01 + 1.7563389E+03 9.9770853E-01 + 1.8124798E+03 9.9784578E-01 + 1.8695010E+03 9.9797305E-01 + 1.9274025E+03 9.9809234E-01 + 1.9861840E+03 9.9820336E-01 + 2.0458454E+03 9.9830711E-01 + 2.1063865E+03 9.9840435E-01 + 2.1678071E+03 9.9849489E-01 + 2.2301070E+03 9.9858016E-01 + 2.2932861E+03 9.9865961E-01 + 2.3573441E+03 9.9873435E-01 + 2.4222808E+03 9.9880444E-01 + 2.4880960E+03 9.9887003E-01 + 2.5547896E+03 9.9893201E-01 + 2.6223614E+03 9.9898984E-01 + 2.6908110E+03 9.9904458E-01 + 2.7601384E+03 9.9909588E-01 + 2.8303433E+03 9.9914418E-01 + 2.9014255E+03 9.9918987E-01 + 2.9733848E+03 9.9923263E-01 + 3.0462210E+03 9.9927331E-01 + 3.1199338E+03 9.9931138E-01 + 3.1945230E+03 9.9934750E-01 + 3.2699884E+03 9.9938160E-01 + 3.3463297E+03 9.9941368E-01 + 3.4235468E+03 9.9944428E-01 + 3.5016394E+03 9.9947293E-01 + 3.5806072E+03 9.9950027E-01 + 3.6604500E+03 9.9952602E-01 + 3.7411676E+03 9.9955040E-01 + 3.8227598E+03 9.9957364E-01 + 3.9052262E+03 9.9959545E-01 + 3.9885666E+03 9.9961639E-01 + 4.0727808E+03 9.9963605E-01 + 4.1578685E+03 9.9965481E-01 + 4.2438295E+03 9.9967264E-01 + 4.3306635E+03 9.9968945E-01 + 4.4183702E+03 9.9970563E-01 + 4.6414533E+03 9.9974243E-01 + 4.8699851E+03 9.9977491E-01 + 5.1039612E+03 9.9980370E-01 + 5.3433771E+03 9.9982924E-01 + 5.5882283E+03 9.9985197E-01 + 5.8385100E+03 9.9987222E-01 + 6.0942176E+03 9.9989027E-01 + 6.3553462E+03 9.9990642E-01 + 6.6218908E+03 9.9992088E-01 + 6.8938463E+03 9.9993383E-01 + 7.1712075E+03 9.9994543E-01 + 7.4539692E+03 9.9995583E-01 + 7.7421260E+03 9.9996519E-01 + 8.0356724E+03 9.9997362E-01 + 8.3346028E+03 9.9998123E-01 + 8.6389115E+03 9.9998809E-01 + 8.9485927E+03 9.9999432E-01 + 9.2636406E+03 9.9999999E-01 + 9.5840491E+03 1.0000000E+00 + 1.9168098E+04 1.0000000E+00 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 + 2.4946951E-05 3.1994193E+02 + 2.5578484E-05 3.1993698E+02 + 2.6226005E-05 3.1993180E+02 + 2.6889918E-05 3.1992636E+02 + 2.7570637E-05 3.1992067E+02 + 2.8268589E-05 3.1991470E+02 + 2.8984210E-05 3.1990844E+02 + 2.9717947E-05 3.1990189E+02 + 3.0470258E-05 3.1989503E+02 + 3.1241614E-05 3.1988784E+02 + 3.2032496E-05 3.1988032E+02 + 3.2843400E-05 3.1987244E+02 + 3.3674832E-05 3.1986420E+02 + 3.4527312E-05 3.1985558E+02 + 3.5401371E-05 3.1984656E+02 + 3.6297558E-05 3.1983713E+02 + 3.7216432E-05 3.1982727E+02 + 3.8158567E-05 3.1981697E+02 + 3.9124552E-05 3.1980621E+02 + 4.0114990E-05 3.1979497E+02 + 4.1130502E-05 3.1978324E+02 + 4.2171721E-05 3.1977099E+02 + 4.3239299E-05 3.1975822E+02 + 4.4333902E-05 3.1974491E+02 + 4.5456215E-05 3.1973103E+02 + 4.6606939E-05 3.1971657E+02 + 4.7786794E-05 3.1970151E+02 + 4.8996516E-05 3.1968585E+02 + 5.0236863E-05 3.1966956E+02 + 5.1508609E-05 3.1965263E+02 + 5.2812548E-05 3.1963504E+02 + 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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 + 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2.5177045E+01 1.6803913E-27 + 2.5356157E+01 1.0870027E-27 + 2.5535626E+01 7.0256004E-28 + 2.5715452E+01 4.5370366E-28 + 2.5895630E+01 2.9275268E-28 + 2.6076158E+01 1.8874364E-28 + 2.6257033E+01 1.2159339E-28 + 2.6438253E+01 7.8239738E-29 + 2.6619814E+01 5.0445335E-29 + 2.6801714E+01 3.2017221E-29 + 2.6983950E+01 2.1739120E-29 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 + 4.4296032E-07 1.8920528E-01 + 6.9212551E-07 1.8920532E-01 + 9.9666072E-07 1.8920536E-01 + 1.3565660E-06 1.8920541E-01 + 1.7718413E-06 1.8920547E-01 + 2.2424866E-06 1.8920554E-01 + 2.7685020E-06 1.8920562E-01 + 3.3498874E-06 1.8920571E-01 + 3.9866429E-06 1.8920580E-01 + 4.6787684E-06 1.8920591E-01 + 5.4262639E-06 1.8920602E-01 + 6.2291295E-06 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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 + 2.7827228E-05 6.4471670E+02 + 2.8531675E-05 6.4470154E+02 + 2.9253956E-05 6.4468564E+02 + 2.9994521E-05 6.4466898E+02 + 3.0753834E-05 6.4465151E+02 + 3.1532368E-05 6.4463321E+02 + 3.2330612E-05 6.4461404E+02 + 3.3149062E-05 6.4459396E+02 + 3.3988232E-05 6.4457292E+02 + 3.4848645E-05 6.4455089E+02 + 3.5730840E-05 6.4452784E+02 + 3.6635367E-05 6.4450370E+02 + 3.7562792E-05 6.4447845E+02 + 3.8513695E-05 6.4445203E+02 + 3.9488670E-05 6.4442440E+02 + 4.0488326E-05 6.4439551E+02 + 4.1513289E-05 6.4436531E+02 + 4.2564198E-05 6.4433375E+02 + 4.3641711E-05 6.4430079E+02 + 4.4746502E-05 6.4426637E+02 + 4.5879260E-05 6.4423044E+02 + 4.7040693E-05 6.4419295E+02 + 4.8231528E-05 6.4415384E+02 + 4.9452509E-05 6.4411307E+02 + 5.0704399E-05 6.4407059E+02 + 5.1987980E-05 6.4402634E+02 + 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+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 + 8.0009708E-06 1.5579683E-01 + 8.9699465E-06 1.5579696E-01 + 9.9942923E-06 1.5579709E-01 + 1.1074008E-05 1.5579723E-01 + 1.2209094E-05 1.5579738E-01 + 1.3399550E-05 1.5579753E-01 + 1.4645376E-05 1.5579770E-01 + 1.5946572E-05 1.5579787E-01 + 1.7303138E-05 1.5579804E-01 + 1.8715074E-05 1.5579823E-01 + 2.0182380E-05 1.5579842E-01 + 2.1705056E-05 1.5579862E-01 + 2.3283102E-05 1.5579883E-01 + 2.4916518E-05 1.5579904E-01 + 2.6605304E-05 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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 + 9.9666072E-07 4.1018991E-01 + 1.3565660E-06 4.1018984E-01 + 1.7718413E-06 4.1018977E-01 + 2.2424866E-06 4.1018968E-01 + 2.7685020E-06 4.1018958E-01 + 3.3498874E-06 4.1018948E-01 + 3.9866429E-06 4.1018936E-01 + 4.6787684E-06 4.1018924E-01 + 5.4262639E-06 4.1018911E-01 + 6.2291295E-06 4.1018897E-01 + 7.0873652E-06 4.1018882E-01 + 8.0009708E-06 4.1018866E-01 + 8.9699465E-06 4.1018849E-01 + 9.9942923E-06 4.1018831E-01 + 1.1074008E-05 4.1018812E-01 + 1.2209094E-05 4.1018793E-01 + 1.3399550E-05 4.1018772E-01 + 1.4645376E-05 4.1018751E-01 + 1.5946572E-05 4.1018729E-01 + 1.7303138E-05 4.1018705E-01 + 1.8715074E-05 4.1018681E-01 + 2.0182380E-05 4.1018656E-01 + 2.1705056E-05 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1.0000000E+00 + 4.8242935E+04 1.0000000E+00 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 + 2.8814729E-05 1.1559964E+03 + 2.9544175E-05 1.1559568E+03 + 3.0292087E-05 1.1559153E+03 + 3.1058933E-05 1.1558718E+03 + 3.1845191E-05 1.1558262E+03 + 3.2651353E-05 1.1557785E+03 + 3.3477923E-05 1.1557284E+03 + 3.4325418E-05 1.1556761E+03 + 3.5194367E-05 1.1556212E+03 + 3.6085313E-05 1.1555638E+03 + 3.6998814E-05 1.1555037E+03 + 3.7935440E-05 1.1554409E+03 + 3.8895776E-05 1.1553751E+03 + 3.9880424E-05 1.1553064E+03 + 4.0889997E-05 1.1552345E+03 + 4.1925128E-05 1.1551593E+03 + 4.2986463E-05 1.1550808E+03 + 4.4074666E-05 1.1549988E+03 + 4.5190416E-05 1.1549132E+03 + 4.6334412E-05 1.1548239E+03 + 4.7507367E-05 1.1547306E+03 + 4.8710016E-05 1.1546334E+03 + 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z_012.den + # ELECTRONS: E = 1.0000000E+06 eV + 0.0000000E+00 4.0973066E-01 + 4.4296032E-07 4.0973062E-01 + 6.9212551E-07 4.0973062E-01 + 9.9666072E-07 4.0973062E-01 + 1.3565660E-06 4.0973062E-01 + 1.7718413E-06 4.0973062E-01 + 2.2424866E-06 4.0973062E-01 + 2.7685020E-06 4.0973062E-01 + 3.3498874E-06 4.0973062E-01 + 3.9866429E-06 4.0973063E-01 + 4.6787684E-06 4.0973064E-01 + 5.4262639E-06 4.0973064E-01 + 6.2291295E-06 4.0973065E-01 + 7.0873652E-06 4.0973067E-01 + 8.0009708E-06 4.0973068E-01 + 8.9699465E-06 4.0973069E-01 + 9.9942923E-06 4.0973071E-01 + 1.1074008E-05 4.0973073E-01 + 1.2209094E-05 4.0973074E-01 + 1.3399550E-05 4.0973076E-01 + 1.4645376E-05 4.0973079E-01 + 1.5946572E-05 4.0973081E-01 + 1.7303138E-05 4.0973083E-01 + 1.8715074E-05 4.0973086E-01 + 2.0182380E-05 4.0973089E-01 + 2.1705056E-05 4.0973092E-01 + 2.3283102E-05 4.0973095E-01 + 2.4916518E-05 4.0973098E-01 + 2.6605304E-05 4.0973101E-01 + 2.8349461E-05 4.0973105E-01 + 3.0148987E-05 4.0973108E-01 + 3.2003883E-05 4.0973112E-01 + 3.3914150E-05 4.0973116E-01 + 3.5879786E-05 4.0973120E-01 + 3.7900793E-05 4.0973124E-01 + 3.9977169E-05 4.0973128E-01 + 4.2108916E-05 4.0973133E-01 + 4.4296032E-05 4.0973138E-01 + 6.9212550E-05 4.0973192E-01 + 9.9666073E-05 4.0973261E-01 + 1.3565660E-04 4.0973344E-01 + 1.7718413E-04 4.0973442E-01 + 2.2424866E-04 4.0973555E-01 + 2.7685020E-04 4.0973682E-01 + 3.3498874E-04 4.0973823E-01 + 3.9866429E-04 4.0973979E-01 + 4.6787684E-04 4.0974150E-01 + 5.4262639E-04 4.0974335E-01 + 6.2291295E-04 4.0974535E-01 + 7.0873652E-04 4.0974748E-01 + 8.0009708E-04 4.0974977E-01 + 8.9699465E-04 4.0975220E-01 + 9.9942923E-04 4.0975477E-01 + 1.1074008E-03 4.0975748E-01 + 1.2209094E-03 4.0976034E-01 + 1.3399550E-03 4.0976334E-01 + 1.4645376E-03 4.0976649E-01 + 1.5946572E-03 4.0976978E-01 + 1.7303138E-03 4.0977321E-01 + 1.8715074E-03 4.0977678E-01 + 2.0182380E-03 4.0978050E-01 + 2.1705056E-03 4.0978435E-01 + 2.3283102E-03 4.0978835E-01 + 2.4916518E-03 4.0979249E-01 + 2.6605304E-03 4.0979677E-01 + 2.8349461E-03 4.0980119E-01 + 3.0148987E-03 4.0980575E-01 + 3.2003883E-03 4.0981045E-01 + 3.3914150E-03 4.0981529E-01 + 3.5879786E-03 4.0982027E-01 + 3.7900792E-03 4.0982539E-01 + 3.9977169E-03 4.0983064E-01 + 4.2108916E-03 4.0983603E-01 + 4.4296032E-03 4.0984157E-01 + 6.9212550E-03 4.0990433E-01 + 9.9666072E-03 4.0998032E-01 + 1.3565660E-02 4.1006896E-01 + 1.7718413E-02 4.1016958E-01 + 2.2424866E-02 4.1028145E-01 + 2.7685020E-02 4.1040376E-01 + 3.3498874E-02 4.1053564E-01 + 3.9866428E-02 4.1067614E-01 + 4.6787683E-02 4.1082430E-01 + 5.4262638E-02 4.1097911E-01 + 6.2291293E-02 4.1113954E-01 + 7.0873649E-02 4.1130455E-01 + 8.0009705E-02 4.1147309E-01 + 8.9699461E-02 4.1164412E-01 + 9.9942917E-02 4.1181662E-01 + 1.1074007E-01 4.1198962E-01 + 1.2209093E-01 4.1216215E-01 + 1.3399549E-01 4.1233332E-01 + 1.4645374E-01 4.1250228E-01 + 1.5946570E-01 4.1266824E-01 + 1.7303136E-01 4.1283050E-01 + 1.8715072E-01 4.1298840E-01 + 2.0182377E-01 4.1314140E-01 + 2.1705053E-01 4.1328903E-01 + 2.3283099E-01 4.1343088E-01 + 2.4916515E-01 4.1356668E-01 + 2.6605300E-01 4.1369622E-01 + 2.8349456E-01 4.1381940E-01 + 3.0148982E-01 4.1393619E-01 + 3.2003877E-01 4.1404667E-01 + 3.3914143E-01 4.1415102E-01 + 3.5879779E-01 4.1424949E-01 + 3.7900784E-01 4.1434243E-01 + 3.9977160E-01 4.1443026E-01 + 4.2108905E-01 4.1451349E-01 + 4.4296021E-01 4.1459270E-01 + 6.9212523E-01 4.1533566E-01 + 9.9666016E-01 4.1667631E-01 + 1.3565649E+00 4.1963448E-01 + 1.7718395E+00 4.2499661E-01 + 2.2424838E+00 4.3316791E-01 + 2.7684976E+00 4.4419266E-01 + 3.3498810E+00 4.5785070E-01 + 3.9866338E+00 4.7376248E-01 + 4.6787559E+00 4.9147466E-01 + 5.4262471E+00 5.1052073E-01 + 6.2291073E+00 5.3045743E-01 + 7.0873364E+00 5.5088575E-01 + 8.0009341E+00 5.7146040E-01 + 8.9699004E+00 5.9189127E-01 + 9.9942350E+00 6.1194238E-01 + 1.1073938E+01 6.3141231E-01 + 1.2209008E+01 6.5018288E-01 + 1.3399447E+01 6.6814909E-01 + 1.4645253E+01 6.8523550E-01 + 1.5946426E+01 7.0139257E-01 + 1.7302966E+01 7.1659395E-01 + 1.8714873E+01 7.3083313E-01 + 2.0182146E+01 7.4412156E-01 + 2.1704786E+01 7.5648396E-01 + 2.3282791E+01 7.6795451E-01 + 2.4916162E+01 7.7857377E-01 + 2.6604899E+01 7.8838459E-01 + 2.8349000E+01 7.9743109E-01 + 3.0148466E+01 8.0575774E-01 + 3.2003296E+01 8.1340848E-01 + 3.3913491E+01 8.2042815E-01 + 3.5879048E+01 8.2686153E-01 + 3.7899969E+01 8.3275316E-01 + 3.9976253E+01 8.3814743E-01 + 4.2107900E+01 8.4308624E-01 + 4.4294908E+01 8.4760939E-01 + 5.3596553E+01 8.6222999E-01 + 6.3783955E+01 8.7264898E-01 + 7.4857083E+01 8.8031964E-01 + 8.6815904E+01 8.8624204E-01 + 9.9660380E+01 8.9108946E-01 + 1.1339047E+02 8.9531769E-01 + 1.2800614E+02 8.9919415E-01 + 1.4350734E+02 9.0289831E-01 + 1.5989402E+02 9.0651874E-01 + 1.7716614E+02 9.1010480E-01 + 1.9532363E+02 9.1367641E-01 + 2.1436646E+02 9.1722924E-01 + 2.3429455E+02 9.2075924E-01 + 2.5510784E+02 9.2424766E-01 + 2.7680628E+02 9.2768206E-01 + 2.9938980E+02 9.3104656E-01 + 3.2285832E+02 9.3432674E-01 + 3.4721178E+02 9.3751362E-01 + 3.7245011E+02 9.4059528E-01 + 3.9857322E+02 9.4356742E-01 + 4.2558104E+02 9.4642357E-01 + 4.5347348E+02 9.4916130E-01 + 4.8225046E+02 9.5177981E-01 + 5.1191189E+02 9.5427773E-01 + 5.4245768E+02 9.5665787E-01 + 5.7388774E+02 9.5892074E-01 + 6.0620197E+02 9.6107011E-01 + 6.3940028E+02 9.6310895E-01 + 6.7348256E+02 9.6504062E-01 + 7.0844870E+02 9.6687000E-01 + 7.4429861E+02 9.6860022E-01 + 7.8103218E+02 9.7023664E-01 + 8.1864928E+02 9.7178293E-01 + 8.5714981E+02 9.7324367E-01 + 8.9653365E+02 9.7462339E-01 + 9.3680068E+02 9.7592570E-01 + 9.7795078E+02 9.7715547E-01 + 1.0199838E+03 9.7831598E-01 + 1.0628997E+03 9.7941151E-01 + 1.1066982E+03 9.8044556E-01 + 1.1513793E+03 9.8142145E-01 + 1.1969428E+03 9.8234293E-01 + 1.2433886E+03 9.8321263E-01 + 1.2907165E+03 9.8403408E-01 + 1.3389264E+03 9.8480977E-01 + 1.3880181E+03 9.8554250E-01 + 1.4379915E+03 9.8623492E-01 + 1.4888465E+03 9.8688911E-01 + 1.5405828E+03 9.8750775E-01 + 1.5932004E+03 9.8809258E-01 + 1.6466991E+03 9.8864585E-01 + 1.7010786E+03 9.8916935E-01 + 1.7563389E+03 9.8966472E-01 + 1.8124798E+03 9.9013386E-01 + 1.8695010E+03 9.9057802E-01 + 1.9274025E+03 9.9099898E-01 + 1.9861840E+03 9.9139789E-01 + 2.0458454E+03 9.9177610E-01 + 2.1063865E+03 9.9213486E-01 + 2.1678071E+03 9.9247510E-01 + 2.2301070E+03 9.9279817E-01 + 2.2932861E+03 9.9310482E-01 + 2.3573441E+03 9.9339617E-01 + 2.4222808E+03 9.9367300E-01 + 2.4880960E+03 9.9393606E-01 + 2.5547896E+03 9.9418627E-01 + 2.6223614E+03 9.9442417E-01 + 2.6908110E+03 9.9465064E-01 + 2.7601384E+03 9.9486621E-01 + 2.8303433E+03 9.9507148E-01 + 2.9014255E+03 9.9526706E-01 + 2.9733848E+03 9.9545334E-01 + 3.0462210E+03 9.9563100E-01 + 3.1199338E+03 9.9580039E-01 + 3.1945230E+03 9.9596202E-01 + 3.2699884E+03 9.9611628E-01 + 3.3463297E+03 9.9626348E-01 + 3.4235468E+03 9.9640409E-01 + 3.5016394E+03 9.9653836E-01 + 3.5806072E+03 9.9666674E-01 + 3.6604500E+03 9.9678946E-01 + 3.7411676E+03 9.9690680E-01 + 3.8227598E+03 9.9701905E-01 + 3.9052262E+03 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9.9969278E-01 + 1.2707914E+04 9.9971335E-01 + 1.3081576E+04 9.9973219E-01 + 1.3460527E+04 9.9975035E-01 + 1.3844758E+04 9.9976680E-01 + 1.4234262E+04 9.9978286E-01 + 1.4629033E+04 9.9979742E-01 + 1.5029062E+04 9.9981154E-01 + 1.5434342E+04 9.9982458E-01 + 1.5844865E+04 9.9983693E-01 + 1.6260623E+04 9.9984865E-01 + 1.6681609E+04 9.9985952E-01 + 1.7107814E+04 9.9986995E-01 + 1.7539231E+04 9.9987956E-01 + 1.7975850E+04 9.9988876E-01 + 1.8417665E+04 9.9989739E-01 + 1.8864665E+04 9.9990555E-01 + 1.9316844E+04 9.9991333E-01 + 1.9774192E+04 9.9992062E-01 + 2.0236700E+04 9.9992764E-01 + 2.0704360E+04 9.9993428E-01 + 2.1177163E+04 9.9994065E-01 + 2.1655099E+04 9.9994671E-01 + 2.2138161E+04 9.9995246E-01 + 2.2626337E+04 9.9995796E-01 + 2.3119621E+04 9.9996314E-01 + 2.3618000E+04 9.9996808E-01 + 2.4121468E+04 9.9997273E-01 + 2.4630013E+04 9.9997712E-01 + 2.5143626E+04 9.9998131E-01 + 2.5662297E+04 9.9998528E-01 + 2.6186017E+04 9.9998908E-01 + 2.6714775E+04 9.9999272E-01 + 2.7248562E+04 9.9999624E-01 + 2.8331179E+04 1.0000000E+00 + 5.6662359E+04 1.0000000E+00 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 + 2.7983664E-05 1.4964096E+03 + 2.8692072E-05 1.4963531E+03 + 2.9418413E-05 1.4962939E+03 + 3.0163142E-05 1.4962318E+03 + 3.0926723E-05 1.4961668E+03 + 3.1709634E-05 1.4960986E+03 + 3.2512365E-05 1.4960273E+03 + 3.3335416E-05 1.4959525E+03 + 3.4179304E-05 1.4958742E+03 + 3.5044554E-05 1.4957922E+03 + 3.5931708E-05 1.4957064E+03 + 3.6841320E-05 1.4956166E+03 + 3.7773959E-05 1.4955226E+03 + 3.8730207E-05 1.4954243E+03 + 3.9710663E-05 1.4953215E+03 + 4.0715939E-05 1.4952141E+03 + 4.1746664E-05 1.4951018E+03 + 4.2803481E-05 1.4949845E+03 + 4.3887052E-05 1.4948620E+03 + 4.4998053E-05 1.4947340E+03 + 4.6137179E-05 1.4946005E+03 + 4.7305142E-05 1.4944612E+03 + 4.8502671E-05 1.4943160E+03 + 4.9730516E-05 1.4941646E+03 + 5.0989444E-05 1.4940069E+03 + 5.2280241E-05 1.4938426E+03 + 5.3603714E-05 1.4936717E+03 + 5.4960691E-05 1.4934939E+03 + 5.6352020E-05 1.4933091E+03 + 5.7778570E-05 1.4931171E+03 + 5.9241233E-05 1.4929178E+03 + 6.0740922E-05 1.4927111E+03 + 6.2278577E-05 1.4924968E+03 + 6.3855156E-05 1.4922748E+03 + 6.5471647E-05 1.4920451E+03 + 6.7129058E-05 1.4918076E+03 + 6.8828427E-05 1.4915623E+03 + 7.0570814E-05 1.4913093E+03 + 7.2357310E-05 1.4910486E+03 + 7.4189030E-05 1.4907802E+03 + 7.6067120E-05 1.4905044E+03 + 7.7992754E-05 1.4902212E+03 + 7.9967134E-05 1.4899309E+03 + 8.1991495E-05 1.4896336E+03 + 8.4067102E-05 1.4893295E+03 + 8.6195253E-05 1.4890186E+03 + 8.8377276E-05 1.4887012E+03 + 9.0614538E-05 1.4883774E+03 + 9.2908434E-05 1.4880472E+03 + 9.5260400E-05 1.4877109E+03 + 9.7671905E-05 1.4873685E+03 + 1.0014446E-04 1.4870201E+03 + 1.0267960E-04 1.4866658E+03 + 1.0527892E-04 1.4863057E+03 + 1.0794404E-04 1.4859399E+03 + 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4.4843958E+01 1.8368615E-29 + 4.5048459E+01 1.3573610E-29 + 4.5253128E+01 1.0026751E-29 + 4.5457966E+01 7.4038530E-30 + 4.5662969E+01 5.4648603E-30 + 4.5868139E+01 4.0309271E-30 + 4.6073473E+01 2.9767660E-30 + 4.6278970E+01 2.1706945E-30 + 4.6484629E+01 1.1257453E-30 + 4.6690450E+01 9.0607457E-31 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 + 4.4296032E-07 3.8904164E-01 + 6.9212551E-07 3.8904166E-01 + 9.9666072E-07 3.8904169E-01 + 1.3565660E-06 3.8904173E-01 + 1.7718413E-06 3.8904177E-01 + 2.2424866E-06 3.8904182E-01 + 2.7685020E-06 3.8904187E-01 + 3.3498874E-06 3.8904194E-01 + 3.9866429E-06 3.8904201E-01 + 4.6787684E-06 3.8904209E-01 + 5.4262639E-06 3.8904218E-01 + 6.2291295E-06 3.8904227E-01 + 7.0873652E-06 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3.9618451E+01 3.0009095E-29 + 3.9818168E+01 2.1514995E-29 + 4.0018086E+01 1.5418525E-29 + 4.0218203E+01 1.1043244E-29 + 4.0418520E+01 7.9121424E-30 + 4.0619033E+01 5.6272840E-30 + 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 + 1.7303138E-05 3.4488480E-01 + 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 + 3.3914150E-05 3.4488748E-01 + 3.5879786E-05 3.4488780E-01 + 3.7900793E-05 3.4488813E-01 + 3.9977169E-05 3.4488847E-01 + 4.2108916E-05 3.4488881E-01 + 4.4296032E-05 3.4488917E-01 + 6.9212550E-05 3.4489324E-01 + 9.9666073E-05 3.4489825E-01 + 1.3565660E-04 3.4490418E-01 + 1.7718413E-04 3.4491104E-01 + 2.2424866E-04 3.4491884E-01 + 2.7685020E-04 3.4492757E-01 + 3.3498874E-04 3.4493722E-01 + 3.9866429E-04 3.4494781E-01 + 4.6787684E-04 3.4495932E-01 + 5.4262639E-04 3.4497177E-01 + 6.2291295E-04 3.4498514E-01 + 7.0873652E-04 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9.9972951E-01 + 2.0236700E+04 9.9974426E-01 + 2.0704360E+04 9.9975837E-01 + 2.1177163E+04 9.9977181E-01 + 2.1655099E+04 9.9978456E-01 + 2.2138161E+04 9.9979670E-01 + 2.2626337E+04 9.9980834E-01 + 2.3119621E+04 9.9981948E-01 + 2.3618000E+04 9.9983004E-01 + 2.4121468E+04 9.9984002E-01 + 2.4630013E+04 9.9984956E-01 + 2.5143626E+04 9.9985872E-01 + 2.5662297E+04 9.9986749E-01 + 2.6186017E+04 9.9987581E-01 + 2.6714775E+04 9.9988374E-01 + 2.7248562E+04 9.9989142E-01 + 2.8331179E+04 9.9990605E-01 + 2.9433787E+04 9.9991941E-01 + 3.0556302E+04 9.9993189E-01 + 3.1698637E+04 9.9994321E-01 + 3.2860706E+04 9.9995353E-01 + 3.4042421E+04 9.9996318E-01 + 3.5243691E+04 9.9997196E-01 + 3.6464425E+04 9.9998056E-01 + 3.7704530E+04 9.9998845E-01 + 3.8963911E+04 9.9999592E-01 + 4.0242473E+04 1.0000000E+00 + 8.0484946E+04 1.0000000E+00 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 + 4.9262563E-05 2.9294133E+03 + 5.0509644E-05 2.9290102E+03 + 5.1788295E-05 2.9285898E+03 + 5.3099315E-05 2.9281518E+03 + 5.4443523E-05 2.9276955E+03 + 5.5821760E-05 2.9272204E+03 + 5.7234886E-05 2.9267260E+03 + 5.8683786E-05 2.9262119E+03 + 6.0169364E-05 2.9256776E+03 + 6.1692549E-05 2.9251226E+03 + 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3.0448635E+01 2.8753148E-29 + 3.0636972E+01 1.4436778E-29 + 3.0825594E+01 1.0455823E-29 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 + 9.9666072E-07 2.3972432E-01 + 1.3565660E-06 2.3972437E-01 + 1.7718413E-06 2.3972443E-01 + 2.2424866E-06 2.3972450E-01 + 2.7685020E-06 2.3972459E-01 + 3.3498874E-06 2.3972468E-01 + 3.9866429E-06 2.3972478E-01 + 4.6787684E-06 2.3972489E-01 + 5.4262639E-06 2.3972501E-01 + 6.2291295E-06 2.3972514E-01 + 7.0873652E-06 2.3972528E-01 + 8.0009708E-06 2.3972543E-01 + 8.9699465E-06 2.3972558E-01 + 9.9942923E-06 2.3972575E-01 + 1.1074008E-05 2.3972593E-01 + 1.2209094E-05 2.3972612E-01 + 1.3399550E-05 2.3972631E-01 + 1.4645376E-05 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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 + 3.3246408E-05 5.1670230E+03 + 3.4088042E-05 5.1665842E+03 + 3.4950982E-05 5.1661244E+03 + 3.5835767E-05 5.1656427E+03 + 3.6742950E-05 5.1651381E+03 + 3.7673099E-05 5.1646097E+03 + 3.8626794E-05 5.1640563E+03 + 3.9604632E-05 5.1634770E+03 + 4.0607224E-05 5.1628708E+03 + 4.1635197E-05 5.1622364E+03 + 4.2689192E-05 5.1615727E+03 + 4.3769870E-05 5.1608787E+03 + 4.4877904E-05 5.1601530E+03 + 4.6013989E-05 5.1593945E+03 + 4.7178833E-05 5.1586019E+03 + 4.8373165E-05 5.1577740E+03 + 4.9597731E-05 5.1569095E+03 + 5.0853298E-05 5.1560071E+03 + 5.2140648E-05 5.1550656E+03 + 5.3460588E-05 5.1540836E+03 + 5.4813942E-05 5.1530598E+03 + 5.6201555E-05 5.1519930E+03 + 5.7624296E-05 5.1508819E+03 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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 + 3.3498874E-06 4.6711357E-01 + 3.9866429E-06 4.6711347E-01 + 4.6787684E-06 4.6711337E-01 + 5.4262639E-06 4.6711326E-01 + 6.2291295E-06 4.6711314E-01 + 7.0873652E-06 4.6711302E-01 + 8.0009708E-06 4.6711289E-01 + 8.9699465E-06 4.6711275E-01 + 9.9942923E-06 4.6711261E-01 + 1.1074008E-05 4.6711246E-01 + 1.2209094E-05 4.6711230E-01 + 1.3399550E-05 4.6711214E-01 + 1.4645376E-05 4.6711197E-01 + 1.5946572E-05 4.6711179E-01 + 1.7303138E-05 4.6711161E-01 + 1.8715074E-05 4.6711142E-01 + 2.0182380E-05 4.6711123E-01 + 2.1705056E-05 4.6711102E-01 + 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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 + 3.3419073E-05 7.2256743E+03 + 3.4265078E-05 7.2249663E+03 + 3.5132499E-05 7.2242242E+03 + 3.6021880E-05 7.2234467E+03 + 3.6933775E-05 7.2226321E+03 + 3.7868754E-05 7.2217788E+03 + 3.8827402E-05 7.2208853E+03 + 3.9810319E-05 7.2199497E+03 + 4.0818118E-05 7.2189703E+03 + 4.1851429E-05 7.2179453E+03 + 4.2910898E-05 7.2168728E+03 + 4.3997188E-05 7.2157509E+03 + 4.5110977E-05 7.2145776E+03 + 4.6252962E-05 7.2133509E+03 + 4.7423856E-05 7.2120689E+03 + 4.8624390E-05 7.2107293E+03 + 4.9855316E-05 7.2093301E+03 + 5.1117403E-05 7.2078692E+03 + 5.2411440E-05 7.2063443E+03 + 5.3738235E-05 7.2047533E+03 + 5.5098617E-05 7.2030941E+03 + 5.6493437E-05 7.2013645E+03 + 5.7923567E-05 7.1995622E+03 + 5.9389901E-05 7.1976853E+03 + 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3.6547240E-29 + 4.7317347E+01 2.7323213E-29 + 4.7523808E+01 2.0421494E-29 + 4.7730426E+01 1.5258660E-29 + 4.7937199E+01 1.1397538E-29 + 4.8144125E+01 8.5106235E-30 + 4.8351205E+01 6.3526343E-30 + 4.8558437E+01 4.7398902E-30 + 4.8765820E+01 3.5351457E-30 + 4.8973353E+01 2.6337167E-30 + 4.9181036E+01 1.9701574E-30 + 4.9388866E+01 1.4249788E-30 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 + 1.4841482E-05 2.8241257E-01 + 2.0200906E-05 2.8241296E-01 + 2.6384857E-05 2.8241341E-01 + 3.3393334E-05 2.8241392E-01 + 4.1226338E-05 2.8241450E-01 + 4.9883869E-05 2.8241513E-01 + 5.9365927E-05 2.8241583E-01 + 6.9672512E-05 2.8241659E-01 + 8.0803623E-05 2.8241742E-01 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4.6767545E+01 1.5924838E-29 + 4.6973586E+01 1.1842850E-29 + 4.7179785E+01 8.8042650E-30 + 4.7386142E+01 6.5429474E-30 + 4.7592656E+01 4.8604729E-30 + 4.7799325E+01 3.6092791E-30 + 4.8006149E+01 2.6763985E-30 + 4.8213127E+01 1.9986040E-30 + 4.8420258E+01 1.4105076E-30 + 4.8627540E+01 1.3590674E-30 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 + 1.0306585E-05 2.5904767E-01 + 1.4841482E-05 2.5904803E-01 + 2.0200906E-05 2.5904846E-01 + 2.6384857E-05 2.5904896E-01 + 3.3393334E-05 2.5904952E-01 + 4.1226338E-05 2.5905015E-01 + 4.9883869E-05 2.5905086E-01 + 5.9365927E-05 2.5905162E-01 + 6.9672512E-05 2.5905246E-01 + 8.0803623E-05 2.5905337E-01 + 9.2759261E-05 2.5905434E-01 + 1.0553943E-04 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9.9999973E-01 + 2.5693160E+06 9.9999989E-01 + 2.6039088E+06 1.0000000E+00 + 5.2078176E+06 1.0000000E+00 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 + 3.6586835E-05 1.7120872E+04 + 3.7513032E-05 1.7118034E+04 + 3.8462675E-05 1.7115061E+04 + 3.9436359E-05 1.7111946E+04 + 4.0434691E-05 1.7108683E+04 + 4.1458296E-05 1.7105267E+04 + 4.2507813E-05 1.7101691E+04 + 4.3583899E-05 1.7097948E+04 + 4.4687225E-05 1.7094031E+04 + 4.5818483E-05 1.7089933E+04 + 4.6978378E-05 1.7085646E+04 + 4.8167635E-05 1.7081164E+04 + 4.9386999E-05 1.7076479E+04 + 5.0637230E-05 1.7071583E+04 + 5.1919111E-05 1.7066469E+04 + 5.3233443E-05 1.7061127E+04 + 5.4581046E-05 1.7055551E+04 + 5.5962764E-05 1.7049732E+04 + 5.7379460E-05 1.7043662E+04 + 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4.5840201E+01 1.7681349E-29 + 4.6045513E+01 1.3094935E-29 + 4.6250988E+01 9.6949351E-30 + 4.6456625E+01 7.1751090E-30 + 4.6662424E+01 5.3080660E-30 + 4.6868383E+01 3.9253732E-30 + 4.7074501E+01 2.8988106E-30 + 4.7280778E+01 2.1556540E-30 + 4.7487211E+01 1.5155162E-30 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 + 1.0306585E-05 2.3848819E-01 + 1.4841482E-05 2.3848857E-01 + 2.0200906E-05 2.3848903E-01 + 2.6384857E-05 2.3848955E-01 + 3.3393334E-05 2.3849014E-01 + 4.1226338E-05 2.3849081E-01 + 4.9883869E-05 2.3849155E-01 + 5.9365927E-05 2.3849236E-01 + 6.9672512E-05 2.3849324E-01 + 8.0803623E-05 2.3849419E-01 + 9.2759261E-05 2.3849521E-01 + 1.0553943E-04 2.3849631E-01 + 1.1914412E-04 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4.5852998E+01 5.3449675E-30 + 4.6058320E+01 3.9368425E-30 + 4.6263805E+01 2.8956836E-30 + 4.6469452E+01 2.1446197E-30 + 4.6675261E+01 1.5021618E-30 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 + 1.0306585E-05 2.2029008E-01 + 1.4841482E-05 2.2029047E-01 + 2.0200906E-05 2.2029093E-01 + 2.6384857E-05 2.2029147E-01 + 3.3393334E-05 2.2029208E-01 + 4.1226338E-05 2.2029276E-01 + 4.9883869E-05 2.2029352E-01 + 5.9365927E-05 2.2029435E-01 + 6.9672512E-05 2.2029525E-01 + 8.0803623E-05 2.2029623E-01 + 9.2759261E-05 2.2029728E-01 + 1.0553943E-04 2.2029840E-01 + 1.1914412E-04 2.2029960E-01 + 1.3357334E-04 2.2030087E-01 + 1.4882708E-04 2.2030221E-01 + 1.6490535E-04 2.2030363E-01 + 1.8180815E-04 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z_029.den + # ELECTRONS: E = 5.0000000E+06 eV + 0.0000000E+00 1.8115399E-01 + 6.5962141E-06 1.8115448E-01 + 1.0306585E-05 1.8115477E-01 + 1.4841482E-05 1.8115512E-01 + 2.0200906E-05 1.8115554E-01 + 2.6384857E-05 1.8115603E-01 + 3.3393334E-05 1.8115659E-01 + 4.1226338E-05 1.8115722E-01 + 4.9883869E-05 1.8115791E-01 + 5.9365927E-05 1.8115866E-01 + 6.9672512E-05 1.8115949E-01 + 8.0803623E-05 1.8116038E-01 + 9.2759261E-05 1.8116134E-01 + 1.0553943E-04 1.8116236E-01 + 1.1914412E-04 1.8116345E-01 + 1.3357334E-04 1.8116461E-01 + 1.4882708E-04 1.8116583E-01 + 1.6490535E-04 1.8116713E-01 + 1.8180815E-04 1.8116848E-01 + 1.9953548E-04 1.8116991E-01 + 2.1808733E-04 1.8117140E-01 + 2.3746371E-04 1.8117296E-01 + 2.5766461E-04 1.8117459E-01 + 2.7869005E-04 1.8117628E-01 + 3.0054001E-04 1.8117804E-01 + 3.2321449E-04 1.8117986E-01 + 3.4671350E-04 1.8118176E-01 + 3.7103704E-04 1.8118371E-01 + 3.9618511E-04 1.8118574E-01 + 4.2215770E-04 1.8118783E-01 + 4.4895482E-04 1.8118999E-01 + 4.7657647E-04 1.8119222E-01 + 5.0502264E-04 1.8119451E-01 + 5.3429334E-04 1.8119687E-01 + 5.6438857E-04 1.8119930E-01 + 5.9530832E-04 1.8120179E-01 + 6.2705260E-04 1.8120435E-01 + 6.5962141E-04 1.8120698E-01 + 1.0306585E-03 1.8123692E-01 + 1.4841482E-03 1.8127353E-01 + 2.0200906E-03 1.8131681E-01 + 2.6384856E-03 1.8136674E-01 + 3.3393334E-03 1.8142333E-01 + 4.1226338E-03 1.8148655E-01 + 4.9883869E-03 1.8155642E-01 + 5.9365927E-03 1.8163291E-01 + 6.9672512E-03 1.8171601E-01 + 8.0803623E-03 1.8180571E-01 + 9.2759261E-03 1.8190201E-01 + 1.0553943E-02 1.8200488E-01 + 1.1914412E-02 1.8211432E-01 + 1.3357334E-02 1.8223030E-01 + 1.4882708E-02 1.8235282E-01 + 1.6490535E-02 1.8248185E-01 + 1.8180815E-02 1.8261739E-01 + 1.9953548E-02 1.8275940E-01 + 2.1808733E-02 1.8290788E-01 + 2.3746371E-02 1.8306280E-01 + 2.5766461E-02 1.8322414E-01 + 2.7869005E-02 1.8339188E-01 + 3.0054001E-02 1.8356601E-01 + 3.2321449E-02 1.8374649E-01 + 3.4671350E-02 1.8393331E-01 + 3.7103704E-02 1.8412644E-01 + 3.9618511E-02 1.8432586E-01 + 4.2215770E-02 1.8453154E-01 + 4.4895482E-02 1.8474346E-01 + 4.7657647E-02 1.8496160E-01 + 5.0502264E-02 1.8518592E-01 + 5.3429334E-02 1.8541640E-01 + 5.6438857E-02 1.8565301E-01 + 5.9530832E-02 1.8589573E-01 + 6.2705260E-02 1.8614452E-01 + 6.5962141E-02 1.8639937E-01 + 1.0306585E-01 1.8927407E-01 + 1.4841482E-01 1.9272046E-01 + 2.0200906E-01 1.9670696E-01 + 2.6384856E-01 2.0120210E-01 + 3.3393334E-01 2.0617573E-01 + 4.1226338E-01 2.1159955E-01 + 4.9883868E-01 2.1744728E-01 + 5.9365926E-01 2.2369447E-01 + 6.9672510E-01 2.3031808E-01 + 8.0803620E-01 2.3729600E-01 + 9.2759258E-01 2.4460656E-01 + 1.0553942E+00 2.5222810E-01 + 1.1914411E+00 2.6013870E-01 + 1.3357333E+00 2.6831605E-01 + 1.4882707E+00 2.7673740E-01 + 1.6490534E+00 2.8537970E-01 + 1.8180814E+00 2.9421968E-01 + 1.9953546E+00 3.0323410E-01 + 2.1808731E+00 3.1239985E-01 + 2.3746369E+00 3.2169419E-01 + 2.5766459E+00 3.3109481E-01 + 2.7869002E+00 3.4058009E-01 + 3.0053997E+00 3.5012912E-01 + 3.2321445E+00 3.5972192E-01 + 3.4671346E+00 3.6933946E-01 + 3.7103699E+00 3.7896373E-01 + 3.9618505E+00 3.8857774E-01 + 4.2215763E+00 3.9816554E-01 + 4.4895475E+00 4.0771222E-01 + 4.7657638E+00 4.1720386E-01 + 5.0502254E+00 4.2662758E-01 + 5.3429323E+00 4.3597152E-01 + 5.6438845E+00 4.4522476E-01 + 5.9530819E+00 4.5437734E-01 + 6.2705245E+00 4.6342017E-01 + 6.5962124E+00 4.7234500E-01 + 1.0306580E+01 5.5381338E-01 + 1.4841473E+01 6.1926124E-01 + 2.0200890E+01 6.6904184E-01 + 2.6384830E+01 7.0563681E-01 + 3.3393291E+01 7.3219470E-01 + 4.1226273E+01 7.5170821E-01 + 4.9883773E+01 7.6663523E-01 + 5.9365791E+01 7.7880003E-01 + 6.9672325E+01 7.8944491E-01 + 8.0803372E+01 7.9934347E-01 + 9.2758930E+01 8.0892530E-01 + 1.0553900E+02 8.1838679E-01 + 1.1914357E+02 8.2777764E-01 + 1.3357265E+02 8.3706429E-01 + 1.4882623E+02 8.4617366E-01 + 1.6490431E+02 8.5505224E-01 + 1.8180688E+02 8.6350217E-01 + 1.9953394E+02 8.7155722E-01 + 2.1808550E+02 8.7917771E-01 + 2.3746154E+02 8.8632940E-01 + 2.5766206E+02 8.9298592E-01 + 2.7868706E+02 8.9913173E-01 + 3.0053653E+02 9.0476493E-01 + 3.2321047E+02 9.0989865E-01 + 3.4670888E+02 9.1455916E-01 + 3.7103175E+02 9.1878147E-01 + 3.9617907E+02 9.2260497E-01 + 4.2215084E+02 9.2606860E-01 + 4.4894707E+02 9.2920727E-01 + 4.7656773E+02 9.3205134E-01 + 5.0501283E+02 9.3462733E-01 + 5.3428236E+02 9.3695897E-01 + 5.6437631E+02 9.3906939E-01 + 5.9529469E+02 9.4098235E-01 + 6.2703747E+02 9.4272163E-01 + 6.5960467E+02 9.4431051E-01 + 7.9811739E+02 9.4954622E-01 + 9.4982011E+02 9.5356051E-01 + 1.1147124E+03 9.5685210E-01 + 1.2927936E+03 9.5975497E-01 + 1.4840634E+03 9.6239236E-01 + 1.6885211E+03 9.6486349E-01 + 1.9061660E+03 9.6719424E-01 + 2.1369976E+03 9.6939758E-01 + 2.3810151E+03 9.7148569E-01 + 2.6382177E+03 9.7344900E-01 + 2.9086048E+03 9.7529764E-01 + 3.1921754E+03 9.7702575E-01 + 3.4889287E+03 9.7863884E-01 + 3.7988638E+03 9.8014075E-01 + 4.1219798E+03 9.8153304E-01 + 4.4582756E+03 9.8282506E-01 + 4.8077503E+03 9.8401849E-01 + 5.1704027E+03 9.8512221E-01 + 5.5462319E+03 9.8614089E-01 + 5.9352365E+03 9.8708036E-01 + 6.3374155E+03 9.8794774E-01 + 6.7527677E+03 9.8874670E-01 + 7.1812916E+03 9.8948446E-01 + 7.6229862E+03 9.9016448E-01 + 8.0778499E+03 9.9079219E-01 + 8.5458814E+03 9.9137193E-01 + 9.0270794E+03 9.9190699E-01 + 9.5214423E+03 9.9240212E-01 + 1.0028969E+04 9.9285960E-01 + 1.0549657E+04 9.9328335E-01 + 1.1083505E+04 9.9367581E-01 + 1.1630512E+04 9.9403952E-01 + 1.2190676E+04 9.9437726E-01 + 1.2763996E+04 9.9469059E-01 + 1.3350469E+04 9.9498209E-01 + 1.3950093E+04 9.9525307E-01 + 1.4562868E+04 9.9550545E-01 + 1.5188791E+04 9.9574072E-01 + 1.5827860E+04 9.9596000E-01 + 1.6480073E+04 9.9616493E-01 + 1.7145428E+04 9.9635622E-01 + 1.7823923E+04 9.9653524E-01 + 1.8515557E+04 9.9670278E-01 + 1.9220327E+04 9.9685969E-01 + 1.9938230E+04 9.9700693E-01 + 2.0669265E+04 9.9714497E-01 + 2.1413430E+04 9.9727475E-01 + 2.2170722E+04 9.9739664E-01 + 2.2941139E+04 9.9751135E-01 + 2.3724678E+04 9.9761938E-01 + 2.4521338E+04 9.9772111E-01 + 2.5331115E+04 9.9781713E-01 + 2.6154007E+04 9.9790765E-01 + 2.6990012E+04 9.9799321E-01 + 2.7839128E+04 9.9807404E-01 + 2.8701351E+04 9.9815048E-01 + 2.9576679E+04 9.9822289E-01 + 3.0465109E+04 9.9829138E-01 + 3.1366639E+04 9.9835640E-01 + 3.2281266E+04 9.9841799E-01 + 3.3208987E+04 9.9847647E-01 + 3.4149799E+04 9.9853203E-01 + 3.5103700E+04 9.9858480E-01 + 3.6070686E+04 9.9863500E-01 + 3.7050754E+04 9.9868277E-01 + 3.8043903E+04 9.9872824E-01 + 3.9050127E+04 9.9877156E-01 + 4.0069426E+04 9.9881286E-01 + 4.1101794E+04 9.9885224E-01 + 4.2147230E+04 9.9888981E-01 + 4.3205730E+04 9.9892572E-01 + 4.4277291E+04 9.9895998E-01 + 4.5361909E+04 9.9899276E-01 + 4.6459581E+04 9.9902411E-01 + 4.7570305E+04 9.9905407E-01 + 4.8694075E+04 9.9908279E-01 + 4.9830890E+04 9.9911028E-01 + 5.0980746E+04 9.9913663E-01 + 5.2143639E+04 9.9916188E-01 + 5.3319565E+04 9.9918610E-01 + 5.4508521E+04 9.9920935E-01 + 5.5710504E+04 9.9923164E-01 + 5.6925509E+04 9.9925309E-01 + 5.8153534E+04 9.9927367E-01 + 5.9394574E+04 9.9929346E-01 + 6.0648625E+04 9.9931250E-01 + 6.1915684E+04 9.9933079E-01 + 6.3195746E+04 9.9934842E-01 + 6.4488809E+04 9.9936538E-01 + 6.5794868E+04 9.9938174E-01 + 6.9116845E+04 9.9942006E-01 + 7.2519960E+04 9.9945507E-01 + 7.6004146E+04 9.9948715E-01 + 7.9569338E+04 9.9951657E-01 + 8.3215467E+04 9.9954367E-01 + 8.6942465E+04 9.9956862E-01 + 9.0750260E+04 9.9959167E-01 + 9.4638780E+04 9.9961299E-01 + 9.8607950E+04 9.9963271E-01 + 1.0265770E+05 9.9965105E-01 + 1.0678794E+05 9.9966804E-01 + 1.1099860E+05 9.9968391E-01 + 1.1528961E+05 9.9969865E-01 + 1.1966087E+05 9.9971242E-01 + 1.2411230E+05 9.9972532E-01 + 1.2864382E+05 9.9973735E-01 + 1.3325535E+05 9.9974872E-01 + 1.3794680E+05 9.9975933E-01 + 1.4271806E+05 9.9976935E-01 + 1.4756907E+05 9.9977877E-01 + 1.5249972E+05 9.9978763E-01 + 1.5750991E+05 9.9979606E-01 + 1.6259956E+05 9.9980389E-01 + 1.6776857E+05 9.9981141E-01 + 1.7301684E+05 9.9981842E-01 + 1.7834426E+05 9.9982512E-01 + 1.8375074E+05 9.9983147E-01 + 1.8923618E+05 9.9983736E-01 + 1.9480047E+05 9.9984318E-01 + 2.0044350E+05 9.9984840E-01 + 2.0616516E+05 9.9985376E-01 + 2.1196536E+05 9.9985852E-01 + 2.1784397E+05 9.9986326E-01 + 2.2380088E+05 9.9986767E-01 + 2.2983599E+05 9.9987199E-01 + 2.3594917E+05 9.9987608E-01 + 2.4214032E+05 9.9987991E-01 + 2.4840930E+05 9.9988367E-01 + 2.5475601E+05 9.9988715E-01 + 2.6118033E+05 9.9989061E-01 + 2.6768212E+05 9.9989382E-01 + 2.7426127E+05 9.9989692E-01 + 2.8091765E+05 9.9989988E-01 + 2.8765113E+05 9.9990272E-01 + 2.9446159E+05 9.9990551E-01 + 3.0134890E+05 9.9990813E-01 + 3.0831292E+05 9.9991066E-01 + 3.1535353E+05 9.9991310E-01 + 3.2247058E+05 9.9991548E-01 + 3.2966395E+05 9.9991778E-01 + 3.3693349E+05 9.9991994E-01 + 3.4427907E+05 9.9992203E-01 + 3.5170055E+05 9.9992404E-01 + 3.5919778E+05 9.9992601E-01 + 3.6677063E+05 9.9992791E-01 + 3.7441895E+05 9.9992969E-01 + 3.8214259E+05 9.9993141E-01 + 3.8994141E+05 9.9993309E-01 + 3.9781526E+05 9.9993476E-01 + 4.0576399E+05 9.9993635E-01 + 4.2188547E+05 9.9993932E-01 + 4.3830464E+05 9.9994219E-01 + 4.5502023E+05 9.9994481E-01 + 4.7203098E+05 9.9994728E-01 + 4.8933560E+05 9.9994964E-01 + 5.0693276E+05 9.9995179E-01 + 5.2482112E+05 9.9995394E-01 + 5.4299932E+05 9.9995582E-01 + 5.6146598E+05 9.9995770E-01 + 5.8021969E+05 9.9995943E-01 + 5.9925902E+05 9.9996103E-01 + 6.1858253E+05 9.9996270E-01 + 6.3818873E+05 9.9996412E-01 + 6.5807615E+05 9.9996564E-01 + 6.7824326E+05 9.9996691E-01 + 6.9868852E+05 9.9996814E-01 + 7.1941039E+05 9.9996940E-01 + 7.4040728E+05 9.9997039E-01 + 7.6167759E+05 9.9997178E-01 + 7.8321971E+05 9.9997259E-01 + 8.0503199E+05 9.9997404E-01 + 8.2711277E+05 9.9997429E-01 + 8.4946038E+05 9.9997592E-01 + 8.7207310E+05 9.9997621E-01 + 8.9494922E+05 9.9997734E-01 + 9.1808700E+05 9.9997810E-01 + 9.4148466E+05 9.9997898E-01 + 9.6514044E+05 9.9997981E-01 + 9.8905253E+05 9.9998039E-01 + 1.0132191E+06 9.9998106E-01 + 1.0376383E+06 9.9998158E-01 + 1.0623083E+06 9.9998226E-01 + 1.0872273E+06 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4.3561771E-28 + 4.1727494E+01 3.1992722E-28 + 4.1929257E+01 2.3488966E-28 + 4.2131208E+01 1.7240269E-28 + 4.2333345E+01 1.2650038E-28 + 4.2535667E+01 9.2791296E-29 + 4.2738171E+01 6.8044005E-29 + 4.2940858E+01 4.9881430E-29 + 4.3143726E+01 3.6555512E-29 + 4.3346773E+01 2.6781169E-29 + 4.3549999E+01 1.9613968E-29 + 4.3753402E+01 1.4360045E-29 + 4.3956981E+01 1.0509779E-29 + 4.4160735E+01 7.6889565E-30 + 4.4364663E+01 5.6232740E-30 + 4.4568764E+01 4.1088082E-30 + 4.4773035E+01 3.0071604E-30 + 4.4977477E+01 2.1915797E-30 + 4.5182089E+01 1.5533001E-30 + 4.5386868E+01 1.4346824E-30 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 + 1.0306585E-05 1.8961766E-01 + 1.4841482E-05 1.8961805E-01 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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 + 1.0306585E-05 2.1642863E-01 + 1.4841482E-05 2.1642893E-01 + 2.0200906E-05 2.1642929E-01 + 2.6384857E-05 2.1642970E-01 + 3.3393334E-05 2.1643017E-01 + 4.1226338E-05 2.1643070E-01 + 4.9883869E-05 2.1643128E-01 + 5.9365927E-05 2.1643192E-01 + 6.9672512E-05 2.1643262E-01 + 8.0803623E-05 2.1643337E-01 + 9.2759261E-05 2.1643418E-01 + 1.0553943E-04 2.1643505E-01 + 1.1914412E-04 2.1643598E-01 + 1.3357334E-04 2.1643696E-01 + 1.4882708E-04 2.1643800E-01 + 1.6490535E-04 2.1643909E-01 + 1.8180815E-04 2.1644025E-01 + 1.9953548E-04 2.1644145E-01 + 2.1808733E-04 2.1644272E-01 + 2.3746371E-04 2.1644404E-01 + 2.5766461E-04 2.1644542E-01 + 2.7869005E-04 2.1644686E-01 + 3.0054001E-04 2.1644835E-01 + 3.2321449E-04 2.1644990E-01 + 3.4671350E-04 2.1645151E-01 + 3.7103704E-04 2.1645318E-01 + 3.9618511E-04 2.1645490E-01 + 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3.1007997E+06 1.0000000E+00 + 6.2015995E+06 1.0000000E+00 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 + 3.9460012E-05 3.1461007E+04 + 4.0458943E-05 3.1453762E+04 + 4.1483161E-05 3.1446171E+04 + 4.2533308E-05 3.1438220E+04 + 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 + 6.1885478E-05 3.1264077E+04 + 6.3452107E-05 3.1247952E+04 + 6.5058394E-05 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5.3040884E-30 + 4.6873324E+01 3.9151101E-30 + 4.7079447E+01 2.4475645E-30 + 4.7285727E+01 1.8192218E-30 + 4.7492164E+01 1.3632992E-30 + 4.7698758E+01 9.6614050E-31 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 + 1.0306585E-05 2.1587126E-01 + 1.4841482E-05 2.1587166E-01 + 2.0200906E-05 2.1587214E-01 + 2.6384857E-05 2.1587268E-01 + 3.3393334E-05 2.1587331E-01 + 4.1226338E-05 2.1587401E-01 + 4.9883869E-05 2.1587478E-01 + 5.9365927E-05 2.1587563E-01 + 6.9672512E-05 2.1587656E-01 + 8.0803623E-05 2.1587756E-01 + 9.2759261E-05 2.1587863E-01 + 1.0553943E-04 2.1587978E-01 + 1.1914412E-04 2.1588101E-01 + 1.3357334E-04 2.1588231E-01 + 1.4882708E-04 2.1588368E-01 + 1.6490535E-04 2.1588513E-01 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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 + 1.0306585E-05 2.0862002E-01 + 1.4841482E-05 2.0862049E-01 + 2.0200906E-05 2.0862105E-01 + 2.6384857E-05 2.0862170E-01 + 3.3393334E-05 2.0862244E-01 + 4.1226338E-05 2.0862326E-01 + 4.9883869E-05 2.0862418E-01 + 5.9365927E-05 2.0862518E-01 + 6.9672512E-05 2.0862627E-01 + 8.0803623E-05 2.0862745E-01 + 9.2759261E-05 2.0862872E-01 + 1.0553943E-04 2.0863008E-01 + 1.1914412E-04 2.0863152E-01 + 1.3357334E-04 2.0863306E-01 + 1.4882708E-04 2.0863468E-01 + 1.6490535E-04 2.0863639E-01 + 1.8180815E-04 2.0863819E-01 + 1.9953548E-04 2.0864007E-01 + 2.1808733E-04 2.0864205E-01 + 2.3746371E-04 2.0864411E-01 + 2.5766461E-04 2.0864626E-01 + 2.7869005E-04 2.0864850E-01 + 3.0054001E-04 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1.0000000E+00 + 7.3066588E+06 1.0000000E+00 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 + 3.9212252E-05 4.3976521E+04 + 4.0204911E-05 4.3965048E+04 + 4.1222699E-05 4.3953027E+04 + 4.2266252E-05 4.3940433E+04 + 4.3336223E-05 4.3927242E+04 + 4.4433280E-05 4.3913429E+04 + 4.5558108E-05 4.3898967E+04 + 4.6711412E-05 4.3883829E+04 + 4.7893911E-05 4.3867986E+04 + 4.9106346E-05 4.3851410E+04 + 5.0349472E-05 4.3834072E+04 + 5.1624069E-05 4.3815941E+04 + 5.2930931E-05 4.3796986E+04 + 5.4270877E-05 4.3777176E+04 + 5.5644743E-05 4.3756478E+04 + 5.7053389E-05 4.3734861E+04 + 5.8497693E-05 4.3712291E+04 + 5.9978561E-05 4.3688734E+04 + 6.1496916E-05 4.3664158E+04 + 6.3053708E-05 4.3638529E+04 + 6.4649910E-05 4.3611814E+04 + 6.6286519E-05 4.3583979E+04 + 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3.3119588E+01 1.0284262E-29 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 + 1.0306585E-05 1.7917622E-01 + 1.4841482E-05 1.7917677E-01 + 2.0200906E-05 1.7917741E-01 + 2.6384857E-05 1.7917817E-01 + 3.3393334E-05 1.7917902E-01 + 4.1226338E-05 1.7917997E-01 + 4.9883869E-05 1.7918103E-01 + 5.9365927E-05 1.7918218E-01 + 6.9672512E-05 1.7918344E-01 + 8.0803623E-05 1.7918480E-01 + 9.2759261E-05 1.7918626E-01 + 1.0553943E-04 1.7918783E-01 + 1.1914412E-04 1.7918949E-01 + 1.3357334E-04 1.7919126E-01 + 1.4882708E-04 1.7919313E-01 + 1.6490535E-04 1.7919510E-01 + 1.8180815E-04 1.7919717E-01 + 1.9953548E-04 1.7919935E-01 + 2.1808733E-04 1.7920162E-01 + 2.3746371E-04 1.7920400E-01 + 2.5766461E-04 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1.0000000E+00 + 8.1328571E+06 1.0000000E+00 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 + 3.9063096E-05 5.4382088E+04 + 4.0051979E-05 5.4367015E+04 + 4.1065895E-05 5.4351220E+04 + 4.2105479E-05 5.4334671E+04 + 4.3171379E-05 5.4317334E+04 + 4.4264263E-05 5.4299177E+04 + 4.5384813E-05 5.4280163E+04 + 4.6533730E-05 5.4260256E+04 + 4.7711731E-05 5.4239420E+04 + 4.8919554E-05 5.4217615E+04 + 5.0157952E-05 5.4194802E+04 + 5.1427700E-05 5.4170941E+04 + 5.2729591E-05 5.4145990E+04 + 5.4064440E-05 5.4119907E+04 + 5.5433080E-05 5.4092648E+04 + 5.6836368E-05 5.4064170E+04 + 5.8275179E-05 5.4034429E+04 + 5.9750413E-05 5.4003378E+04 + 6.1262993E-05 5.3970972E+04 + 6.2813863E-05 5.3937167E+04 + 6.4403993E-05 5.3901915E+04 + 6.6034377E-05 5.3865171E+04 + 6.7706034E-05 5.3826891E+04 + 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6.8263032E+01 1.2160513E-30 + 6.8481133E+01 9.7019683E-31 + 6.8699322E+01 7.7380275E-31 + 6.8917599E+01 6.1693779E-31 + 6.9135965E+01 4.9165809E-31 + 6.9354417E+01 3.9165642E-31 + 6.9572956E+01 3.1147074E-31 + 6.9791581E+01 2.4971725E-31 + 7.0010293E+01 1.8804965E-31 + 7.0229089E+01 1.9696258E-31 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 + 1.0306585E-05 2.9860248E-01 + 1.4841482E-05 2.9860164E-01 + 2.0200906E-05 2.9860065E-01 + 2.6384857E-05 2.9859951E-01 + 3.3393334E-05 2.9859823E-01 + 4.1226338E-05 2.9859679E-01 + 4.9883869E-05 2.9859521E-01 + 5.9365927E-05 2.9859348E-01 + 6.9672512E-05 2.9859160E-01 + 8.0803623E-05 2.9858957E-01 + 9.2759261E-05 2.9858739E-01 + 1.0553943E-04 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5.8678052E+01 4.3270218E-30 + 5.8891706E+01 3.3594142E-30 + 5.9105474E+01 2.6072439E-30 + 5.9319353E+01 2.0226287E-30 + 5.9533344E+01 1.5684330E-30 + 5.9747445E+01 1.2147570E-30 + 5.9961656E+01 9.4498403E-31 + 6.0175977E+01 7.0936323E-31 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 + 1.0306585E-05 3.2350083E-01 + 1.4841482E-05 3.2350036E-01 + 2.0200906E-05 3.2349981E-01 + 2.6384857E-05 3.2349918E-01 + 3.3393334E-05 3.2349847E-01 + 4.1226338E-05 3.2349767E-01 + 4.9883869E-05 3.2349680E-01 + 5.9365927E-05 3.2349584E-01 + 6.9672512E-05 3.2349480E-01 + 8.0803623E-05 3.2349368E-01 + 9.2759261E-05 3.2349248E-01 + 1.0553943E-04 3.2349120E-01 + 1.1914412E-04 3.2348984E-01 + 1.3357334E-04 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+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 + 1.0306585E-05 3.0445148E-01 + 1.4841482E-05 3.0445135E-01 + 2.0200906E-05 3.0445120E-01 + 2.6384857E-05 3.0445103E-01 + 3.3393334E-05 3.0445084E-01 + 4.1226338E-05 3.0445063E-01 + 4.9883869E-05 3.0445040E-01 + 5.9365927E-05 3.0445015E-01 + 6.9672512E-05 3.0444988E-01 + 8.0803623E-05 3.0444960E-01 + 9.2759261E-05 3.0444929E-01 + 1.0553943E-04 3.0444896E-01 + 1.1914412E-04 3.0444862E-01 + 1.3357334E-04 3.0444825E-01 + 1.4882708E-04 3.0444787E-01 + 1.6490535E-04 3.0444746E-01 + 1.8180815E-04 3.0444704E-01 + 1.9953548E-04 3.0444659E-01 + 2.1808733E-04 3.0444613E-01 + 2.3746371E-04 3.0444564E-01 + 2.5766461E-04 3.0444514E-01 + 2.7869005E-04 3.0444462E-01 + 3.0054001E-04 3.0444407E-01 + 3.2321449E-04 3.0444351E-01 + 3.4671350E-04 3.0444293E-01 + 3.7103704E-04 3.0444233E-01 + 3.9618511E-04 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3.0371609E-01 + 3.4671350E-02 3.0366596E-01 + 3.7103704E-02 3.0361452E-01 + 3.9618511E-02 3.0356182E-01 + 4.2215770E-02 3.0350791E-01 + 4.4895482E-02 3.0345283E-01 + 4.7657647E-02 3.0339664E-01 + 5.0502264E-02 3.0333938E-01 + 5.3429334E-02 3.0328112E-01 + 5.6438857E-02 3.0322189E-01 + 5.9530832E-02 3.0316177E-01 + 6.2705260E-02 3.0310081E-01 + 6.5962141E-02 3.0303906E-01 + 1.0306585E-01 3.0239217E-01 + 1.4841482E-01 3.0173986E-01 + 2.0200906E-01 3.0115763E-01 + 2.6384856E-01 3.0072623E-01 + 3.3393334E-01 3.0052684E-01 + 4.1226338E-01 3.0063624E-01 + 4.9883868E-01 3.0112254E-01 + 5.9365926E-01 3.0204178E-01 + 6.9672510E-01 3.0343581E-01 + 8.0803620E-01 3.0533125E-01 + 9.2759258E-01 3.0773966E-01 + 1.0553942E+00 3.1065864E-01 + 1.1914411E+00 3.1407357E-01 + 1.3357333E+00 3.1795976E-01 + 1.4882707E+00 3.2228458E-01 + 1.6490534E+00 3.2700967E-01 + 1.8180814E+00 3.3209275E-01 + 1.9953546E+00 3.3748947E-01 + 2.1808731E+00 3.4315483E-01 + 2.3746369E+00 3.4904447E-01 + 2.5766459E+00 3.5511564E-01 + 2.7869002E+00 3.6132788E-01 + 3.0053997E+00 3.6764353E-01 + 3.2321445E+00 3.7402800E-01 + 3.4671346E+00 3.8045000E-01 + 3.7103699E+00 3.8688168E-01 + 3.9618505E+00 3.9329860E-01 + 4.2215763E+00 3.9967969E-01 + 4.4895475E+00 4.0600702E-01 + 4.7657638E+00 4.1226566E-01 + 5.0502254E+00 4.1844340E-01 + 5.3429323E+00 4.2453061E-01 + 5.6438845E+00 4.3052002E-01 + 5.9530819E+00 4.3640650E-01 + 6.2705245E+00 4.4218680E-01 + 6.5962124E+00 4.4785926E-01 + 1.0306580E+01 4.9906658E-01 + 1.4841473E+01 5.4323327E-01 + 2.0200890E+01 5.8417002E-01 + 2.6384830E+01 6.2323233E-01 + 3.3393291E+01 6.5997396E-01 + 4.1226273E+01 6.9340593E-01 + 4.9883773E+01 7.2275881E-01 + 5.9365791E+01 7.4773864E-01 + 6.9672325E+01 7.6849332E-01 + 8.0803372E+01 7.8547200E-01 + 9.2758930E+01 7.9927546E-01 + 1.0553900E+02 8.1053818E-01 + 1.1914357E+02 8.1985284E-01 + 1.3357265E+02 8.2772911E-01 + 1.4882623E+02 8.3457964E-01 + 1.6490431E+02 8.4078345E-01 + 1.8180688E+02 8.4635726E-01 + 1.9953394E+02 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5.3513772E+01 3.6480536E-30 + 5.3724475E+01 2.7758241E-30 + 5.3935309E+01 2.1113362E-30 + 5.4146271E+01 1.6035201E-30 + 5.4357361E+01 1.2268462E-30 + 5.4568579E+01 8.8530390E-31 + 5.4779924E+01 8.7758537E-31 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 + 1.0306585E-05 2.8476477E-01 + 1.4841482E-05 2.8476483E-01 + 2.0200906E-05 2.8476491E-01 + 2.6384857E-05 2.8476501E-01 + 3.3393334E-05 2.8476512E-01 + 4.1226338E-05 2.8476525E-01 + 4.9883869E-05 2.8476539E-01 + 5.9365927E-05 2.8476555E-01 + 6.9672512E-05 2.8476572E-01 + 8.0803623E-05 2.8476591E-01 + 9.2759261E-05 2.8476612E-01 + 1.0553943E-04 2.8476634E-01 + 1.1914412E-04 2.8476658E-01 + 1.3357334E-04 2.8476683E-01 + 1.4882708E-04 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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 + 6.5962141E-06 2.4425764E-01 + 1.0306585E-05 2.4425783E-01 + 1.4841482E-05 2.4425806E-01 + 2.0200906E-05 2.4425834E-01 + 2.6384857E-05 2.4425867E-01 + 3.3393334E-05 2.4425904E-01 + 4.1226338E-05 2.4425946E-01 + 4.9883869E-05 2.4425992E-01 + 5.9365927E-05 2.4426043E-01 + 6.9672512E-05 2.4426099E-01 + 8.0803623E-05 2.4426159E-01 + 9.2759261E-05 2.4426224E-01 + 1.0553943E-04 2.4426293E-01 + 1.1914412E-04 2.4426367E-01 + 1.3357334E-04 2.4426446E-01 + 1.4882708E-04 2.4426529E-01 + 1.6490535E-04 2.4426617E-01 + 1.8180815E-04 2.4426709E-01 + 1.9953548E-04 2.4426806E-01 + 2.1808733E-04 2.4426908E-01 + 2.3746371E-04 2.4427014E-01 + 2.5766461E-04 2.4427124E-01 + 2.7869005E-04 2.4427240E-01 + 3.0054001E-04 2.4427360E-01 + 3.2321449E-04 2.4427484E-01 + 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9.6364306E-31 + 5.3779183E+01 7.3429551E-31 + 5.3990050E+01 5.4050085E-31 + 5.4201046E+01 4.4465033E-31 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 + 5.9365927E-05 2.1489896E-01 + 6.9672512E-05 2.1489975E-01 + 8.0803623E-05 2.1490060E-01 + 9.2759261E-05 2.1490152E-01 + 1.0553943E-04 2.1490251E-01 + 1.1914412E-04 2.1490356E-01 + 1.3357334E-04 2.1490468E-01 + 1.4882708E-04 2.1490586E-01 + 1.6490535E-04 2.1490710E-01 + 1.8180815E-04 2.1490841E-01 + 1.9953548E-04 2.1490978E-01 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4.9829583E+01 5.2892987E-30 + 5.0037870E+01 3.9840720E-30 + 5.0246302E+01 2.9999713E-30 + 5.0454877E+01 2.2581540E-30 + 5.0663595E+01 1.6990860E-30 + 5.0872455E+01 1.2779481E-30 + 5.1081456E+01 9.5979898E-31 + 5.1290597E+01 7.2606060E-31 + 5.1499877E+01 5.1852516E-31 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 + 1.4841482E-05 1.7147600E-01 + 2.0200906E-05 1.7147646E-01 + 2.6384857E-05 1.7147699E-01 + 3.3393334E-05 1.7147759E-01 + 4.1226338E-05 1.7147826E-01 + 4.9883869E-05 1.7147901E-01 + 5.9365927E-05 1.7147983E-01 + 6.9672512E-05 1.7148072E-01 + 8.0803623E-05 1.7148168E-01 + 9.2759261E-05 1.7148272E-01 + 1.0553943E-04 1.7148383E-01 + 1.1914412E-04 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+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 + 1.4841482E-05 2.0168139E-01 + 2.0200906E-05 2.0168188E-01 + 2.6384857E-05 2.0168245E-01 + 3.3393334E-05 2.0168309E-01 + 4.1226338E-05 2.0168382E-01 + 4.9883869E-05 2.0168462E-01 + 5.9365927E-05 2.0168549E-01 + 6.9672512E-05 2.0168645E-01 + 8.0803623E-05 2.0168748E-01 + 9.2759261E-05 2.0168859E-01 + 1.0553943E-04 2.0168978E-01 + 1.1914412E-04 2.0169105E-01 + 1.3357334E-04 2.0169239E-01 + 1.4882708E-04 2.0169382E-01 + 1.6490535E-04 2.0169532E-01 + 1.8180815E-04 2.0169689E-01 + 1.9953548E-04 2.0169855E-01 + 2.1808733E-04 2.0170028E-01 + 2.3746371E-04 2.0170209E-01 + 2.5766461E-04 2.0170398E-01 + 2.7869005E-04 2.0170595E-01 + 3.0054001E-04 2.0170799E-01 + 3.2321449E-04 2.0171011E-01 + 3.4671350E-04 2.0171231E-01 + 3.7103704E-04 2.0171459E-01 + 3.9618511E-04 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2.0429347E-31 + 7.3812813E+01 1.5506479E-31 + 7.4033023E+01 1.6409571E-31 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 + 6.5962141E-06 2.7933907E-01 + 1.0306585E-05 2.7933837E-01 + 1.4841482E-05 2.7933752E-01 + 2.0200906E-05 2.7933651E-01 + 2.6384857E-05 2.7933536E-01 + 3.3393334E-05 2.7933405E-01 + 4.1226338E-05 2.7933260E-01 + 4.9883869E-05 2.7933099E-01 + 5.9365927E-05 2.7932923E-01 + 6.9672512E-05 2.7932733E-01 + 8.0803623E-05 2.7932527E-01 + 9.2759261E-05 2.7932306E-01 + 1.0553943E-04 2.7932070E-01 + 1.1914412E-04 2.7931819E-01 + 1.3357334E-04 2.7931553E-01 + 1.4882708E-04 2.7931272E-01 + 1.6490535E-04 2.7930976E-01 + 1.8180815E-04 2.7930665E-01 + 1.9953548E-04 2.7930339E-01 + 2.1808733E-04 2.7929998E-01 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(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 + 1.0306585E-05 2.7861850E-01 + 1.4841482E-05 2.7861808E-01 + 2.0200906E-05 2.7861759E-01 + 2.6384857E-05 2.7861702E-01 + 3.3393334E-05 2.7861639E-01 + 4.1226338E-05 2.7861568E-01 + 4.9883869E-05 2.7861491E-01 + 5.9365927E-05 2.7861406E-01 + 6.9672512E-05 2.7861313E-01 + 8.0803623E-05 2.7861214E-01 + 9.2759261E-05 2.7861108E-01 + 1.0553943E-04 2.7860994E-01 + 1.1914412E-04 2.7860873E-01 + 1.3357334E-04 2.7860745E-01 + 1.4882708E-04 2.7860610E-01 + 1.6490535E-04 2.7860468E-01 + 1.8180815E-04 2.7860318E-01 + 1.9953548E-04 2.7860162E-01 + 2.1808733E-04 2.7859998E-01 + 2.3746371E-04 2.7859827E-01 + 2.5766461E-04 2.7859649E-01 + 2.7869005E-04 2.7859464E-01 + 3.0054001E-04 2.7859271E-01 + 3.2321449E-04 2.7859072E-01 + 3.4671350E-04 2.7858865E-01 + 3.7103704E-04 2.7858651E-01 + 3.9618511E-04 2.7858430E-01 + 4.2215770E-04 2.7858202E-01 + 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1.9797900E-30 + 6.1385216E+01 1.5448493E-30 + 6.1600247E+01 1.2042095E-30 + 6.1815384E+01 9.4046765E-31 + 6.2030624E+01 7.3107998E-31 + 6.2245969E+01 5.5095186E-31 + 6.2461416E+01 5.4897028E-31 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 + 6.5962141E-06 2.6733690E-01 + 1.0306585E-05 2.6733660E-01 + 1.4841482E-05 2.6733625E-01 + 2.0200906E-05 2.6733583E-01 + 2.6384857E-05 2.6733536E-01 + 3.3393334E-05 2.6733482E-01 + 4.1226338E-05 2.6733423E-01 + 4.9883869E-05 2.6733357E-01 + 5.9365927E-05 2.6733286E-01 + 6.9672512E-05 2.6733208E-01 + 8.0803623E-05 2.6733125E-01 + 9.2759261E-05 2.6733035E-01 + 1.0553943E-04 2.6732940E-01 + 1.1914412E-04 2.6732838E-01 + 1.3357334E-04 2.6732730E-01 + 1.4882708E-04 2.6732617E-01 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/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 + 6.5962141E-06 2.4682715E-01 + 1.0306585E-05 2.4682694E-01 + 1.4841482E-05 2.4682669E-01 + 2.0200906E-05 2.4682640E-01 + 2.6384857E-05 2.4682606E-01 + 3.3393334E-05 2.4682568E-01 + 4.1226338E-05 2.4682526E-01 + 4.9883869E-05 2.4682480E-01 + 5.9365927E-05 2.4682430E-01 + 6.9672512E-05 2.4682376E-01 + 8.0803623E-05 2.4682317E-01 + 9.2759261E-05 2.4682254E-01 + 1.0553943E-04 2.4682187E-01 + 1.1914412E-04 2.4682116E-01 + 1.3357334E-04 2.4682041E-01 + 1.4882708E-04 2.4681961E-01 + 1.6490535E-04 2.4681877E-01 + 1.8180815E-04 2.4681790E-01 + 1.9953548E-04 2.4681698E-01 + 2.1808733E-04 2.4681601E-01 + 2.3746371E-04 2.4681501E-01 + 2.5766461E-04 2.4681396E-01 + 2.7869005E-04 2.4681288E-01 + 3.0054001E-04 2.4681175E-01 + 3.2321449E-04 2.4681058E-01 + 3.4671350E-04 2.4680936E-01 + 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3.1266900E-30 + 5.9632363E+01 2.4302794E-30 + 5.9846515E+01 1.8881986E-30 + 6.0060777E+01 1.4664529E-30 + 6.0275148E+01 1.1371149E-30 + 6.0489628E+01 8.8854140E-31 + 6.0704215E+01 6.5364675E-31 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 + 1.0306585E-05 2.3746317E-01 + 1.4841482E-05 2.3746296E-01 + 2.0200906E-05 2.3746272E-01 + 2.6384857E-05 2.3746244E-01 + 3.3393334E-05 2.3746213E-01 + 4.1226338E-05 2.3746178E-01 + 4.9883869E-05 2.3746140E-01 + 5.9365927E-05 2.3746098E-01 + 6.9672512E-05 2.3746053E-01 + 8.0803623E-05 2.3746005E-01 + 9.2759261E-05 2.3745953E-01 + 1.0553943E-04 2.3745897E-01 + 1.1914412E-04 2.3745839E-01 + 1.3357334E-04 2.3745776E-01 + 1.4882708E-04 2.3745711E-01 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3.6434794E-29 + 5.7136108E+01 2.8347197E-29 + 5.7348929E+01 2.2050860E-29 + 5.7561867E+01 1.7149848E-29 + 5.7774923E+01 1.3335564E-29 + 5.7988094E+01 1.0367519E-29 + 5.8201380E+01 8.0583390E-30 + 5.8414781E+01 6.2620525E-30 + 5.8628296E+01 4.8649639E-30 + 5.8841925E+01 3.7785318E-30 + 5.9055666E+01 2.9338131E-30 + 5.9269519E+01 2.2771249E-30 + 5.9483484E+01 1.7668243E-30 + 5.9697559E+01 1.3694777E-30 + 5.9911745E+01 1.0634875E-30 + 6.0126040E+01 8.2206188E-31 + 6.0340445E+01 6.1621160E-31 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 + 1.0306585E-05 2.2862057E-01 + 1.4841482E-05 2.2862040E-01 + 2.0200906E-05 2.2862020E-01 + 2.6384857E-05 2.2861997E-01 + 3.3393334E-05 2.2861972E-01 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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 + 1.6993810E-05 6.2529996E+05 + 1.7424009E-05 6.2522809E+05 + 1.7865099E-05 6.2515258E+05 + 1.8317356E-05 6.2507325E+05 + 1.8781061E-05 6.2498990E+05 + 1.9256505E-05 6.2490232E+05 + 1.9743985E-05 6.2481032E+05 + 2.0243805E-05 6.2471367E+05 + 2.0756278E-05 6.2461213E+05 + 2.1281725E-05 6.2450547E+05 + 2.1820473E-05 6.2439343E+05 + 2.2372860E-05 6.2427574E+05 + 2.2939230E-05 6.2415212E+05 + 2.3519938E-05 6.2402229E+05 + 2.4115347E-05 6.2388594E+05 + 2.4725828E-05 6.2374274E+05 + 2.5351764E-05 6.2359235E+05 + 2.5993545E-05 6.2343444E+05 + 2.6651573E-05 6.2326863E+05 + 2.7326259E-05 6.2309453E+05 + 2.8018025E-05 6.2291174E+05 + 2.8727302E-05 6.2271985E+05 + 2.9454535E-05 6.2251841E+05 + 3.0200178E-05 6.2230697E+05 + 3.0964697E-05 6.2208504E+05 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5.9036312E+01 6.8395227E-31 + 5.9250156E+01 6.9059633E-31 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 + 1.4841482E-05 2.0480769E-01 + 2.0200906E-05 2.0480759E-01 + 2.6384857E-05 2.0480748E-01 + 3.3393334E-05 2.0480736E-01 + 4.1226338E-05 2.0480723E-01 + 4.9883869E-05 2.0480709E-01 + 5.9365927E-05 2.0480693E-01 + 6.9672512E-05 2.0480677E-01 + 8.0803623E-05 2.0480659E-01 + 9.2759261E-05 2.0480640E-01 + 1.0553943E-04 2.0480619E-01 + 1.1914412E-04 2.0480598E-01 + 1.3357334E-04 2.0480575E-01 + 1.4882708E-04 2.0480551E-01 + 1.6490535E-04 2.0480526E-01 + 1.8180815E-04 2.0480500E-01 + 1.9953548E-04 2.0480472E-01 + 2.1808733E-04 2.0480444E-01 + 2.3746371E-04 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9.9999933E-01 + 7.1434605E+06 1.0000000E+00 + 1.4286921E+07 1.0000000E+00 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 + 1.6906221E-05 8.6833323E+05 + 1.7334204E-05 8.6822601E+05 + 1.7773020E-05 8.6811335E+05 + 1.8222946E-05 8.6799498E+05 + 1.8684261E-05 8.6787061E+05 + 1.9157254E-05 8.6773995E+05 + 1.9642222E-05 8.6760267E+05 + 2.0139466E-05 8.6745845E+05 + 2.0649298E-05 8.6730694E+05 + 2.1172036E-05 8.6714778E+05 + 2.1708008E-05 8.6698060E+05 + 2.2257547E-05 8.6680498E+05 + 2.2820998E-05 8.6662051E+05 + 2.3398713E-05 8.6642677E+05 + 2.3991053E-05 8.6622328E+05 + 2.4598388E-05 8.6600957E+05 + 2.5221098E-05 8.6578514E+05 + 2.5859571E-05 8.6554947E+05 + 2.6514208E-05 8.6530200E+05 + 2.7185416E-05 8.6504215E+05 + 2.7873616E-05 8.6476934E+05 + 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5.7765105E+01 8.2792203E-31 + 5.7978271E+01 6.9037994E-31 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 + 6.5962141E-06 1.8438665E-01 + 1.0306585E-05 1.8438663E-01 + 1.4841482E-05 1.8438661E-01 + 2.0200906E-05 1.8438659E-01 + 2.6384857E-05 1.8438657E-01 + 3.3393334E-05 1.8438655E-01 + 4.1226338E-05 1.8438653E-01 + 4.9883869E-05 1.8438651E-01 + 5.9365927E-05 1.8438649E-01 + 6.9672512E-05 1.8438647E-01 + 8.0803623E-05 1.8438645E-01 + 9.2759261E-05 1.8438642E-01 + 1.0553943E-04 1.8438640E-01 + 1.1914412E-04 1.8438638E-01 + 1.3357334E-04 1.8438635E-01 + 1.4882708E-04 1.8438633E-01 + 1.6490535E-04 1.8438630E-01 + 1.8180815E-04 1.8438628E-01 + 1.9953548E-04 1.8438625E-01 + 2.1808733E-04 1.8438623E-01 + 2.3746371E-04 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1.7704741E-29 + 5.5158838E+01 1.3640757E-29 + 5.5370532E+01 1.0507285E-29 + 5.5582351E+01 8.0916986E-30 + 5.5794292E+01 6.2298575E-30 + 5.6006356E+01 4.7950754E-30 + 5.6218542E+01 3.6895907E-30 + 5.6430848E+01 2.8379773E-30 + 5.6643275E+01 2.1820391E-30 + 5.6855822E+01 1.6770586E-30 + 5.7068487E+01 1.2869689E-30 + 5.7281271E+01 9.9507126E-31 + 5.7494172E+01 7.2499297E-31 + 5.7707190E+01 7.2760301E-31 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 + 2.6384857E-05 1.7821358E-01 + 3.3393334E-05 1.7821358E-01 + 4.1226338E-05 1.7821359E-01 + 4.9883869E-05 1.7821360E-01 + 5.9365927E-05 1.7821362E-01 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7.5601561E-30 + 5.0184164E+01 5.6839899E-30 + 5.0392696E+01 4.2718821E-30 + 5.0601372E+01 3.2094983E-30 + 5.0810190E+01 2.4090094E-30 + 5.1019148E+01 1.8113257E-30 + 5.1228248E+01 1.3385294E-30 + 5.1437487E+01 1.2063986E-30 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 + 2.0200906E-05 1.6856175E-01 + 2.6384857E-05 1.6856202E-01 + 3.3393334E-05 1.6856232E-01 + 4.1226338E-05 1.6856266E-01 + 4.9883869E-05 1.6856303E-01 + 5.9365927E-05 1.6856345E-01 + 6.9672512E-05 1.6856390E-01 + 8.0803623E-05 1.6856439E-01 + 9.2759261E-05 1.6856491E-01 + 1.0553943E-04 1.6856547E-01 + 1.1914412E-04 1.6856607E-01 + 1.3357334E-04 1.6856671E-01 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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 + 1.0306585E-05 1.5577562E-01 + 1.4841482E-05 1.5577590E-01 + 2.0200906E-05 1.5577623E-01 + 2.6384857E-05 1.5577661E-01 + 3.3393334E-05 1.5577705E-01 + 4.1226338E-05 1.5577755E-01 + 4.9883869E-05 1.5577809E-01 + 5.9365927E-05 1.5577869E-01 + 6.9672512E-05 1.5577935E-01 + 8.0803623E-05 1.5578005E-01 + 9.2759261E-05 1.5578081E-01 + 1.0553943E-04 1.5578162E-01 + 1.1914412E-04 1.5578249E-01 + 1.3357334E-04 1.5578341E-01 + 1.4882708E-04 1.5578438E-01 + 1.6490535E-04 1.5578541E-01 + 1.8180815E-04 1.5578649E-01 + 1.9953548E-04 1.5578762E-01 + 2.1808733E-04 1.5578881E-01 + 2.3746371E-04 1.5579005E-01 + 2.5766461E-04 1.5579134E-01 + 2.7869005E-04 1.5579269E-01 + 3.0054001E-04 1.5579409E-01 + 3.2321449E-04 1.5579554E-01 + 3.4671350E-04 1.5579705E-01 + 3.7103704E-04 1.5579861E-01 + 3.9618511E-04 1.5580022E-01 + 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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 + 1.0306585E-05 1.4982276E-01 + 1.4841482E-05 1.4982306E-01 + 2.0200906E-05 1.4982343E-01 + 2.6384857E-05 1.4982385E-01 + 3.3393334E-05 1.4982432E-01 + 4.1226338E-05 1.4982486E-01 + 4.9883869E-05 1.4982545E-01 + 5.9365927E-05 1.4982610E-01 + 6.9672512E-05 1.4982681E-01 + 8.0803623E-05 1.4982758E-01 + 9.2759261E-05 1.4982840E-01 + 1.0553943E-04 1.4982928E-01 + 1.1914412E-04 1.4983022E-01 + 1.3357334E-04 1.4983122E-01 + 1.4882708E-04 1.4983227E-01 + 1.6490535E-04 1.4983339E-01 + 1.8180815E-04 1.4983456E-01 + 1.9953548E-04 1.4983579E-01 + 2.1808733E-04 1.4983707E-01 + 2.3746371E-04 1.4983842E-01 + 2.5766461E-04 1.4983982E-01 + 2.7869005E-04 1.4984128E-01 + 3.0054001E-04 1.4984279E-01 + 3.2321449E-04 1.4984437E-01 + 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/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 + 6.5962141E-06 1.4418441E-01 + 1.0306585E-05 1.4418467E-01 + 1.4841482E-05 1.4418499E-01 + 2.0200906E-05 1.4418537E-01 + 2.6384857E-05 1.4418581E-01 + 3.3393334E-05 1.4418631E-01 + 4.1226338E-05 1.4418688E-01 + 4.9883869E-05 1.4418750E-01 + 5.9365927E-05 1.4418819E-01 + 6.9672512E-05 1.4418894E-01 + 8.0803623E-05 1.4418974E-01 + 9.2759261E-05 1.4419061E-01 + 1.0553943E-04 1.4419154E-01 + 1.1914412E-04 1.4419253E-01 + 1.3357334E-04 1.4419358E-01 + 1.4882708E-04 1.4419469E-01 + 1.6490535E-04 1.4419586E-01 + 1.8180815E-04 1.4419710E-01 + 1.9953548E-04 1.4419839E-01 + 2.1808733E-04 1.4419974E-01 + 2.3746371E-04 1.4420116E-01 + 2.5766461E-04 1.4420263E-01 + 2.7869005E-04 1.4420417E-01 + 3.0054001E-04 1.4420577E-01 + 3.2321449E-04 1.4420742E-01 + 3.4671350E-04 1.4420914E-01 + 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(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 + 4.9883869E-05 1.3884874E-01 + 5.9365927E-05 1.3884945E-01 + 6.9672512E-05 1.3885023E-01 + 8.0803623E-05 1.3885106E-01 + 9.2759261E-05 1.3885196E-01 + 1.0553943E-04 1.3885292E-01 + 1.1914412E-04 1.3885394E-01 + 1.3357334E-04 1.3885502E-01 + 1.4882708E-04 1.3885617E-01 + 1.6490535E-04 1.3885738E-01 + 1.8180815E-04 1.3885866E-01 + 1.9953548E-04 1.3885999E-01 + 2.1808733E-04 1.3886139E-01 + 2.3746371E-04 1.3886285E-01 + 2.5766461E-04 1.3886438E-01 + 2.7869005E-04 1.3886597E-01 + 3.0054001E-04 1.3886762E-01 + 3.2321449E-04 1.3886933E-01 + 3.4671350E-04 1.3887110E-01 + 3.7103704E-04 1.3887294E-01 + 3.9618511E-04 1.3887484E-01 + 4.2215770E-04 1.3887680E-01 + 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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 + 6.5962141E-06 1.2606274E-01 + 1.0306585E-05 1.2606302E-01 + 1.4841482E-05 1.2606336E-01 + 2.0200906E-05 1.2606377E-01 + 2.6384857E-05 1.2606424E-01 + 3.3393334E-05 1.2606478E-01 + 4.1226338E-05 1.2606538E-01 + 4.9883869E-05 1.2606605E-01 + 5.9365927E-05 1.2606678E-01 + 6.9672512E-05 1.2606757E-01 + 8.0803623E-05 1.2606843E-01 + 9.2759261E-05 1.2606936E-01 + 1.0553943E-04 1.2607035E-01 + 1.1914412E-04 1.2607140E-01 + 1.3357334E-04 1.2607252E-01 + 1.4882708E-04 1.2607370E-01 + 1.6490535E-04 1.2607495E-01 + 1.8180815E-04 1.2607626E-01 + 1.9953548E-04 1.2607764E-01 + 2.1808733E-04 1.2607908E-01 + 2.3746371E-04 1.2608058E-01 + 2.5766461E-04 1.2608215E-01 + 2.7869005E-04 1.2608379E-01 + 3.0054001E-04 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4.5792558E+01 8.6414523E-31 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 + 6.5962141E-06 1.2151153E-01 + 1.0306585E-05 1.2151181E-01 + 1.4841482E-05 1.2151216E-01 + 2.0200906E-05 1.2151257E-01 + 2.6384857E-05 1.2151304E-01 + 3.3393334E-05 1.2151359E-01 + 4.1226338E-05 1.2151419E-01 + 4.9883869E-05 1.2151486E-01 + 5.9365927E-05 1.2151560E-01 + 6.9672512E-05 1.2151640E-01 + 8.0803623E-05 1.2151726E-01 + 9.2759261E-05 1.2151819E-01 + 1.0553943E-04 1.2151919E-01 + 1.1914412E-04 1.2152025E-01 + 1.3357334E-04 1.2152137E-01 + 1.4882708E-04 1.2152256E-01 + 1.6490535E-04 1.2152381E-01 + 1.8180815E-04 1.2152513E-01 + 1.9953548E-04 1.2152652E-01 + 2.1808733E-04 1.2152797E-01 + 2.3746371E-04 1.2152948E-01 + 2.5766461E-04 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6.0586820E+01 2.0331256E-31 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 + 6.5962141E-06 1.4163629E-01 + 1.0306585E-05 1.4163649E-01 + 1.4841482E-05 1.4163673E-01 + 2.0200906E-05 1.4163702E-01 + 2.6384857E-05 1.4163735E-01 + 3.3393334E-05 1.4163773E-01 + 4.1226338E-05 1.4163816E-01 + 4.9883869E-05 1.4163863E-01 + 5.9365927E-05 1.4163915E-01 + 6.9672512E-05 1.4163972E-01 + 8.0803623E-05 1.4164033E-01 + 9.2759261E-05 1.4164099E-01 + 1.0553943E-04 1.4164169E-01 + 1.1914412E-04 1.4164244E-01 + 1.3357334E-04 1.4164324E-01 + 1.4882708E-04 1.4164408E-01 + 1.6490535E-04 1.4164497E-01 + 1.8180815E-04 1.4164591E-01 + 1.9953548E-04 1.4164689E-01 + 2.1808733E-04 1.4164792E-01 + 2.3746371E-04 1.4164900E-01 + 2.5766461E-04 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5.1305236E+01 8.6388985E-30 + 5.1514526E+01 6.5729936E-30 + 5.1723954E+01 5.0006136E-30 + 5.1933520E+01 3.8040968E-30 + 5.2143222E+01 2.8937751E-30 + 5.2353060E+01 2.2013163E-30 + 5.2563033E+01 1.6748310E-30 + 5.2773141E+01 1.2732481E-30 + 5.2983381E+01 9.7612342E-31 + 5.3193754E+01 7.0624698E-31 + 5.3404259E+01 7.0445184E-31 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 + 1.0306585E-05 1.4644071E-01 + 1.4841482E-05 1.4644098E-01 + 2.0200906E-05 1.4644130E-01 + 2.6384857E-05 1.4644168E-01 + 3.3393334E-05 1.4644210E-01 + 4.1226338E-05 1.4644258E-01 + 4.9883869E-05 1.4644311E-01 + 5.9365927E-05 1.4644369E-01 + 6.9672512E-05 1.4644432E-01 + 8.0803623E-05 1.4644500E-01 + 9.2759261E-05 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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 + 1.0306585E-05 1.4739628E-01 + 1.4841482E-05 1.4739658E-01 + 2.0200906E-05 1.4739695E-01 + 2.6384857E-05 1.4739737E-01 + 3.3393334E-05 1.4739785E-01 + 4.1226338E-05 1.4739839E-01 + 4.9883869E-05 1.4739899E-01 + 5.9365927E-05 1.4739965E-01 + 6.9672512E-05 1.4740036E-01 + 8.0803623E-05 1.4740114E-01 + 9.2759261E-05 1.4740197E-01 + 1.0553943E-04 1.4740286E-01 + 1.1914412E-04 1.4740380E-01 + 1.3357334E-04 1.4740481E-01 + 1.4882708E-04 1.4740587E-01 + 1.6490535E-04 1.4740699E-01 + 1.8180815E-04 1.4740817E-01 + 1.9953548E-04 1.4740941E-01 + 2.1808733E-04 1.4741071E-01 + 2.3746371E-04 1.4741206E-01 + 2.5766461E-04 1.4741348E-01 + 2.7869005E-04 1.4741495E-01 + 3.0054001E-04 1.4741648E-01 + 3.2321449E-04 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4.4536103E+01 2.8008850E-30 + 4.4740348E+01 2.2298809E-30 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 + 1.0306585E-05 1.4654701E-01 + 1.4841482E-05 1.4654735E-01 + 2.0200906E-05 1.4654775E-01 + 2.6384857E-05 1.4654822E-01 + 3.3393334E-05 1.4654874E-01 + 4.1226338E-05 1.4654934E-01 + 4.9883869E-05 1.4654999E-01 + 5.9365927E-05 1.4655071E-01 + 6.9672512E-05 1.4655150E-01 + 8.0803623E-05 1.4655234E-01 + 9.2759261E-05 1.4655326E-01 + 1.0553943E-04 1.4655423E-01 + 1.1914412E-04 1.4655527E-01 + 1.3357334E-04 1.4655637E-01 + 1.4882708E-04 1.4655754E-01 + 1.6490535E-04 1.4655877E-01 + 1.8180815E-04 1.4656006E-01 + 1.9953548E-04 1.4656142E-01 + 2.1808733E-04 1.4656284E-01 + 2.3746371E-04 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z_085.den + # ELECTRONS: E = 5.0000000E+06 eV + 0.0000000E+00 1.4472103E-01 + 6.5962141E-06 1.4472152E-01 + 1.0306585E-05 1.4472181E-01 + 1.4841482E-05 1.4472217E-01 + 2.0200906E-05 1.4472260E-01 + 2.6384857E-05 1.4472310E-01 + 3.3393334E-05 1.4472366E-01 + 4.1226338E-05 1.4472430E-01 + 4.9883869E-05 1.4472500E-01 + 5.9365927E-05 1.4472577E-01 + 6.9672512E-05 1.4472661E-01 + 8.0803623E-05 1.4472751E-01 + 9.2759261E-05 1.4472849E-01 + 1.0553943E-04 1.4472953E-01 + 1.1914412E-04 1.4473064E-01 + 1.3357334E-04 1.4473181E-01 + 1.4882708E-04 1.4473306E-01 + 1.6490535E-04 1.4473437E-01 + 1.8180815E-04 1.4473576E-01 + 1.9953548E-04 1.4473721E-01 + 2.1808733E-04 1.4473872E-01 + 2.3746371E-04 1.4474031E-01 + 2.5766461E-04 1.4474197E-01 + 2.7869005E-04 1.4474369E-01 + 3.0054001E-04 1.4474548E-01 + 3.2321449E-04 1.4474734E-01 + 3.4671350E-04 1.4474926E-01 + 3.7103704E-04 1.4475126E-01 + 3.9618511E-04 1.4475332E-01 + 4.2215770E-04 1.4475545E-01 + 4.4895482E-04 1.4475765E-01 + 4.7657647E-04 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1.0000000E+00 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 + 1.8927159E-05 4.4201140E+06 + 1.9406302E-05 4.4191529E+06 + 1.9897574E-05 4.4181433E+06 + 2.0401282E-05 4.4170825E+06 + 2.0917742E-05 4.4159682E+06 + 2.1447276E-05 4.4147976E+06 + 2.1990215E-05 4.4135679E+06 + 2.2546899E-05 4.4122763E+06 + 2.3117675E-05 4.4109195E+06 + 2.3702900E-05 4.4094945E+06 + 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 + 3.0435106E-05 4.3906634E+06 + 3.1205572E-05 4.3882265E+06 + 3.1995542E-05 4.3856689E+06 + 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6.1767172E+01 3.7494928E-30 + 6.1982389E+01 2.9382162E-30 + 6.2197710E+01 2.3016294E-30 + 6.2413135E+01 1.8021814E-30 + 6.2628662E+01 1.4104937E-30 + 6.2844291E+01 1.1026472E-30 + 6.3060022E+01 8.6351461E-31 + 6.3275854E+01 6.7295346E-31 + 6.3491787E+01 5.0816705E-31 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 + 6.5962141E-06 2.1393941E-01 + 1.0306585E-05 2.1393919E-01 + 1.4841482E-05 2.1393891E-01 + 2.0200906E-05 2.1393859E-01 + 2.6384857E-05 2.1393822E-01 + 3.3393334E-05 2.1393781E-01 + 4.1226338E-05 2.1393735E-01 + 4.9883869E-05 2.1393684E-01 + 5.9365927E-05 2.1393629E-01 + 6.9672512E-05 2.1393569E-01 + 8.0803623E-05 2.1393505E-01 + 9.2759261E-05 2.1393436E-01 + 1.0553943E-04 2.1393362E-01 + 1.1914412E-04 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1.0000000E+00 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 + 1.8029303E-05 4.8066702E+06 + 1.8485717E-05 4.8057026E+06 + 1.8953684E-05 4.8046861E+06 + 1.9433498E-05 4.8036181E+06 + 1.9925458E-05 4.8024960E+06 + 2.0429872E-05 4.8013172E+06 + 2.0947056E-05 4.8000788E+06 + 2.1477332E-05 4.7987779E+06 + 2.2021032E-05 4.7974114E+06 + 2.2578496E-05 4.7959759E+06 + 2.3150072E-05 4.7944682E+06 + 2.3736118E-05 4.7928846E+06 + 2.4336999E-05 4.7912214E+06 + 2.4953091E-05 4.7894746E+06 + 2.5584780E-05 4.7876402E+06 + 2.6232460E-05 4.7857139E+06 + 2.6896536E-05 4.7836912E+06 + 2.7577424E-05 4.7815674E+06 + 2.8275547E-05 4.7793375E+06 + 2.8991344E-05 4.7769964E+06 + 2.9725261E-05 4.7745388E+06 + 3.0477758E-05 4.7719590E+06 + 3.1249303E-05 4.7692512E+06 + 3.2040381E-05 4.7664093E+06 + 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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 + 4.1226338E-05 2.1111209E-01 + 4.9883869E-05 2.1111195E-01 + 5.9365927E-05 2.1111180E-01 + 6.9672512E-05 2.1111164E-01 + 8.0803623E-05 2.1111146E-01 + 9.2759261E-05 2.1111128E-01 + 1.0553943E-04 2.1111108E-01 + 1.1914412E-04 2.1111087E-01 + 1.3357334E-04 2.1111065E-01 + 1.4882708E-04 2.1111042E-01 + 1.6490535E-04 2.1111018E-01 + 1.8180815E-04 2.1110992E-01 + 1.9953548E-04 2.1110966E-01 + 2.1808733E-04 2.1110938E-01 + 2.3746371E-04 2.1110909E-01 + 2.5766461E-04 2.1110879E-01 + 2.7869005E-04 2.1110848E-01 + 3.0054001E-04 2.1110815E-01 + 3.2321449E-04 2.1110782E-01 + 3.4671350E-04 2.1110747E-01 + 3.7103704E-04 2.1110711E-01 + 3.9618511E-04 2.1110674E-01 + 4.2215770E-04 2.1110636E-01 + 4.4895482E-04 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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 + 1.0306585E-05 1.9718855E-01 + 1.4841482E-05 1.9718857E-01 + 2.0200906E-05 1.9718859E-01 + 2.6384857E-05 1.9718863E-01 + 3.3393334E-05 1.9718867E-01 + 4.1226338E-05 1.9718871E-01 + 4.9883869E-05 1.9718876E-01 + 5.9365927E-05 1.9718882E-01 + 6.9672512E-05 1.9718889E-01 + 8.0803623E-05 1.9718896E-01 + 9.2759261E-05 1.9718904E-01 + 1.0553943E-04 1.9718912E-01 + 1.1914412E-04 1.9718921E-01 + 1.3357334E-04 1.9718931E-01 + 1.4882708E-04 1.9718942E-01 + 1.6490535E-04 1.9718953E-01 + 1.8180815E-04 1.9718965E-01 + 1.9953548E-04 1.9718977E-01 + 2.1808733E-04 1.9718991E-01 + 2.3746371E-04 1.9719004E-01 + 2.5766461E-04 1.9719019E-01 + 2.7869005E-04 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4.2898653E-30 + 5.6113836E+01 3.3103650E-30 + 5.6326083E+01 2.5603690E-30 + 5.6538451E+01 1.9476098E-30 + 5.6750938E+01 7.7493721E-31 + 5.6963545E+01 6.0394452E-31 + 5.7176271E+01 4.7076662E-31 + 5.7389114E+01 3.6929890E-31 + 5.7602074E+01 2.7998117E-31 + 5.7815151E+01 2.3870776E-31 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 + 6.5962141E-06 1.9083494E-01 + 1.0306585E-05 1.9083498E-01 + 1.4841482E-05 1.9083503E-01 + 2.0200906E-05 1.9083509E-01 + 2.6384857E-05 1.9083516E-01 + 3.3393334E-05 1.9083525E-01 + 4.1226338E-05 1.9083535E-01 + 4.9883869E-05 1.9083546E-01 + 5.9365927E-05 1.9083559E-01 + 6.9672512E-05 1.9083572E-01 + 8.0803623E-05 1.9083587E-01 + 9.2759261E-05 1.9083603E-01 + 1.0553943E-04 1.9083621E-01 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5.9165213E-31 + 5.8137025E+01 4.6296795E-31 + 5.8350392E+01 3.6458138E-31 + 5.8563872E+01 2.7737322E-31 + 5.8777467E+01 2.3742949E-31 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 + 1.0306585E-05 1.6871849E-01 + 1.4841482E-05 1.6871862E-01 + 2.0200906E-05 1.6871877E-01 + 2.6384857E-05 1.6871895E-01 + 3.3393334E-05 1.6871916E-01 + 4.1226338E-05 1.6871939E-01 + 4.9883869E-05 1.6871964E-01 + 5.9365927E-05 1.6871993E-01 + 6.9672512E-05 1.6872024E-01 + 8.0803623E-05 1.6872057E-01 + 9.2759261E-05 1.6872093E-01 + 1.0553943E-04 1.6872132E-01 + 1.1914412E-04 1.6872173E-01 + 1.3357334E-04 1.6872217E-01 + 1.4882708E-04 1.6872263E-01 + 1.6490535E-04 1.6872313E-01 + 1.8180815E-04 1.6872364E-01 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ELECTRONS = 97, z_097.den + # ELECTRONS: E = 5.0000000E+06 eV + 0.0000000E+00 1.6388250E-01 + 6.5962141E-06 1.6388266E-01 + 1.0306585E-05 1.6388277E-01 + 1.4841482E-05 1.6388291E-01 + 2.0200906E-05 1.6388308E-01 + 2.6384857E-05 1.6388327E-01 + 3.3393334E-05 1.6388349E-01 + 4.1226338E-05 1.6388375E-01 + 4.9883869E-05 1.6388402E-01 + 5.9365927E-05 1.6388433E-01 + 6.9672512E-05 1.6388467E-01 + 8.0803623E-05 1.6388503E-01 + 9.2759261E-05 1.6388542E-01 + 1.0553943E-04 1.6388584E-01 + 1.1914412E-04 1.6388629E-01 + 1.3357334E-04 1.6388676E-01 + 1.4882708E-04 1.6388726E-01 + 1.6490535E-04 1.6388779E-01 + 1.8180815E-04 1.6388835E-01 + 1.9953548E-04 1.6388894E-01 + 2.1808733E-04 1.6388955E-01 + 2.3746371E-04 1.6389020E-01 + 2.5766461E-04 1.6389087E-01 + 2.7869005E-04 1.6389156E-01 + 3.0054001E-04 1.6389229E-01 + 3.2321449E-04 1.6389305E-01 + 3.4671350E-04 1.6389383E-01 + 3.7103704E-04 1.6389464E-01 + 3.9618511E-04 1.6389548E-01 + 4.2215770E-04 1.6389634E-01 + 4.4895482E-04 1.6389724E-01 + 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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 + 1.0306585E-05 1.4616993E-01 + 1.4841482E-05 1.4617005E-01 + 2.0200906E-05 1.4617020E-01 + 2.6384857E-05 1.4617037E-01 + 3.3393334E-05 1.4617056E-01 + 4.1226338E-05 1.4617078E-01 + 4.9883869E-05 1.4617103E-01 + 5.9365927E-05 1.4617129E-01 + 6.9672512E-05 1.4617159E-01 + 8.0803623E-05 1.4617191E-01 + 9.2759261E-05 1.4617225E-01 + 1.0553943E-04 1.4617262E-01 + 1.1914412E-04 1.4617301E-01 + 1.3357334E-04 1.4617342E-01 + 1.4882708E-04 1.4617386E-01 + 1.6490535E-04 1.4617433E-01 + 1.8180815E-04 1.4617482E-01 + 1.9953548E-04 1.4617533E-01 + 2.1808733E-04 1.4617587E-01 + 2.3746371E-04 1.4617643E-01 + 2.5766461E-04 1.4617702E-01 + 2.7869005E-04 1.4617763E-01 + 3.0054001E-04 1.4617827E-01 + 3.2321449E-04 1.4617893E-01 + 3.4671350E-04 1.4617962E-01 + 3.7103704E-04 1.4618033E-01 + 3.9618511E-04 1.4618106E-01 + 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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 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2.6294495E-29 + 5.2973788E+01 2.0117479E-29 + 5.3184155E+01 1.5387941E-29 + 5.3394654E+01 1.1767387E-29 + 5.3605284E+01 8.9963120E-30 + 5.3816044E+01 6.8758123E-30 + 5.4026933E+01 5.2534597E-30 + 5.4237951E+01 4.0124674E-30 + 5.4449097E+01 3.0633580E-30 + 5.4660371E+01 2.3377825E-30 + 5.4871770E+01 1.7819890E-30 + 5.5083295E+01 1.3641349E-30 + 5.5294945E+01 1.0085067E-30 + 5.5506719E+01 8.3363932E-31 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 + 1.0306585E-05 1.3772022E-01 + 1.4841482E-05 1.3772036E-01 + 2.0200906E-05 1.3772053E-01 + 2.6384857E-05 1.3772072E-01 + 3.3393334E-05 1.3772095E-01 + 4.1226338E-05 1.3772120E-01 + 4.9883869E-05 1.3772148E-01 + 5.9365927E-05 1.3772179E-01 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2.5255479E-31 + 6.4948610E+01 1.9564424E-31 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 + 6.5962141E-06 1.3976518E-01 + 1.0306585E-05 1.3976531E-01 + 1.4841482E-05 1.3976548E-01 + 2.0200906E-05 1.3976568E-01 + 2.6384857E-05 1.3976591E-01 + 3.3393334E-05 1.3976618E-01 + 4.1226338E-05 1.3976648E-01 + 4.9883869E-05 1.3976681E-01 + 5.9365927E-05 1.3976717E-01 + 6.9672512E-05 1.3976757E-01 + 8.0803623E-05 1.3976799E-01 + 9.2759261E-05 1.3976846E-01 + 1.0553943E-04 1.3976895E-01 + 1.1914412E-04 1.3976948E-01 + 1.3357334E-04 1.3977003E-01 + 1.4882708E-04 1.3977063E-01 + 1.6490535E-04 1.3977125E-01 + 1.8180815E-04 1.3977191E-01 + 1.9953548E-04 1.3977260E-01 + 2.1808733E-04 1.3977332E-01 + 2.3746371E-04 1.3977408E-01 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8.1723018E+06 9.9990018E-01 + 8.1896064E+06 9.9990990E-01 + 8.2066172E+06 9.9992003E-01 + 8.2233328E+06 9.9993068E-01 + 8.2397520E+06 9.9994195E-01 + 8.2558734E+06 9.9995391E-01 + 8.2716960E+06 9.9996654E-01 + 8.2872185E+06 9.9997981E-01 + 8.3024396E+06 9.9999368E-01 + 8.3173584E+06 1.0000000E+00 + 1.6634717E+07 1.0000000E+00 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