From cf148815679af2addfda52ecad6ec3e712b727a2 Mon Sep 17 00:00:00 2001 From: "Alien M. Wong" Date: Mon, 3 Dec 2018 10:49:01 +0800 Subject: [PATCH] Update symmfunc.f90 I think the partial derivative of atom i about j or k should is wrong I hope you can check again, thanks. --- src/ext/symmfunc.f90 | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/src/ext/symmfunc.f90 b/src/ext/symmfunc.f90 index dc50b31..700e9db 100644 --- a/src/ext/symmfunc.f90 +++ b/src/ext/symmfunc.f90 @@ -638,11 +638,11 @@ subroutine sf_F1_ijk(vecRij, vecRik, Rij, Rik, cost, lambda, & Fijk = arg**zeta - dFijk_dRj = prefactor*( -cost*( vecRij/Rij ) & - + vecRik/Rij ) + dFijk_dRj = prefactor*( -cost*( vecRij/Rij/Rij ) & + + vecRik/Rij/Rik ) - dFijk_dRk = prefactor*( -cost*( vecRik/Rik ) & - + vecRij/Rik ) + dFijk_dRk = prefactor*( -cost*( vecRik/Rik/Rik ) & + + vecRij/Rik/Rij ) end subroutine sf_F1_ijk