From a972877eac38baee29a2a5b98de0e455075cebee Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Thu, 4 Jul 2024 14:11:04 +0200 Subject: [PATCH] looking for wrong sign --- src/GW/GW_ppBSE_dynamic_kernel_C.f90 | 7 ++++--- src/GW/GW_ppBSE_dynamic_perturbation.f90 | 2 +- 2 files changed, 5 insertions(+), 4 deletions(-) diff --git a/src/GW/GW_ppBSE_dynamic_kernel_C.f90 b/src/GW/GW_ppBSE_dynamic_kernel_C.f90 index e291f30..20613f7 100644 --- a/src/GW/GW_ppBSE_dynamic_kernel_C.f90 +++ b/src/GW/GW_ppBSE_dynamic_kernel_C.f90 @@ -55,6 +55,7 @@ subroutine GW_ppBSE_dynamic_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nS,nVV,lambda,eG cd = cd + 1 do m=1,nS + dem = OmBSE - eGW(c) - Om(m) - eGW(b) num = rho(a,c,m)*rho(b,d,m) @@ -79,10 +80,10 @@ subroutine GW_ppBSE_dynamic_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nS,nVV,lambda,eG KC_dyn(ab,cd) = KC_dyn(ab,cd) + num*dem/(dem**2 + eta**2) ZC_dyn(ab,cd) = ZC_dyn(ab,cd) - num*(dem**2 - eta**2)/(dem**2 + eta**2)**2 - end do + end do - KC_dyn(ab,cd) = 2d0*KC_dyn(ab,cd)/sqrt((1d0 + Kronecker_delta(a,b))*(1d0 + Kronecker_delta(c,d))) - ZC_dyn(ab,cd) = 2d0*ZC_dyn(ab,cd)/sqrt((1d0 + Kronecker_delta(a,b))*(1d0 + Kronecker_delta(c,d))) + KC_dyn(ab,cd) = 2d0*KC_dyn(ab,cd)/sqrt((1d0 + Kronecker_delta(a,b))*(1d0 + Kronecker_delta(c,d))) + ZC_dyn(ab,cd) = 2d0*ZC_dyn(ab,cd)/sqrt((1d0 + Kronecker_delta(a,b))*(1d0 + Kronecker_delta(c,d))) end do end do diff --git a/src/GW/GW_ppBSE_dynamic_perturbation.f90 b/src/GW/GW_ppBSE_dynamic_perturbation.f90 index f1e34a0..011b91f 100644 --- a/src/GW/GW_ppBSE_dynamic_perturbation.f90 +++ b/src/GW/GW_ppBSE_dynamic_perturbation.f90 @@ -41,7 +41,7 @@ subroutine GW_ppBSE_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nS,nOO, integer :: ab,ij,kl integer :: maxOO = 10 - integer :: maxVV = 10 + integer :: maxVV = 0 double precision,allocatable :: Om1_dyn(:) double precision,allocatable :: Om2_dyn(:)