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looking for wrong sign

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This commit is contained in:
Pierre-Francois Loos 2024-07-04 14:11:04 +02:00
parent 719de655cc
commit a972877eac
2 changed files with 5 additions and 4 deletions
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7
src/GW/GW_ppBSE_dynamic_kernel_C.f90
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@ -55,6 +55,7 @@ subroutine GW_ppBSE_dynamic_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nS,nVV,lambda,eG
cd = cd + 1 cd = cd + 1
do m=1,nS do m=1,nS
dem = OmBSE - eGW(c) - Om(m) - eGW(b) dem = OmBSE - eGW(c) - Om(m) - eGW(b)
num = rho(a,c,m)*rho(b,d,m) 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) 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 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))) 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))) ZC_dyn(ab,cd) = 2d0*ZC_dyn(ab,cd)/sqrt((1d0 + Kronecker_delta(a,b))*(1d0 + Kronecker_delta(c,d)))
end do end do
end do end do

2
src/GW/GW_ppBSE_dynamic_perturbation.f90
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@ -41,7 +41,7 @@ subroutine GW_ppBSE_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nS,nOO,
integer :: ab,ij,kl integer :: ab,ij,kl
integer :: maxOO = 10 integer :: maxOO = 10
integer :: maxVV = 10 integer :: maxVV = 0
double precision,allocatable :: Om1_dyn(:) double precision,allocatable :: Om1_dyn(:)
double precision,allocatable :: Om2_dyn(:) double precision,allocatable :: Om2_dyn(:)