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Antoine Marie 2024-07-04 15:32:38 +02:00
parent a972877eac
commit 74149ca15b
2 changed files with 1 additions and 2 deletions
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1
src/GW/GW_ppBSE_dynamic_kernel_D.f90
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@ -106,7 +106,6 @@ subroutine GW_ppBSE_dynamic_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,lambda,eG
kl = kl + 1 kl = kl + 1
do m=1,nS do m=1,nS
dem = - OmBSE + eGW(k) - Om(m) + eGW(j) dem = - OmBSE + eGW(k) - Om(m) + eGW(j)
num = rho(i,k,m)*rho(j,l,m) num = rho(i,k,m)*rho(j,l,m)

2
src/GW/GW_ppBSE_dynamic_perturbation.f90
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@ -121,7 +121,7 @@ subroutine GW_ppBSE_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nS,nOO,
call GW_ppBSE_dynamic_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,1d0,eGW,OmRPA,rho_RPA,Om2(ij),KD_dyn,ZD_dyn) call GW_ppBSE_dynamic_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,1d0,eGW,OmRPA,rho_RPA,Om2(ij),KD_dyn,ZD_dyn)
Z2_dyn(kl) = + dot_product(Y2(:,ij),matmul(ZD_dyn,Y2(:,ij))) Z2_dyn(kl) = dot_product(Y2(:,ij),matmul(ZD_dyn,Y2(:,ij)))
Om2_dyn(kl) = - dot_product(Y2(:,ij),matmul(KD_dyn - KD_sta,Y2(:,ij))) Om2_dyn(kl) = - dot_product(Y2(:,ij),matmul(KD_dyn - KD_sta,Y2(:,ij)))
else else