mirror of
https://github.com/pfloos/quack
synced 2024-08-24 21:21:46 +02:00
saving work in ppBSE
This commit is contained in:
parent
6caba52805
commit
719de655cc
@ -78,8 +78,8 @@ subroutine GW_ppBSE_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nS,nOO,
|
||||
|
||||
call GW_ppBSE_dynamic_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nS,nVV,1d0,eGW,OmRPA,rho_RPA,Om1(ab),KC_dyn,ZC_dyn)
|
||||
|
||||
Z1_dyn(ab) = dot_product(X1(:,ab),matmul(ZC_dyn,X1(:,ab)))
|
||||
Om1_dyn(ab) = dot_product(X1(:,ab),matmul(KC_dyn - KC_sta,X1(:,ab)))
|
||||
Z1_dyn(ab) = + dot_product(X1(:,ab),matmul(ZC_dyn,X1(:,ab)))
|
||||
Om1_dyn(ab) = + dot_product(X1(:,ab),matmul(KC_dyn - KC_sta,X1(:,ab)))
|
||||
|
||||
else
|
||||
|
||||
@ -119,16 +119,16 @@ subroutine GW_ppBSE_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nS,nOO,
|
||||
|
||||
if(dTDA) then
|
||||
|
||||
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)))
|
||||
Om2_dyn(kl) = dot_product(Y2(:,ij),matmul(KD_dyn - KD_sta,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)))
|
||||
|
||||
else
|
||||
|
||||
call GW_ppBSE_dynamic_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,eGW,OmRPA,rho_RPA,KB_dyn)
|
||||
call GW_ppBSE_dynamic_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nS,nVV,1d0,eGW,OmRPA,rho_RPA,-Om2(ij),KC_dyn,ZC_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)
|
||||
call GW_ppBSE_dynamic_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nS,nVV,1d0,eGW,OmRPA,rho_RPA,Om2(ij),KC_dyn,ZC_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(X2(:,ij),matmul(ZC_dyn,X2(:,ij))) &
|
||||
+ dot_product(Y2(:,ij),matmul(ZD_dyn,Y2(:,ij)))
|
||||
|
Loading…
Reference in New Issue
Block a user