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fix bug in ppBSE@GW

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This commit is contained in:
Pierre-Francois Loos 2023-07-24 22:40:00 +02:00
parent 2ecc80a278
commit 412e49f643
3 changed files with 8 additions and 5 deletions
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4
src/GW/GW_ppBSE.f90
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@ -129,7 +129,7 @@ subroutine GW_ppBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,
!----------------------------------------------------! !----------------------------------------------------!
if(dBSE) & if(dBSE) &
call GW_ppBSE_dynamic_perturbation(dTDA,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,eW,eGW,ERI,dipole_int,OmRPA,rho_RPA, & call GW_ppBSE_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,eW,eGW,ERI,dipole_int,OmRPA,rho_RPA, &
Om1,X1,Y1,Om2,X2,Y2,KB_sta,KC_sta,KD_sta) Om1,X1,Y1,Om2,X2,Y2,KB_sta,KC_sta,KD_sta)
deallocate(Om1,X1,Y1,Om2,X2,Y2,Bpp,Cpp,Dpp,KB_sta,KC_sta,KD_sta) deallocate(Om1,X1,Y1,Om2,X2,Y2,Bpp,Cpp,Dpp,KB_sta,KC_sta,KD_sta)
@ -182,7 +182,7 @@ subroutine GW_ppBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,
!----------------------------------------------------! !----------------------------------------------------!
if(dBSE) & if(dBSE) &
call GW_ppBSE_dynamic_perturbation(dTDA,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,eW,eGW,ERI,dipole_int,OmRPA,rho_RPA, & call GW_ppBSE_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,eW,eGW,ERI,dipole_int,OmRPA,rho_RPA, &
Om1,X1,Y1,Om2,X2,Y2,KB_sta,KC_sta,KD_sta) Om1,X1,Y1,Om2,X2,Y2,KB_sta,KC_sta,KD_sta)
deallocate(Om1,X1,Y1,Om2,X2,Y2,Bpp,Cpp,Dpp,KB_sta,KC_sta,KD_sta) deallocate(Om1,X1,Y1,Om2,X2,Y2,Bpp,Cpp,Dpp,KB_sta,KC_sta,KD_sta)

1
src/GW/GW_ppBSE_dynamic_kernel_C.f90
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@ -136,4 +136,5 @@ subroutine GW_ppBSE_dynamic_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nS,nVV,lambda,eG
end do end do
end if end if
end subroutine end subroutine

8
src/GW/GW_ppBSE_dynamic_perturbation.f90
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@ -1,4 +1,4 @@
subroutine GW_ppBSE_dynamic_perturbation(dTDA,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,eW,eGW,ERI,dipole_int, & subroutine GW_ppBSE_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,eW,eGW,ERI,dipole_int, &
OmRPA,rho_RPA,Om1,X1,Y1,Om2,X2,Y2,KB_sta,KC_sta,KD_sta) OmRPA,rho_RPA,Om1,X1,Y1,Om2,X2,Y2,KB_sta,KC_sta,KD_sta)
! Compute dynamical effects via perturbation theory for BSE ! Compute dynamical effects via perturbation theory for BSE
@ -8,6 +8,7 @@ subroutine GW_ppBSE_dynamic_perturbation(dTDA,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,eW
! Input variables ! Input variables
integer,intent(in) :: ispin
logical,intent(in) :: dTDA logical,intent(in) :: dTDA
double precision,intent(in) :: eta double precision,intent(in) :: eta
integer,intent(in) :: nBas integer,intent(in) :: nBas
@ -74,7 +75,8 @@ subroutine GW_ppBSE_dynamic_perturbation(dTDA,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,eW
do ab=1,min(nVV,maxVV) do ab=1,min(nVV,maxVV)
! if(.not.dTDA) call GW_ppBSE_dynamic_kernel_B(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,eGW,OmRPA,rho_RPA,OmBSE(ab),KB_dyn) ! if(.not.dTDA) call GW_ppBSE_dynamic_kernel_B(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,eGW,OmRPA,rho_RPA,OmBSE(ab),KB_dyn)
call GW_ppBSE_dynamic_kernel_C(eta,nBas,nC,nO,nV,nR,nS,nVV,1d0,eGW,OmRPA,rho_RPA,Om1(ab),KC_dyn,ZC_dyn) 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)
Z1Dyn(ab) = dot_product(X1(:,ab),matmul(ZC_dyn,X1(:,ab))) Z1Dyn(ab) = dot_product(X1(:,ab),matmul(ZC_dyn,X1(:,ab)))
Om1Dyn(ab) = dot_product(X1(:,ab),matmul(KC_dyn - KC_sta,X1(:,ab))) Om1Dyn(ab) = dot_product(X1(:,ab),matmul(KC_dyn - KC_sta,X1(:,ab)))
@ -98,7 +100,7 @@ subroutine GW_ppBSE_dynamic_perturbation(dTDA,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,eW
do ij=1,min(nOO,maxOO) do ij=1,min(nOO,maxOO)
! if(.not.dTDA) call GW_ppBSE_dynamic_kernel_B(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,eGW,OmRPA,rho_RPA,OmBSE(ab),KB_dyn) ! if(.not.dTDA) call GW_ppBSE_dynamic_kernel_B(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,eGW,OmRPA,rho_RPA,OmBSE(ab),KB_dyn)
call GW_ppBSE_dynamic_kernel_D(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)
Z2Dyn(ij) = dot_product(Y2(:,ij),matmul(ZD_dyn,Y2(:,ij))) Z2Dyn(ij) = dot_product(Y2(:,ij),matmul(ZD_dyn,Y2(:,ij)))
Om2Dyn(ij) = dot_product(Y2(:,ij),matmul(KD_dyn - KD_sta,Y2(:,ij))) Om2Dyn(ij) = dot_product(Y2(:,ij),matmul(KD_dyn - KD_sta,Y2(:,ij)))