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fix bug in non-TDA dBSE@GW

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This commit is contained in:
Pierre-Francois Loos 2023-07-21 11:28:12 +02:00
parent 6cc9802d00
commit d11bebafe1
3 changed files with 7 additions and 10 deletions
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2
input/options
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@ -15,4 +15,4 @@
# ACFDT: AC Kx XBS # ACFDT: AC Kx XBS
F F T F F T
# BSE: phBSE phBSE2 ppBSE dBSE dTDA # BSE: phBSE phBSE2 ppBSE dBSE dTDA
T T F T T T T F T F

3
src/GW/GW_phBSE_dynamic_kernel_B.f90
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@ -1,4 +1,4 @@
subroutine GW_phBSE_dynamic_kernel_B(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,OmRPA,rhO,OmBSE,KB) subroutine GW_phBSE_dynamic_kernel_B(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,OmRPA,rho,KB)
! Compute the dynamic part of the Bethe-Salpeter equation matrices ! Compute the dynamic part of the Bethe-Salpeter equation matrices
@ -18,7 +18,6 @@ subroutine GW_phBSE_dynamic_kernel_B(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,OmRPA,rh
double precision,intent(in) :: eGW(nBas) double precision,intent(in) :: eGW(nBas)
double precision,intent(in) :: OmRPA(nS) double precision,intent(in) :: OmRPA(nS)
double precision,intent(in) :: rho(nBas,nBas,nS) double precision,intent(in) :: rho(nBas,nBas,nS)
double precision,intent(in) :: OmBSE
! Local variables ! Local variables

6
src/GW/GW_phBSE_dynamic_perturbation.f90
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@ -88,16 +88,14 @@ subroutine GW_phBSE_dynamic_perturbation(dophBSE2,dTDA,eta,nBas,nC,nO,nV,nR,nS,e
X(:) = 0.5d0*(XpY(ia,:) + XmY(ia,:)) X(:) = 0.5d0*(XpY(ia,:) + XmY(ia,:))
Y(:) = 0.5d0*(XpY(ia,:) - XmY(ia,:)) Y(:) = 0.5d0*(XpY(ia,:) - XmY(ia,:))
! First-order correction
if(dTDA) then
! Resonant part of the BSE correction for dynamical TDA ! Resonant part of the BSE correction for dynamical TDA
call GW_phBSE_dynamic_kernel_A(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,OmRPA,rho_RPA,+OmBSE(ia),KAp_dyn,ZAp_dyn) call GW_phBSE_dynamic_kernel_A(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,OmRPA,rho_RPA,+OmBSE(ia),KAp_dyn,ZAp_dyn)
if(dophBSE2) call GW_phBSE2_dynamic_kernel_A(eta,nBas,nC,nO,nV,nR,nS,eGW,W,OmBSE(ia),KAp_dyn,ZAp_dyn) if(dophBSE2) call GW_phBSE2_dynamic_kernel_A(eta,nBas,nC,nO,nV,nR,nS,eGW,W,OmBSE(ia),KAp_dyn,ZAp_dyn)
if(dTDA) then
ZDyn(ia) = dot_product(X,matmul(ZAp_dyn,X)) ZDyn(ia) = dot_product(X,matmul(ZAp_dyn,X))
OmDyn(ia) = dot_product(X,matmul(KAp_dyn - KA_sta,X)) OmDyn(ia) = dot_product(X,matmul(KAp_dyn - KA_sta,X))