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one micro modif in RGW_phBSE

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This commit is contained in:
Pierre-Francois Loos 2024-10-31 19:36:08 +01:00
parent 21e5b55641
commit 2500a98feb
5 changed files with 19 additions and 11 deletions
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6
src/GW/RGW_phBSE.f90
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@ -89,8 +89,8 @@ subroutine RGW_phBSE(dophBSE2,exchange_kernel,TDA_W,TDA,dBSE,dTDA,singlet,triple
call phLR(TDA_W,nS,Aph,Bph,EcRPA,OmRPA,XpY_RPA,XmY_RPA) call phLR(TDA_W,nS,Aph,Bph,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
call RGW_excitation_density(nOrb,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA) call RGW_excitation_density(nOrb,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA)
call RGW_phBSE_static_kernel_A(eta,nOrb,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,KA_sta) call RGW_phBSE_static_kernel_A(eta,nOrb,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,KA_sta)
call RGW_phBSE_static_kernel_B(eta,nOrb,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,KB_sta) if(.not.TDA) call RGW_phBSE_static_kernel_B(eta,nOrb,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,KB_sta)
!------------------- !-------------------
! Singlet manifold ! Singlet manifold
@ -116,8 +116,8 @@ subroutine RGW_phBSE(dophBSE2,exchange_kernel,TDA_W,TDA,dBSE,dTDA,singlet,triple
write(*,*) write(*,*)
call RGW_phBSE_static_kernel(eta,nOrb,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,W) call RGW_phBSE_static_kernel(eta,nOrb,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,W)
call RGW_phBSE2_static_kernel_A(eta,nOrb,nC,nO,nV,nR,nS,1d0,eW,W,KA_sta)
call RGW_phBSE2_static_kernel_A(eta,nOrb,nC,nO,nV,nR,nS,1d0,eW,W,KA_sta)
if(.not.TDA) call RGW_phBSE2_static_kernel_B(eta,nOrb,nC,nO,nV,nR,nS,1d0,eW,W,KB_sta) if(.not.TDA) call RGW_phBSE2_static_kernel_B(eta,nOrb,nC,nO,nV,nR,nS,1d0,eW,W,KB_sta)
deallocate(W) deallocate(W)

6
src/GW/UGW_phBSE_static_kernel_A.f90
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@ -32,12 +32,14 @@ subroutine UGW_phBSE_static_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt,nS_s
double precision,intent(out) :: KA(nSt,nSt) double precision,intent(out) :: KA(nSt,nSt)
! Initialization
KA(:,:) = 0d0
!--------------------------------------------------! !--------------------------------------------------!
! Build BSE matrix for spin-conserving transitions ! ! Build BSE matrix for spin-conserving transitions !
!--------------------------------------------------! !--------------------------------------------------!
KA(:,:) = 0d0
if(ispin == 1) then if(ispin == 1) then
! aaaa block ! aaaa block

6
src/GW/UGW_phBSE_static_kernel_B.f90
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@ -32,12 +32,14 @@ subroutine UGW_phBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt,nS_s
double precision,intent(out) :: KB(nSt,nSt) double precision,intent(out) :: KB(nSt,nSt)
! Initialization
KB(:,:) = 0d0
!--------------------------------------------------! !--------------------------------------------------!
! Build BSE matrix for spin-conserving transitions ! ! Build BSE matrix for spin-conserving transitions !
!--------------------------------------------------! !--------------------------------------------------!
KB(:,:) = 0d0
if(ispin == 1) then if(ispin == 1) then
! aaaa block ! aaaa block

6
src/LR/phULR_A.f90
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@ -39,6 +39,10 @@ subroutine phULR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,lambda,eHF,ERI_aaaa,E
delta_dRPA = 0d0 delta_dRPA = 0d0
if(dRPA) delta_dRPA = 1d0 if(dRPA) delta_dRPA = 1d0
! Initialization
Aph(:,:) = 0d0
!---------------------------------------------- !----------------------------------------------
! Build A matrix for spin-conserved transitions ! Build A matrix for spin-conserved transitions
!---------------------------------------------- !----------------------------------------------
@ -127,8 +131,6 @@ subroutine phULR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,lambda,eHF,ERI_aaaa,E
if(ispin == 2) then if(ispin == 2) then
Aph(:,:) = 0d0
! abab block ! abab block
ia = 0 ia = 0

6
src/LR/phULR_B.f90
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@ -38,6 +38,10 @@ subroutine phULR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,lambda,ERI_aaaa,ERI_a
delta_dRPA = 0d0 delta_dRPA = 0d0
if(dRPA) delta_dRPA = 1d0 if(dRPA) delta_dRPA = 1d0
! Initialization
Bph(:,:) = 0d0
!----------------------------------------------- !-----------------------------------------------
! Build B matrix for spin-conserving transitions ! Build B matrix for spin-conserving transitions
!----------------------------------------------- !-----------------------------------------------
@ -124,8 +128,6 @@ subroutine phULR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nSa,nSb,nSt,lambda,ERI_aaaa,ERI_a
if(ispin == 2) then if(ispin == 2) then
Bph(:,:) = 0d0
! abba block ! abba block
ia = 0 ia = 0