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rename kernel routines

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This commit is contained in:
Pierre-Francois Loos 2023-07-20 15:54:24 +02:00
parent 63ab549f6b
commit 7d0541778b
15 changed files with 57 additions and 46 deletions
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16
src/GT/GTpp_phACFTD.f90
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@ -134,8 +134,8 @@ subroutine GTpp_phACFDT(exchange_kernel,doXBS,dRPA,TDA_T,TDA,BSE,singlet,triplet
call GTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI,X1s,Y1s,rho1s,X2s,Y2s,rho2s) call GTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI,X1s,Y1s,rho1s,X2s,Y2s,rho2s)
call GTpp_static_kernel_Aph(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,Om1s,rho1s,Om2s,rho2s,TAs) call GTpp_phBSE_static_kernel_A(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,Om1s,rho1s,Om2s,rho2s,TAs)
if(.not.TDA) call GTpp_static_kernel_Bph(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,Om1s,rho1s,Om2s,rho2s,TBs) if(.not.TDA) call GTpp_phBSE_static_kernel_B(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,Om1s,rho1s,Om2s,rho2s,TBs)
isp_T = 2 isp_T = 2
iblock = 4 iblock = 4
@ -152,8 +152,8 @@ subroutine GTpp_phACFDT(exchange_kernel,doXBS,dRPA,TDA_T,TDA,BSE,singlet,triplet
call GTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI,X1t,Y1t,rho1t,X2t,Y2t,rho2t) call GTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI,X1t,Y1t,rho1t,X2t,Y2t,rho2t)
call GTpp_static_kernel_Aph(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,Om1t,rho1t,Om2t,rho2t,TAt) call GTpp_phBSE_static_kernel_A(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,Om1t,rho1t,Om2t,rho2t,TAt)
if(.not.TDA) call Gtpp_static_kernel_Bph(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,Om1t,rho1t,Om2t,rho2t,TBt) if(.not.TDA) call Gtpp_phBSE_static_kernel_B(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,Om1t,rho1t,Om2t,rho2t,TBt)
end if end if
@ -218,8 +218,8 @@ subroutine GTpp_phACFDT(exchange_kernel,doXBS,dRPA,TDA_T,TDA,BSE,singlet,triplet
call GTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI,X1s,Y1s,rho1s,X2s,Y2s,rho2s) call GTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI,X1s,Y1s,rho1s,X2s,Y2s,rho2s)
call GTpp_static_kernel_Aph(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,Om1s,rho1s,Om2s,rho2s,TAs) call GTpp_phBSE_static_kernel_A(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,Om1s,rho1s,Om2s,rho2s,TAs)
if(.not.TDA) call GTpp_static_kernel_Bph(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,Om1s,rho1s,Om2s,rho2s,TBs) if(.not.TDA) call GTpp_phBSE_static_kernel_B(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,Om1s,rho1s,Om2s,rho2s,TBs)
isp_T = 2 isp_T = 2
iblock = 4 iblock = 4
@ -236,8 +236,8 @@ subroutine GTpp_phACFDT(exchange_kernel,doXBS,dRPA,TDA_T,TDA,BSE,singlet,triplet
call GTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI,X1t,Y1t,rho1t,X2t,Y2t,rho2t) call GTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI,X1t,Y1t,rho1t,X2t,Y2t,rho2t)
call GTpp_static_kernel_Aph(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,Om1t,rho1t,Om2t,rho2t,TAt) call GTpp_phBSE_static_kernel_A(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,Om1t,rho1t,Om2t,rho2t,TAt)
if(.not.TDA) call GTpp_static_kernel_Bph(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,Om1t,rho1t,Om2t,rho2t,TBt) if(.not.TDA) call GTpp_phBSE_static_kernel_B(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,Om1t,rho1t,Om2t,rho2t,TBt)
end if end if

8
src/GT/GTpp_phBSE.f90
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@ -99,8 +99,8 @@ subroutine GTpp_phBSE(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,n
deallocate(Bpp,Cpp,Dpp) deallocate(Bpp,Cpp,Dpp)
call GTpp_static_kernel_Aph(eta,nBas,nC,nO,nV,nR,nS,nOOab,nVVab,1d0,Om1ab,rho1ab,Om2ab,rho2ab,TAab) call GTpp_phBSE_static_kernel_A(eta,nBas,nC,nO,nV,nR,nS,nOOab,nVVab,1d0,Om1ab,rho1ab,Om2ab,rho2ab,TAab)
if(.not.TDA) call GTpp_static_kernel_Bph(eta,nBas,nC,nO,nV,nR,nS,nOOab,nVVab,1d0,Om1ab,rho1ab,Om2ab,rho2ab,TBab) if(.not.TDA) call GTpp_phBSE_static_kernel_B(eta,nBas,nC,nO,nV,nR,nS,nOOab,nVVab,1d0,Om1ab,rho1ab,Om2ab,rho2ab,TBab)
!----------------------------------------! !----------------------------------------!
! Compute T-matrix for alpha-alpha block ! ! Compute T-matrix for alpha-alpha block !
@ -119,8 +119,8 @@ subroutine GTpp_phBSE(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,n
deallocate(Bpp,Cpp,Dpp) deallocate(Bpp,Cpp,Dpp)
call GTpp_static_kernel_Aph(eta,nBas,nC,nO,nV,nR,nS,nOOaa,nVVaa,1d0,Om1aa,rho1aa,Om2aa,rho2aa,TAaa) call GTpp_phBSE_static_kernel_A(eta,nBas,nC,nO,nV,nR,nS,nOOaa,nVVaa,1d0,Om1aa,rho1aa,Om2aa,rho2aa,TAaa)
if(.not.TDA) call GTpp_static_kernel_Bph(eta,nBas,nC,nO,nV,nR,nS,nOOaa,nVVaa,1d0,Om1aa,rho1aa,Om2aa,rho2aa,TBaa) if(.not.TDA) call GTpp_phBSE_static_kernel_B(eta,nBas,nC,nO,nV,nR,nS,nOOaa,nVVaa,1d0,Om1aa,rho1aa,Om2aa,rho2aa,TBaa)
!------------------! !------------------!
! Singlet manifold ! ! Singlet manifold !

4
src/GT/GTpp_phBSE_dynamic_perturbation.f90
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@ -81,11 +81,11 @@ subroutine GTpp_phBSE_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nS,nO
! Compute dynamical T-matrix for alpha-beta block ! Compute dynamical T-matrix for alpha-beta block
call GTpp_dynamic_kernel_Aph(eta,nBas,nC,nO,nV,nR,nS,nOOab,nVVab,1d0,eGT,Om1ab,Om2ab,rho1ab,rho2ab,OmBSE(ia),dTAab,ZAab) call GTpp_phBSE_dynamic_kernel_A(eta,nBas,nC,nO,nV,nR,nS,nOOab,nVVab,1d0,eGT,Om1ab,Om2ab,rho1ab,rho2ab,OmBSE(ia),dTAab,ZAab)
! Compute dynamical T-matrix for alpha-beta block ! Compute dynamical T-matrix for alpha-beta block
call GTpp_dynamic_kernel_Aph(eta,nBas,nC,nO,nV,nR,nS,nOOaa,nVVaa,1d0,eGT,Om1aa,Om2aa,rho1aa,rho2aa,OmBSE(ia),dTAaa,ZAaa) call GTpp_phBSE_dynamic_kernel_A(eta,nBas,nC,nO,nV,nR,nS,nOOaa,nVVaa,1d0,eGT,Om1aa,Om2aa,rho1aa,rho2aa,OmBSE(ia),dTAaa,ZAaa)
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,:))

2
src/GT/GTpp_dynamic_kernel_Aph.f90 → src/GT/GTpp_phBSE_dynamical_kernel_A.f90
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@ -1,4 +1,4 @@
subroutine GTpp_dynamic_kernel_Aph(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,eGT,Om1,Om2,rho1,rho2,OmBSE,TA,ZA) subroutine GTpp_phBSE_dynamic_kernel_A(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,eGT,Om1,Om2,rho1,rho2,OmBSE,TA,ZA)
! Compute the dynamic part of the Bethe-Salpeter equation matrices for GT ! Compute the dynamic part of the Bethe-Salpeter equation matrices for GT

2
src/GT/GTpp_dynamic_kernel_Bph.f90 → src/GT/GTpp_phBSE_dynamical_kernel_B.f90
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@ -1,4 +1,4 @@
subroutine GTpp_dynamic_kernel_Bph(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,eGT,Omega1,Omega2,rho1,rho2,OmBSE,TB,ZB) subroutine GTpp_phBSE_dynamic_kernel_B(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,eGT,Omega1,Omega2,rho1,rho2,OmBSE,TB,ZB)
! Compute the off-diagonal dynamic part of the Bethe-Salpeter equation matrices for GT ! Compute the off-diagonal dynamic part of the Bethe-Salpeter equation matrices for GT

2
src/GT/GTpp_static_kernel_Aph.f90 → src/GT/GTpp_phBSE_static_kernel_A.f90
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@ -1,4 +1,4 @@
subroutine GTpp_static_kernel_Aph(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,Omega1,rho1,Omega2,rho2,KA) subroutine GTpp_phBSE_static_kernel_A(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,Omega1,rho1,Omega2,rho2,KA)
! Compute the OOVV block of the static T-matrix ! Compute the OOVV block of the static T-matrix

2
src/GT/GTpp_static_kernel_Bph.f90 → src/GT/GTpp_phBSE_static_kernel_B.f90
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@ -1,4 +1,4 @@
subroutine GTpp_static_kernel_Bph(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,Omega1,rho1,Omega2,rho2,KB) subroutine GTpp_phBSE_static_kernel_B(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,Omega1,rho1,Omega2,rho2,KB)
! Compute the OVVO block of the static T-matrix ! Compute the OVVO block of the static T-matrix

36
src/GT/GTpp_ppBSE.f90
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@ -106,9 +106,12 @@ subroutine GTpp_ppBSE(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,n
deallocate(Bpp,Cpp,Dpp) deallocate(Bpp,Cpp,Dpp)
allocate(TBab(nVVs,nOOs),TCab(nVVs,nVVs),TDab(nOOs,nOOs)) allocate(TBab(nVVs,nOOs),TCab(nVVs,nVVs),TDab(nOOs,nOOs))
if(.not.TDA_T) call GTpp_static_kernel_Bpp(ispin,eta,nBas,nC,nO,nV,nR,nOOab,nVVab,nOOs,nVVs,1d0,Om1ab,rho1ab,Om2ab,rho2ab,TBab) if(.not.TDA_T) call GTpp_ppBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOOab,nVVab,nOOs,nVVs,1d0, &
call GTpp_static_kernel_Cpp(ispin,eta,nBas,nC,nO,nV,nR,nOOab,nVVab,nOOs,nVVs,1d0,Om1ab,rho1ab,Om2ab,rho2ab,TCab) Om1ab,rho1ab,Om2ab,rho2ab,TBab)
call GTpp_static_kernel_Dpp(ispin,eta,nBas,nC,nO,nV,nR,nOOab,nVVab,nOOs,nVVs,1d0,Om1ab,rho1ab,Om2ab,rho2ab,TDab) call GTpp_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nOOab,nVVab,nOOs,nVVs,1d0, &
Om1ab,rho1ab,Om2ab,rho2ab,TCab)
call GTpp_ppBSE_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOOab,nVVab,nOOs,nVVs,1d0, &
Om1ab,rho1ab,Om2ab,rho2ab,TDab)
!----------------------------------------! !----------------------------------------!
! Compute T-matrix for alpha-alpha block ! ! Compute T-matrix for alpha-alpha block !
@ -127,9 +130,12 @@ subroutine GTpp_ppBSE(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,n
deallocate(Bpp,Cpp,Dpp) deallocate(Bpp,Cpp,Dpp)
allocate(TBaa(nVVs,nOOs),TCaa(nVVs,nVVs),TDaa(nOOs,nOOs)) allocate(TBaa(nVVs,nOOs),TCaa(nVVs,nVVs),TDaa(nOOs,nOOs))
if(.not.TDA_T) call GTpp_static_kernel_Bpp(ispin,eta,nBas,nC,nO,nV,nR,nOOaa,nVVaa,nOOs,nVVs,1d0,Om1aa,rho1aa,Om2aa,rho2aa,TBaa) if(.not.TDA_T) call GTpp_ppBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOOaa,nVVaa,nOOs,nVVs,1d0, &
call GTpp_static_kernel_Cpp(ispin,eta,nBas,nC,nO,nV,nR,nOOaa,nVVaa,nOOs,nVVs,1d0,Om1aa,rho1aa,Om2aa,rho2aa,TCaa) Om1aa,rho1aa,Om2aa,rho2aa,TBaa)
call GTpp_static_kernel_Dpp(ispin,eta,nBas,nC,nO,nV,nR,nOOaa,nVVaa,nOOs,nVVs,1d0,Om1aa,rho1aa,Om2aa,rho2aa,TDaa) call GTpp_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nOOaa,nVVaa,nOOs,nVVs,1d0, &
Om1aa,rho1aa,Om2aa,rho2aa,TCaa)
call GTpp_ppBSE_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOOaa,nVVaa,nOOs,nVVs,1d0, &
Om1aa,rho1aa,Om2aa,rho2aa,TDaa)
!----------------------------------! !----------------------------------!
! pp/hh sectors for singlet states ! ! pp/hh sectors for singlet states !
@ -184,9 +190,12 @@ subroutine GTpp_ppBSE(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,n
deallocate(Bpp,Cpp,Dpp) deallocate(Bpp,Cpp,Dpp)
allocate(TBab(nVVt,nOOt),TCab(nVVt,nVVt),TDab(nOOt,nOOt)) allocate(TBab(nVVt,nOOt),TCab(nVVt,nVVt),TDab(nOOt,nOOt))
if(.not.TDA_T) call GTpp_static_kernel_Bpp(ispin,eta,nBas,nC,nO,nV,nR,nOOab,nVVab,nOOt,nVVt,1d0,Om1ab,rho1ab,Om2ab,rho2ab,TBab) if(.not.TDA_T) call GTpp_ppBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOOab,nVVab,nOOt,nVVt,1d0, &
call GTpp_static_kernel_Cpp(ispin,eta,nBas,nC,nO,nV,nR,nOOab,nVVab,nOOt,nVVt,1d0,Om1ab,rho1ab,Om2ab,rho2ab,TCab) Om1ab,rho1ab,Om2ab,rho2ab,TBab)
call GTpp_static_kernel_Dpp(ispin,eta,nBas,nC,nO,nV,nR,nOOab,nVVab,nOOt,nVVt,1d0,Om1ab,rho1ab,Om2ab,rho2ab,TDab) call GTpp_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nOOab,nVVab,nOOt,nVVt,1d0, &
Om1ab,rho1ab,Om2ab,rho2ab,TCab)
call GTpp_ppBSE_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOOab,nVVab,nOOt,nVVt,1d0, &
Om1ab,rho1ab,Om2ab,rho2ab,TDab)
!----------------------------------------! !----------------------------------------!
! Compute T-matrix for alpha-alpha block ! ! Compute T-matrix for alpha-alpha block !
@ -205,9 +214,12 @@ subroutine GTpp_ppBSE(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,n
deallocate(Bpp,Cpp,Dpp) deallocate(Bpp,Cpp,Dpp)
allocate(TBaa(nVVt,nOOt),TCaa(nVVt,nVVt),TDaa(nOOt,nOOt)) allocate(TBaa(nVVt,nOOt),TCaa(nVVt,nVVt),TDaa(nOOt,nOOt))
if(.not.TDA_T) call GTpp_static_kernel_Bpp(ispin,eta,nBas,nC,nO,nV,nR,nOOaa,nVVaa,nOOt,nVVt,1d0,Om1aa,rho1aa,Om2aa,rho2aa,TBaa) if(.not.TDA_T) call GTpp_ppBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOOaa,nVVaa,nOOt,nVVt,1d0, &
call GTpp_static_kernel_Cpp(ispin,eta,nBas,nC,nO,nV,nR,nOOaa,nVVaa,nOOt,nVVt,1d0,Om1aa,rho1aa,Om2aa,rho2aa,TCaa) Om1aa,rho1aa,Om2aa,rho2aa,TBaa)
call GTpp_static_kernel_Dpp(ispin,eta,nBas,nC,nO,nV,nR,nOOaa,nVVaa,nOOt,nVVt,1d0,Om1aa,rho1aa,Om2aa,rho2aa,TDaa) call GTpp_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nOOaa,nVVaa,nOOt,nVVt,1d0, &
Om1aa,rho1aa,Om2aa,rho2aa,TCaa)
call GTpp_ppBSE_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOOaa,nVVaa,nOOt,nVVt,1d0, &
Om1aa,rho1aa,Om2aa,rho2aa,TDaa)
!----------------------------------! !----------------------------------!
! pp/hh sectors for triplet states ! ! pp/hh sectors for triplet states !

2
src/GT/GTpp_static_kernel_Bpp.f90 → src/GT/GTpp_ppBSE_static_kernel_B.f90
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@ -1,4 +1,4 @@
subroutine GTpp_static_kernel_Bpp(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,nOOx,nVVx,lambda,Om1,rho1,Om2,rho2,TB) subroutine GTpp_ppBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,nOOx,nVVx,lambda,Om1,rho1,Om2,rho2,TB)
! Compute the VVOO block of the static T-matrix ! Compute the VVOO block of the static T-matrix

2
src/GT/GTpp_static_kernel_Cpp.f90 → src/GT/GTpp_ppBSE_static_kernel_C.f90
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@ -1,4 +1,4 @@
subroutine GTpp_static_kernel_Cpp(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,nOOx,nVVx,lambda,Om1,rho1,Om2,rho2,TC) subroutine GTpp_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,nOOx,nVVx,lambda,Om1,rho1,Om2,rho2,TC)
! Compute the VVVV block of the static T-matrix ! Compute the VVVV block of the static T-matrix

2
src/GT/GTpp_static_kernel_Dpp.f90 → src/GT/GTpp_ppBSE_static_kernel_D.f90
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@ -1,4 +1,4 @@
subroutine GTpp_static_kernel_Dpp(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,nOOx,nVVx,lambda,Om1,rho1,Om2,rho2,TD) subroutine GTpp_ppBSE_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nOO,nVV,nOOx,nVVx,lambda,Om1,rho1,Om2,rho2,TD)
! Compute the OOOO block of the static T-matrix ! Compute the OOOO block of the static T-matrix

13
src/GW/GW_ppBSE.f90
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@ -106,10 +106,9 @@ subroutine GW_ppBSE(TDA_W,TDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole
! Compute BSE excitation energies ! Compute BSE excitation energies
if(.not.TDA) call static_screening_WB_pp(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,ERI,OmRPA,rho_RPA,WB) if(.not.TDA) call GW_ppBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,ERI,OmRPA,rho_RPA,WB)
call static_screening_WC_pp(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,ERI,OmRPA,rho_RPA,WC) call GW_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,ERI,OmRPA,rho_RPA,WC)
call static_screening_WD_pp(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,ERI,OmRPA,rho_RPA,WD) call GW_ppBSE_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,ERI,OmRPA,rho_RPA,WD)
if(.not.TDA) call ppLR_B(ispin,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,Bpp) if(.not.TDA) call ppLR_B(ispin,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,Bpp)
call ppLR_C(ispin,nBas,nC,nO,nV,nR,nVV,1d0,eGW,ERI,Cpp) call ppLR_C(ispin,nBas,nC,nO,nV,nR,nVV,1d0,eGW,ERI,Cpp)
@ -151,9 +150,9 @@ subroutine GW_ppBSE(TDA_W,TDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole
! Compute BSE excitation energies ! Compute BSE excitation energies
if(.not.TDA) call static_screening_WB_pp(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,ERI,OmRPA,rho_RPA,WB) if(.not.TDA) call GW_ppBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,ERI,OmRPA,rho_RPA,WB)
call static_screening_WC_pp(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,ERI,OmRPA,rho_RPA,WC) call GW_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,ERI,OmRPA,rho_RPA,WC)
call static_screening_WD_pp(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,ERI,OmRPA,rho_RPA,WD) call GW_ppBSE_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,ERI,OmRPA,rho_RPA,WD)
if(.not.TDA) call ppLR_B(ispin,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,Bpp) if(.not.TDA) call ppLR_B(ispin,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,Bpp)

4
src/GW/static_screening_WB_pp.f90 → src/GW/GW_ppBSE_static_kernel_B.f90
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@ -1,4 +1,4 @@
subroutine static_screening_WB_pp(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,ERI,Omega,rho,WB) subroutine GW_ppBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,ERI,Omega,rho,WB)
! Compute the VVOO block of the static screening W for the pp-BSE ! Compute the VVOO block of the static screening W for the pp-BSE
@ -130,4 +130,4 @@ subroutine static_screening_WB_pp(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,E
end if end if
end subroutine static_screening_WB_pp end subroutine

4
src/GW/static_screening_WC_pp.f90 → src/GW/GW_ppBSE_static_kernel_C.f90
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@ -1,4 +1,4 @@
subroutine static_screening_WC_pp(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,ERI,Omega,rho,WC) subroutine GW_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,ERI,Omega,rho,WC)
! Compute the VVVV block of the static screening W for the pp-BSE ! Compute the VVVV block of the static screening W for the pp-BSE
@ -130,4 +130,4 @@ subroutine static_screening_WC_pp(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,E
end if end if
end subroutine static_screening_WC_pp end subroutine

4
src/GW/static_screening_WD_pp.f90 → src/GW/GW_ppBSE_static_kernel_D.f90
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@ -1,4 +1,4 @@
subroutine static_screening_WD_pp(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,ERI,Omega,rho,WD) subroutine GW_ppBSE_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,ERI,Omega,rho,WD)
! Compute the OOOO block of the static screening W for the pp-BSE ! Compute the OOOO block of the static screening W for the pp-BSE
@ -130,4 +130,4 @@ subroutine static_screening_WD_pp(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,E
end if end if
end subroutine static_screening_WD_pp end subroutine