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This commit is contained in:
Pierre-Francois Loos 2023-07-04 11:56:00 +02:00
parent 86ae96511b
commit d704b367bc
18 changed files with 81 additions and 83 deletions
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6
src/GF/G0F2.f90
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@ -66,7 +66,7 @@ subroutine G0F2(BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,linearize,eta,regularize
else else
call self_energy_GF2_diag(eta,nBas,nC,nO,nV,nR,nS,eHF,eHF,ERI,SigC,Z) call GF2_self_energy_diag(eta,nBas,nC,nO,nV,nR,nS,eHF,eHF,ERI,SigC,Z)
end if end if
@ -95,8 +95,8 @@ subroutine G0F2(BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,linearize,eta,regularize
if(BSE) then if(BSE) then
call BSE2(TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGF2,EcBSE) call GF2_phBSE2(TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGF2,EcBSE)
end if end if
end subroutine G0F2 end subroutine

4
src/GF/BSE2.f90 → src/GF/GF2_phBSE2.f90
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@ -1,4 +1,4 @@
subroutine BSE2(TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGF,EcBSE) subroutine GF2_phBSE2(TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGF,EcBSE)
! Compute the second-order Bethe-Salpeter excitation energies ! Compute the second-order Bethe-Salpeter excitation energies
@ -126,4 +126,4 @@ subroutine BSE2(TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,
end if end if
end subroutine BSE2 end subroutine

4
src/GF/self_energy_GF2.f90 → src/GF/GF2_self_energy.f90
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@ -1,4 +1,4 @@
subroutine self_energy_GF2(eta,nBas,nC,nO,nV,nR,nS,eHF,eGF2,ERI,SigC,Z) subroutine GF2_self_energy(eta,nBas,nC,nO,nV,nR,nS,eHF,eGF2,ERI,SigC,Z)
! Compute GF2 self-energy and its renormalization factor ! Compute GF2 self-energy and its renormalization factor
@ -70,4 +70,4 @@ subroutine self_energy_GF2(eta,nBas,nC,nO,nV,nR,nS,eHF,eGF2,ERI,SigC,Z)
Z(:) = 1d0/(1d0 - Z(:)) Z(:) = 1d0/(1d0 - Z(:))
end subroutine self_energy_GF2 end subroutine

4
src/GF/self_energy_GF2_diag.f90 → src/GF/GF2_self_energy_diag.f90
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@ -1,4 +1,4 @@
subroutine self_energy_GF2_diag(eta,nBas,nC,nO,nV,nR,nS,eHF,eGF2,ERI,SigC,Z) subroutine GF2_self_energy_diag(eta,nBas,nC,nO,nV,nR,nS,eHF,eGF2,ERI,SigC,Z)
! Compute diagonal part of the GF2 self-energy and its renormalization factor ! Compute diagonal part of the GF2 self-energy and its renormalization factor
@ -66,4 +66,4 @@ subroutine self_energy_GF2_diag(eta,nBas,nC,nO,nV,nR,nS,eHF,eGF2,ERI,SigC,Z)
Z(:) = 1d0/(1d0 - Z(:)) Z(:) = 1d0/(1d0 - Z(:))
end subroutine self_energy_GF2_diag end subroutine

6
src/GF/evGF2.f90
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@ -86,7 +86,7 @@ subroutine evGF2(BSE,TDA,dBSE,dTDA,evDyn,maxSCF,thresh,max_diis,singlet,triplet,
else else
call self_energy_GF2_diag(eta,nBas,nC,nO,nV,nR,nS,eHF,eGF2,ERI,SigC,Z) call GF2_self_energy_diag(eta,nBas,nC,nO,nV,nR,nS,eHF,eGF2,ERI,SigC,Z)
end if end if
@ -143,8 +143,8 @@ subroutine evGF2(BSE,TDA,dBSE,dTDA,evDyn,maxSCF,thresh,max_diis,singlet,triplet,
if(BSE) then if(BSE) then
call BSE2(TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGF2,EcBSE) call GF2_phBSE2(TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGF2,EcBSE)
end if end if
end subroutine evGF2 end subroutine

6
src/GF/qsGF2.f90
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@ -153,7 +153,7 @@ subroutine qsGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,
else else
call self_energy_GF2(eta,nBas,nC,nO,nV,nR,nS,eHF,eGF2,ERI_MO,SigC,Z) call GF2_self_energy(eta,nBas,nC,nO,nV,nR,nS,eHF,eGF2,ERI_MO,SigC,Z)
end if end if
@ -262,7 +262,7 @@ subroutine qsGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,
if(BSE) then if(BSE) then
call BSE2(TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int_MO,eHF,eGF2,EcBSE) call GF2_phBSE2(TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int_MO,eHF,eGF2,EcBSE)
write(*,*) write(*,*)
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
@ -275,4 +275,4 @@ subroutine qsGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,
end if end if
end subroutine qsGF2 end subroutine

2
src/GT/G0T0eh.f90
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@ -159,7 +159,7 @@ subroutine G0T0eh(doACFDT,exchange_kernel,doXBS,BSE,BSE2,TDA_T,TDA,dBSE,dTDA,evD
! Find all the roots of the QP equation if necessary ! Find all the roots of the QP equation if necessary
! call QP_roots(nBas,nC,nO,nV,nR,nS,eta,eHF,Omega,rho,eGWlin) ! call QP_roots(nBas,nC,nO,nV,nR,nS,eta,eHF,Om,rho,eGWlin)
end if end if

12
src/GT/G0T0pp.f90
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@ -220,9 +220,9 @@ subroutine G0T0pp(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,pp
if(BSE) then if(BSE) then
call Bethe_Salpeter_Tmatrix(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,nOOab,nVVab,nOOaa,nVVaa, & call GTpp_phBSE(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,nOOab,nVVab,nOOaa,nVVaa, &
Om1ab,X1ab,Y1ab,Om2ab,X2ab,Y2ab,rho1ab,rho2ab,Om1aa,X1aa,Y1aa,Om2aa,X2aa,Y2aa,rho1aa,rho2aa, & Om1ab,X1ab,Y1ab,Om2ab,X2ab,Y2ab,rho1ab,rho2ab,Om1aa,X1aa,Y1aa,Om2aa,X2aa,Y2aa,rho1aa,rho2aa, &
ERI_MO,dipole_int,eHF,eGT,EcBSE) ERI_MO,dipole_int,eHF,eGT,EcBSE)
if(exchange_kernel) then if(exchange_kernel) then
@ -282,9 +282,9 @@ subroutine G0T0pp(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,pp
if(ppBSE) then if(ppBSE) then
call Bethe_Salpeter_Tmatrix_pp(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nOOab,nVVab,nOOaa,nVVaa, & call GTpp_ppBSE(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nOOab,nVVab,nOOaa,nVVaa, &
Om1ab,X1ab,Y1ab,Om2ab,X2ab,Y2ab,rho1ab,rho2ab,Om1aa,X1aa,Y1aa,Om2aa,X2aa,Y2aa,rho1aa,rho2aa, & Om1ab,X1ab,Y1ab,Om2ab,X2ab,Y2ab,rho1ab,rho2ab,Om1aa,X1aa,Y1aa,Om2aa,X2aa,Y2aa,rho1aa,rho2aa, &
ERI_MO,dipole_int,eHF,eGT,EcppBSE) ERI_MO,dipole_int,eHF,eGT,EcppBSE)
write(*,*) write(*,*)
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'

8
src/GT/Bethe_Salpeter_Tmatrix.f90 → src/GT/GTpp_phBSE.f90
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@ -1,6 +1,6 @@
subroutine Bethe_Salpeter_Tmatrix(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,nOOab,nVVab,nOOaa,nVVaa, & subroutine GTpp_phBSE(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,nOOab,nVVab,nOOaa,nVVaa, &
Om1ab,X1ab,Y1ab,Om2ab,X2ab,Y2ab,rho1ab,rho2ab,Om1aa,X1aa,Y1aa,Om2aa,X2aa,Y2aa,rho1aa,rho2aa, & Om1ab,X1ab,Y1ab,Om2ab,X2ab,Y2ab,rho1ab,rho2ab,Om1aa,X1aa,Y1aa,Om2aa,X2aa,Y2aa,rho1aa,rho2aa, &
ERI,dipole_int,eT,eGT,EcBSE) ERI,dipole_int,eT,eGT,EcBSE)
! Compute the Bethe-Salpeter excitation energies with the T-matrix kernel ! Compute the Bethe-Salpeter excitation energies with the T-matrix kernel
@ -172,4 +172,4 @@ subroutine Bethe_Salpeter_Tmatrix(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,
end if end if
end subroutine Bethe_Salpeter_Tmatrix end subroutine

8
src/GT/Bethe_Salpeter_Tmatrix_pp.f90 → src/GT/GTpp_ppBSE.f90
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@ -1,6 +1,6 @@
subroutine Bethe_Salpeter_Tmatrix_pp(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nOOab,nVVab,nOOaa,nVVaa, & subroutine GTpp_ppBSE(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nOOab,nVVab,nOOaa,nVVaa, &
Om1ab,X1ab,Y1ab,Om2ab,X2ab,Y2ab,rho1ab,rho2ab,Om1aa,X1aa,Y1aa,Om2aa,X2aa,Y2aa,rho1aa,rho2aa, & Om1ab,X1ab,Y1ab,Om2ab,X2ab,Y2ab,rho1ab,rho2ab,Om1aa,X1aa,Y1aa,Om2aa,X2aa,Y2aa,rho1aa,rho2aa, &
ERI,dipole_int,eT,eGT,EcBSE) ERI,dipole_int,eT,eGT,EcBSE)
! Compute the Bethe-Salpeter excitation energies with the T-matrix kernel ! Compute the Bethe-Salpeter excitation energies with the T-matrix kernel
@ -196,4 +196,4 @@ subroutine Bethe_Salpeter_Tmatrix_pp(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,e
end if end if
end subroutine Bethe_Salpeter_Tmatrix_pp end subroutine

34
src/GT/evGTpp.f90
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@ -62,11 +62,11 @@ subroutine evGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
double precision,allocatable :: e_diis(:,:) double precision,allocatable :: e_diis(:,:)
double precision,allocatable :: eGT(:) double precision,allocatable :: eGT(:)
double precision,allocatable :: eOld(:) double precision,allocatable :: eOld(:)
double precision,allocatable :: Omega1s(:),Omega1t(:) double precision,allocatable :: Om1s(:),Om1t(:)
double precision,allocatable :: X1s(:,:),X1t(:,:) double precision,allocatable :: X1s(:,:),X1t(:,:)
double precision,allocatable :: Y1s(:,:),Y1t(:,:) double precision,allocatable :: Y1s(:,:),Y1t(:,:)
double precision,allocatable :: rho1s(:,:,:),rho1t(:,:,:) double precision,allocatable :: rho1s(:,:,:),rho1t(:,:,:)
double precision,allocatable :: Omega2s(:),Omega2t(:) double precision,allocatable :: Om2s(:),Om2t(:)
double precision,allocatable :: X2s(:,:),X2t(:,:) double precision,allocatable :: X2s(:,:),X2t(:,:)
double precision,allocatable :: Y2s(:,:),Y2t(:,:) double precision,allocatable :: Y2s(:,:),Y2t(:,:)
double precision,allocatable :: rho2s(:,:,:),rho2t(:,:,:) double precision,allocatable :: rho2s(:,:,:),rho2t(:,:,:)
@ -94,11 +94,11 @@ subroutine evGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
! Memory allocation ! Memory allocation
allocate(Omega1s(nVVs),X1s(nVVs,nVVs),Y1s(nOOs,nVVs), & allocate(Om1s(nVVs),X1s(nVVs,nVVs),Y1s(nOOs,nVVs), &
Omega2s(nOOs),X2s(nVVs,nOOs),Y2s(nOOs,nOOs), & Om2s(nOOs),X2s(nVVs,nOOs),Y2s(nOOs,nOOs), &
rho1s(nBas,nBas,nVVs),rho2s(nBas,nBas,nOOs), & rho1s(nBas,nBas,nVVs),rho2s(nBas,nBas,nOOs), &
Omega1t(nVVt),X1t(nVVt,nVVt),Y1t(nOOt,nVVt), & Om1t(nVVt),X1t(nVVt,nVVt),Y1t(nOOt,nVVt), &
Omega2t(nOOt),X2t(nVVt,nOOt),Y2t(nOOt,nOOt), & Om2t(nOOt),X2t(nVVt,nOOt),Y2t(nOOt,nOOt), &
rho1t(nBas,nBas,nVVt),rho2t(nBas,nBas,nOOt), & rho1t(nBas,nBas,nVVt),rho2t(nBas,nBas,nOOt), &
eGT(nBas),eOld(nBas),Z(nBas),SigX(nBas),SigT(nBas), & eGT(nBas),eOld(nBas),Z(nBas),SigX(nBas),SigT(nBas), &
error_diis(nBas,max_diis),e_diis(nBas,max_diis)) error_diis(nBas,max_diis),e_diis(nBas,max_diis))
@ -135,7 +135,7 @@ subroutine evGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
! Compute linear response ! Compute linear response
call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOs,nVVs,1d0,eGT,ERI_MO, & call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOs,nVVs,1d0,eGT,ERI_MO, &
Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,EcRPA(ispin)) Om1s,X1s,Y1s,Om2s,X2s,Y2s,EcRPA(ispin))
!---------------------------------------------- !----------------------------------------------
! alpha-alpha block ! alpha-alpha block
@ -147,7 +147,7 @@ subroutine evGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
! Compute linear response ! Compute linear response
call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOt,nVVt,1d0,eGT,ERI_MO, & call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOt,nVVt,1d0,eGT,ERI_MO, &
Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,EcRPA(ispin)) Om1t,X1t,Y1t,Om2t,X2t,Y2t,EcRPA(ispin))
EcRPA(1) = EcRPA(1) - EcRPA(2) EcRPA(1) = EcRPA(1) - EcRPA(2)
EcRPA(2) = 3d0*EcRPA(2) EcRPA(2) = 3d0*EcRPA(2)
@ -166,10 +166,10 @@ subroutine evGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
X1s,Y1s,rho1s,X2s,Y2s,rho2s) X1s,Y1s,rho1s,X2s,Y2s,rho2s)
call GTpp_self_energy_diag(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,eGT, & call GTpp_self_energy_diag(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,eGT, &
Omega1s,rho1s,Omega2s,rho2s,EcGM,SigT) Om1s,rho1s,Om2s,rho2s,EcGM,SigT)
call GTpp_renormalization_factor(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,eGT, & call GTpp_renormalization_factor(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,eGT, &
Omega1s,rho1s,Omega2s,rho2s,Z) Om1s,rho1s,Om2s,rho2s,Z)
iblock = 4 iblock = 4
@ -177,10 +177,10 @@ subroutine evGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
X1t,Y1t,rho1t,X2t,Y2t,rho2t) X1t,Y1t,rho1t,X2t,Y2t,rho2t)
call GTpp_self_energy_diag(eta,nBas,nC,nO,nV,nR,nOOt,nVVt,eGT, & call GTpp_self_energy_diag(eta,nBas,nC,nO,nV,nR,nOOt,nVVt,eGT, &
Omega1t,rho1t,Omega2t,rho2t,EcGM,SigT) Om1t,rho1t,Om2t,rho2t,EcGM,SigT)
call GTpp_renormalization_factor(eta,nBas,nC,nO,nV,nR,nOOt,nVVt,eGT, & call GTpp_renormalization_factor(eta,nBas,nC,nO,nV,nR,nOOt,nVVt,eGT, &
Omega1t,rho1t,Omega2t,rho2t,Z) Om1t,rho1t,Om2t,rho2t,Z)
Z(:) = 1d0/(1d0 - Z(:)) Z(:) = 1d0/(1d0 - Z(:))
@ -228,9 +228,9 @@ subroutine evGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
if(BSE) then if(BSE) then
call Bethe_Salpeter_Tmatrix(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,nOOt,nVVt, & call GTpp_phBSE(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,nOOt,nVVt, &
Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,rho1s,rho2s,Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,rho1t,rho2t, & Om1s,X1s,Y1s,Om2s,X2s,Y2s,rho1s,rho2s,Om1t,X1t,Y1t,Om2t,X2t,Y2t,rho1t,rho2t, &
ERI_MO,dipole_int,eGT,eGT,EcBSE) ERI_MO,dipole_int,eGT,eGT,EcBSE)
if(exchange_kernel) then if(exchange_kernel) then
@ -265,8 +265,8 @@ subroutine evGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
end if end if
call ACFDT_Tmatrix(exchange_kernel,doXBS,.false.,TDA_T,TDA,BSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS, & call ACFDT_Tmatrix(exchange_kernel,doXBS,.false.,TDA_T,TDA,BSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS, &
nOOs,nVVs,nOOt,nVVt,Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,rho1s,rho2s,Omega1t,X1t,Y1t, & nOOs,nVVs,nOOt,nVVt,Om1s,X1s,Y1s,Om2s,X2s,Y2s,rho1s,rho2s,Om1t,X1t,Y1t, &
Omega2t,X2t,Y2t,rho1t,rho2t,ERI_MO,eGT,eGT,EcAC) Om2t,X2t,Y2t,rho1t,rho2t,ERI_MO,eGT,eGT,EcAC)
if(exchange_kernel) then if(exchange_kernel) then

6
src/GT/qsGTpp.f90
View File

@ -342,9 +342,9 @@ subroutine qsGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_T
if(BSE) then if(BSE) then
call Bethe_Salpeter_Tmatrix(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,nOOt,nVVt, & call GTpp_phBSE(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,nOOt,nVVt, &
Om1s,X1s,Y1s,Om2s,X2s,Y2s,rho1s,rho2s,Om1t,X1t,Y1t,Om2t,X2t,Y2t,rho1t,rho2t, & Om1s,X1s,Y1s,Om2s,X2s,Y2s,rho1s,rho2s,Om1t,X1t,Y1t,Om2t,X2t,Y2t,rho1t,rho2t, &
ERI_MO,dipole_int_MO,eGT,eGT,EcBSE) ERI_MO,dipole_int_MO,eGT,eGT,EcBSE)
if(exchange_kernel) then if(exchange_kernel) then

6
src/GW/G0W0.f90
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@ -201,7 +201,7 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,BSE2,TDA_W,TDA,dBSE,dTD
if(BSE) then if(BSE) then
call Bethe_Salpeter(BSE2,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int,eHF,eGW,EcBSE) call GW_phBSE(BSE2,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int,eHF,eGW,EcBSE)
if(exchange_kernel) then if(exchange_kernel) then
@ -252,7 +252,7 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,BSE2,TDA_W,TDA,dBSE,dTD
if(ppBSE) then if(ppBSE) then
call Bethe_Salpeter_pp(TDA_W,TDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int,eHF,eGW,EcppBSE) call GW_ppBSE(TDA_W,TDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int,eHF,eGW,EcppBSE)
write(*,*) write(*,*)
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
@ -276,7 +276,7 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,BSE2,TDA_W,TDA,dBSE,dTD
! call spatial_to_spin_MO_energy(nBas,eGW,nBas2,seGW) ! call spatial_to_spin_MO_energy(nBas,eGW,nBas2,seGW)
! call spatial_to_spin_ERI(nBas,ERI_MO,nBas2,sERI) ! call spatial_to_spin_ERI(nBas,ERI_MO,nBas2,sERI)
! !
! call Bethe_Salpeter_pp_so(TDA_W,TDA,singlet,triplet,eta,nBas2,nC2,nO2,nV2,nR2,nS2,sERI,dipole_int,seHF,seGW,EcppBSE) ! call GW_ppBSE_so(TDA_W,TDA,singlet,triplet,eta,nBas2,nC2,nO2,nV2,nR2,nS2,sERI,dipole_int,seHF,seGW,EcppBSE)
end if end if

2
src/GW/Bethe_Salpeter.f90 → src/GW/GW_phBSE.f90
View File

@ -1,4 +1,4 @@
subroutine Bethe_Salpeter(BSE2,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eW,eGW,EcBSE) subroutine GW_phBSE(BSE2,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eW,eGW,EcBSE)
! Compute the Bethe-Salpeter excitation energies ! Compute the Bethe-Salpeter excitation energies

4
src/GW/Bethe_Salpeter_pp.f90 → src/GW/GW_ppBSE.f90
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@ -1,4 +1,4 @@
subroutine Bethe_Salpeter_pp(TDA_W,TDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eW,eGW,EcBSE) subroutine GW_ppBSE(TDA_W,TDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eW,eGW,EcBSE)
! Compute the Bethe-Salpeter excitation energies at the pp level ! Compute the Bethe-Salpeter excitation energies at the pp level
@ -147,4 +147,4 @@ subroutine Bethe_Salpeter_pp(TDA_W,TDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,E
end if end if
end subroutine Bethe_Salpeter_pp end subroutine

3
src/GW/SRG_qsGW.f90
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@ -309,8 +309,7 @@ subroutine SRG_qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,BSE
if(BSE) then if(BSE) then
call Bethe_Salpeter(BSE2,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int_MO, & call GW_phBSE(BSE2,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int_MO,eGW,eGW,EcBSE)
eGW,eGW,EcBSE)
if(exchange_kernel) then if(exchange_kernel) then

46
src/GW/evGW.f90
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@ -77,14 +77,14 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,
double precision,allocatable :: eGWlin(:) double precision,allocatable :: eGWlin(:)
integer :: nBas2 ! integer :: nBas2
integer :: nC2 ! integer :: nC2
integer :: nO2 ! integer :: nO2
integer :: nV2 ! integer :: nV2
integer :: nR2 ! integer :: nR2
integer :: nS2 ! integer :: nS2
double precision,allocatable :: seHF(:),seGW(:),sERI(:,:,:,:) ! double precision,allocatable :: seHF(:),seGW(:),sERI(:,:,:,:)
! Hello world ! Hello world
@ -259,7 +259,7 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,
if(BSE) then if(BSE) then
call Bethe_Salpeter(BSE2,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int,eGW,eGW,EcBSE) call GW_phBSE(BSE2,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int,eGW,eGW,EcBSE)
if(exchange_kernel) then if(exchange_kernel) then
@ -310,7 +310,7 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,
if(ppBSE) then if(ppBSE) then
call Bethe_Salpeter_pp(TDA_W,TDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int,eHF,eGW,EcppBSE) call GW_ppBSE(TDA_W,TDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int,eHF,eGW,EcppBSE)
write(*,*) write(*,*)
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
@ -321,20 +321,20 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
write(*,*) write(*,*)
nBas2 = 2*nBas ! nBas2 = 2*nBas
nO2 = 2*nO ! nO2 = 2*nO
nV2 = 2*nV ! nV2 = 2*nV
nC2 = 2*nC ! nC2 = 2*nC
nR2 = 2*nR ! nR2 = 2*nR
nS2 = nO2*nV2 ! nS2 = nO2*nV2
!
allocate(seHF(nBas2),seGW(nBas2),sERI(nBas2,nBas2,nBas2,nBas2)) ! allocate(seHF(nBas2),seGW(nBas2),sERI(nBas2,nBas2,nBas2,nBas2))
!
call spatial_to_spin_MO_energy(nBas,eHF,nBas2,seHF) ! call spatial_to_spin_MO_energy(nBas,eHF,nBas2,seHF)
call spatial_to_spin_MO_energy(nBas,eGW,nBas2,seGW) ! call spatial_to_spin_MO_energy(nBas,eGW,nBas2,seGW)
call spatial_to_spin_ERI(nBas,ERI_MO,nBas2,sERI) ! call spatial_to_spin_ERI(nBas,ERI_MO,nBas2,sERI)
!
call Bethe_Salpeter_pp_so(TDA_W,TDA,singlet,triplet,eta,nBas2,nC2,nO2,nV2,nR2,nS2,sERI,dipole_int,seHF,seGW,EcppBSE) ! call GW_ppBSE_so(TDA_W,TDA,singlet,triplet,eta,nBas2,nC2,nO2,nV2,nR2,nS2,sERI,dipole_int,seHF,seGW,EcppBSE)
end if end if

3
src/GW/qsGW.f90
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@ -299,8 +299,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,
if(BSE) then if(BSE) then
call Bethe_Salpeter(BSE2,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int_MO, & call GW_phBSE(BSE2,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int_MO,eGW,eGW,EcBSE)
eGW,eGW,EcBSE)
if(exchange_kernel) then if(exchange_kernel) then