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qsUGW works

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This commit is contained in:
Pierre-Francois Loos 2020-10-21 12:58:37 +02:00
parent 78927741d7
commit b75798078b
6 changed files with 66 additions and 51 deletions
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GoDuck
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input/options
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@ -9,7 +9,7 @@
# GF: maxSCF thresh DIIS n_diis lin eta renorm # GF: maxSCF thresh DIIS n_diis lin eta renorm
256 0.00001 T 5 T 0.0 3 256 0.00001 T 5 T 0.0 3
# GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0 # GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0
128 0.00001 T 5 T 0.00367493 F F T F F 128 0.00001 T 5 T 0.00367493 F F F F F
# ACFDT: AC Kx XBS # ACFDT: AC Kx XBS
F F T F F T
# BSE: BSE dBSE dTDA evDyn # BSE: BSE dBSE dTDA evDyn

9
src/MBPT/print_qsGW.f90
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@ -1,4 +1,4 @@
subroutine print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,ENuc,P,T,V,J,K,F,SigC,Z,EcRPA,EqsGW) subroutine print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,ENuc,P,T,V,J,K,F,SigC,Z,EcRPA,EqsGW,dipole)
! Print one-electron energies and other stuff for qsGW ! Print one-electron energies and other stuff for qsGW
@ -14,10 +14,11 @@ subroutine print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,ENuc,P,T,V,J,K,F,SigC,Z
double precision,intent(in) :: T(nBas,nBas),V(nBas,nBas) double precision,intent(in) :: T(nBas,nBas),V(nBas,nBas)
double precision,intent(in) :: J(nBas,nBas),K(nBas,nBas),F(nBas,nBas) double precision,intent(in) :: J(nBas,nBas),K(nBas,nBas),F(nBas,nBas)
double precision,intent(in) :: Z(nBas),SigC(nBas,nBas) double precision,intent(in) :: Z(nBas),SigC(nBas,nBas)
double precision,intent(in) :: dipole(ncart)
! Local variables ! Local variables
integer :: x,HOMO,LUMO integer :: x,ixyz,HOMO,LUMO
double precision :: Gap,ET,EV,EJ,Ex,Ec double precision :: Gap,ET,EV,EJ,Ex,Ec
double precision,external :: trace_matrix double precision,external :: trace_matrix
@ -92,6 +93,10 @@ subroutine print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,ENuc,P,T,V,J,K,F,SigC,Z
write(*,'(A32,1X,F16.10)') ' Nuclear repulsion ',ENuc write(*,'(A32,1X,F16.10)') ' Nuclear repulsion ',ENuc
write(*,'(A32,1X,F16.10)') ' qsGW energy ',ENuc + EqsGW write(*,'(A32,1X,F16.10)') ' qsGW energy ',ENuc + EqsGW
write(*,'(A50)') '---------------------------------------' write(*,'(A50)') '---------------------------------------'
write(*,'(A35)') ' Dipole moment (Debye) '
write(*,'(10X,4A10)') 'X','Y','Z','Tot.'
write(*,'(10X,4F10.6)') (dipole(ixyz)*auToD,ixyz=1,ncart),norm2(dipole)*auToD
write(*,'(A50)') '-----------------------------------------'
write(*,*) write(*,*)
write(*,'(A50)') '---------------------------------------' write(*,'(A50)') '---------------------------------------'

38
src/MBPT/qsGW.f90
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@ -1,6 +1,6 @@
subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA, & subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA, &
G0W,GW0,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,S,X,T,V, & G0W,GW0,dBSE,dTDA,evDyn,singlet,triplet,eta,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,ERHF, &
Hc,ERI_AO_basis,ERI_MO_basis,dipole_int,PHF,cHF,eHF) S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
! Perform a quasiparticle self-consistent GW calculation ! Perform a quasiparticle self-consistent GW calculation
@ -28,8 +28,13 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSE
logical,intent(in) :: singlet logical,intent(in) :: singlet
logical,intent(in) :: triplet logical,intent(in) :: triplet
double precision,intent(in) :: eta double precision,intent(in) :: eta
integer,intent(in) :: nBas,nC,nO,nV,nR,nS
integer,intent(in) :: nNuc
double precision,intent(in) :: ZNuc(nNuc)
double precision,intent(in) :: rNuc(nNuc,ncart)
double precision,intent(in) :: ENuc double precision,intent(in) :: ENuc
integer,intent(in) :: nBas,nC,nO,nV,nR,nS
double precision,intent(in) :: ERHF double precision,intent(in) :: ERHF
double precision,intent(in) :: eHF(nBas) double precision,intent(in) :: eHF(nBas)
double precision,intent(in) :: cHF(nBas,nBas) double precision,intent(in) :: cHF(nBas,nBas)
@ -39,9 +44,10 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSE
double precision,intent(in) :: V(nBas,nBas) double precision,intent(in) :: V(nBas,nBas)
double precision,intent(in) :: Hc(nBas,nBas) double precision,intent(in) :: Hc(nBas,nBas)
double precision,intent(in) :: X(nBas,nBas) double precision,intent(in) :: X(nBas,nBas)
double precision,intent(in) :: ERI_AO_basis(nBas,nBas,nBas,nBas) double precision,intent(in) :: ERI_AO(nBas,nBas,nBas,nBas)
double precision,intent(inout):: ERI_MO_basis(nBas,nBas,nBas,nBas) double precision,intent(inout):: ERI_MO(nBas,nBas,nBas,nBas)
double precision,intent(in) :: dipole_int(nBas,nBas,ncart) double precision,intent(in) :: dipole_int_AO(nBas,nBas,ncart)
double precision,intent(in) :: dipole_int_MO(nBas,nBas,ncart)
! Local variables ! Local variables
@ -57,6 +63,8 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSE
double precision :: Conv double precision :: Conv
double precision :: rcond double precision :: rcond
double precision,external :: trace_matrix double precision,external :: trace_matrix
double precision :: dipole(ncart)
double precision,allocatable :: error_diis(:,:) double precision,allocatable :: error_diis(:,:)
double precision,allocatable :: F_diis(:,:) double precision,allocatable :: F_diis(:,:)
double precision,allocatable :: OmRPA(:) double precision,allocatable :: OmRPA(:)
@ -153,28 +161,28 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSE
! Buid Coulomb matrix ! Buid Coulomb matrix
call Coulomb_matrix_AO_basis(nBas,P,ERI_AO_basis,J) call Coulomb_matrix_AO_basis(nBas,P,ERI_AO,J)
! Compute exchange part of the self-energy ! Compute exchange part of the self-energy
call exchange_matrix_AO_basis(nBas,P,ERI_AO_basis,K) call exchange_matrix_AO_basis(nBas,P,ERI_AO,K)
! AO to MO transformation of two-electron integrals ! AO to MO transformation of two-electron integrals
call AOtoMO_integral_transform(1,1,1,1,nBas,c,ERI_AO_basis,ERI_MO_basis) call AOtoMO_integral_transform(1,1,1,1,nBas,c,ERI_AO,ERI_MO)
! Compute linear response ! Compute linear response
if(.not. GW0 .or. nSCF == 0) then if(.not. GW0 .or. nSCF == 0) then
call linear_response(ispin,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI_MO_basis, & call linear_response(ispin,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI_MO, &
OmRPA,rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA) OmRPA,rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
endif endif
! Compute correlation part of the self-energy ! Compute correlation part of the self-energy
call excitation_density(nBas,nC,nO,nR,nS,ERI_MO_basis,XpY_RPA,rho_RPA) call excitation_density(nBas,nC,nO,nR,nS,ERI_MO,XpY_RPA,rho_RPA)
if(G0W) then if(G0W) then
@ -226,8 +234,8 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSE
! Print results ! Print results
! call print_excitation('RPA ',ispin,nS,Omega(:,ispin)) call dipole_moment(nBas,P,nNuc,ZNuc,rNuc,dipole_int_AO,dipole)
call print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,ENuc,P,T,V,J,K,F,SigCp,Z,EcRPA,EqsGW) call print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,ENuc,P,T,V,J,K,F,SigCp,Z,EcRPA,EqsGW,dipole)
enddo enddo
!------------------------------------------------------------------------ !------------------------------------------------------------------------
@ -268,7 +276,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSE
if(BSE) then if(BSE) then
call Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO_basis,dipole_int, & call Bethe_Salpeter(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
@ -303,7 +311,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSE
end if end if
call ACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO_basis,eGW,eGW,EcAC) call ACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,eGW,eGW,EcAC)
write(*,*) write(*,*)
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'

10
src/MBPT/qsUGW.f90
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@ -1,6 +1,6 @@
subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA, & subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA, &
G0W,GW0,dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO, & G0W,GW0,dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO, &
nV,nR,nS,EUHF,S,X,T,V,Hc,ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int,dipole_int_aa, & nV,nR,nS,EUHF,S,X,T,V,Hc,ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_AO,dipole_int_aa, &
dipole_int_bb,PHF,cHF,eHF) dipole_int_bb,PHF,cHF,eHF)
! Perform a quasiparticle self-consistent GW calculation ! Perform a quasiparticle self-consistent GW calculation
@ -55,7 +55,7 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOS
double precision,intent(inout):: ERI_aaaa(nBas,nBas,nBas,nBas) double precision,intent(inout):: ERI_aaaa(nBas,nBas,nBas,nBas)
double precision,intent(inout):: ERI_aabb(nBas,nBas,nBas,nBas) double precision,intent(inout):: ERI_aabb(nBas,nBas,nBas,nBas)
double precision,intent(inout):: ERI_bbbb(nBas,nBas,nBas,nBas) double precision,intent(inout):: ERI_bbbb(nBas,nBas,nBas,nBas)
double precision,intent(in) :: dipole_int(nBas,nBas,ncart) double precision,intent(in) :: dipole_int_AO(nBas,nBas,ncart)
double precision,intent(in) :: dipole_int_aa(nBas,nBas,ncart) double precision,intent(in) :: dipole_int_aa(nBas,nBas,ncart)
double precision,intent(in) :: dipole_int_bb(nBas,nBas,ncart) double precision,intent(in) :: dipole_int_bb(nBas,nBas,ncart)
@ -224,12 +224,12 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOS
if(G0W) then if(G0W) then
call unrestricted_self_energy_correlation_diag(eta,nBas,nC,nO,nV,nR,nS_sc,eHF,OmRPA,rho_RPA,SigC) call unrestricted_self_energy_correlation(eta,nBas,nC,nO,nV,nR,nS_sc,eHF,OmRPA,rho_RPA,SigC)
call unrestricted_renormalization_factor(eta,nBas,nC,nO,nV,nR,nS_sc,eHF,OmRPA,rho_RPA,Z) call unrestricted_renormalization_factor(eta,nBas,nC,nO,nV,nR,nS_sc,eHF,OmRPA,rho_RPA,Z)
else else
call unrestricted_self_energy_correlation_diag(eta,nBas,nC,nO,nV,nR,nS_sc,eGW,OmRPA,rho_RPA,SigC) call unrestricted_self_energy_correlation(eta,nBas,nC,nO,nV,nR,nS_sc,eGW,OmRPA,rho_RPA,SigC)
call unrestricted_renormalization_factor(eta,nBas,nC,nO,nV,nR,nS_sc,eGW,OmRPA,rho_RPA,Z) call unrestricted_renormalization_factor(eta,nBas,nC,nO,nV,nR,nS_sc,eGW,OmRPA,rho_RPA,Z)
endif endif
@ -298,7 +298,7 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOS
! Print results ! Print results
call dipole_moment(nBas,P(:,:,1)+P(:,:,2),nNuc,ZNuc,rNuc,dipole_int,dipole) call dipole_moment(nBas,P(:,:,1)+P(:,:,2),nNuc,ZNuc,rNuc,dipole_int_AO,dipole)
call print_qsUGW(nBas,nO,S,nSCF,Conv,thresh,eGW,c,P,T,V,J,K,ENuc,EHF,SigC,Z,EcRPA,dipole) call print_qsUGW(nBas,nO,S,nSCF,Conv,thresh,eGW,c,P,T,V,J,K,ENuc,EHF,SigC,Z,EcRPA,dipole)
enddo enddo

50
src/QuAcK/QuAcK.f90
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@ -58,7 +58,8 @@ program QuAcK
double precision,allocatable :: V(:,:) double precision,allocatable :: V(:,:)
double precision,allocatable :: Hc(:,:) double precision,allocatable :: Hc(:,:)
double precision,allocatable :: X(:,:) double precision,allocatable :: X(:,:)
double precision,allocatable :: dipole_int(:,:,:) double precision,allocatable :: dipole_int_AO(:,:,:)
double precision,allocatable :: dipole_int_MO(:,:,:)
double precision,allocatable :: dipole_int_aa(:,:,:) double precision,allocatable :: dipole_int_aa(:,:,:)
double precision,allocatable :: dipole_int_bb(:,:,:) double precision,allocatable :: dipole_int_bb(:,:,:)
double precision,allocatable :: ERI_AO(:,:,:,:) double precision,allocatable :: ERI_AO(:,:,:,:)
@ -234,7 +235,7 @@ program QuAcK
allocate(cHF(nBas,nBas,nspin),eHF(nBas,nspin),eG0W0(nBas,nspin),eG0T0(nBas,nspin),PHF(nBas,nBas,nspin), & allocate(cHF(nBas,nBas,nspin),eHF(nBas,nspin),eG0W0(nBas,nspin),eG0T0(nBas,nspin),PHF(nBas,nBas,nspin), &
S(nBas,nBas),T(nBas,nBas),V(nBas,nBas),Hc(nBas,nBas),X(nBas,nBas),ERI_AO(nBas,nBas,nBas,nBas), & S(nBas,nBas),T(nBas,nBas),V(nBas,nBas),Hc(nBas,nBas),X(nBas,nBas),ERI_AO(nBas,nBas,nBas,nBas), &
dipole_int(nBas,nBas,ncart)) dipole_int_AO(nBas,nBas,ncart),dipole_int_MO(nBas,nBas,ncart))
! Read integrals ! Read integrals
@ -247,7 +248,7 @@ program QuAcK
else else
call read_integrals(nBas,S,T,V,Hc,ERI_AO) call read_integrals(nBas,S,T,V,Hc,ERI_AO)
call read_dipole_integrals(nBas,dipole_int) call read_dipole_integrals(nBas,dipole_int_AO)
end if end if
@ -278,7 +279,7 @@ program QuAcK
call cpu_time(start_HF) call cpu_time(start_HF)
call RHF(maxSCF_HF,thresh_HF,n_diis_HF,guess_type,nNuc,ZNuc,rNuc,ENuc, & call RHF(maxSCF_HF,thresh_HF,n_diis_HF,guess_type,nNuc,ZNuc,rNuc,ENuc, &
nBas,nO,S,T,V,Hc,ERI_AO,dipole_int,X,ERHF,eHF,cHF,PHF) nBas,nO,S,T,V,Hc,ERI_AO,dipole_int_AO,X,ERHF,eHF,cHF,PHF)
call cpu_time(end_HF) call cpu_time(end_HF)
t_HF = end_HF - start_HF t_HF = end_HF - start_HF
@ -298,7 +299,7 @@ program QuAcK
call cpu_time(start_HF) call cpu_time(start_HF)
call UHF(maxSCF_HF,thresh_HF,n_diis_HF,guess_type,nNuc,ZNuc,rNuc,ENuc, & call UHF(maxSCF_HF,thresh_HF,n_diis_HF,guess_type,nNuc,ZNuc,rNuc,ENuc, &
nBas,nO,S,T,V,Hc,ERI_AO,dipole_int,X,EUHF,eHF,cHF,PHF) nBas,nO,S,T,V,Hc,ERI_AO,dipole_int_AO,X,EUHF,eHF,cHF,PHF)
call cpu_time(end_HF) call cpu_time(end_HF)
t_HF = end_HF - start_HF t_HF = end_HF - start_HF
@ -316,7 +317,7 @@ program QuAcK
call cpu_time(start_KS) call cpu_time(start_KS)
call eDFT(maxSCF_HF,thresh_HF,n_diis_HF,guess_type,nNuc,ZNuc,rNuc,ENuc,nBas,nEl,nC, & call eDFT(maxSCF_HF,thresh_HF,n_diis_HF,guess_type,nNuc,ZNuc,rNuc,ENuc,nBas,nEl,nC, &
nO,nV,nR,nShell,TotAngMomShell,CenterShell,KShell,DShell,ExpShell, & nO,nV,nR,nShell,TotAngMomShell,CenterShell,KShell,DShell,ExpShell, &
max_ang_mom,min_exponent,max_exponent,S,T,V,Hc,X,ERI_AO,dipole_int) max_ang_mom,min_exponent,max_exponent,S,T,V,Hc,X,ERI_AO,dipole_int_AO)
call cpu_time(end_KS) call cpu_time(end_KS)
@ -367,8 +368,8 @@ program QuAcK
! Read and transform dipole-related integrals ! Read and transform dipole-related integrals
allocate(dipole_int_aa(nBas,nBas,ncart),dipole_int_bb(nBas,nBas,ncart)) allocate(dipole_int_aa(nBas,nBas,ncart),dipole_int_bb(nBas,nBas,ncart))
dipole_int_aa(:,:,:) = dipole_int(:,:,:) dipole_int_aa(:,:,:) = dipole_int_AO(:,:,:)
dipole_int_bb(:,:,:) = dipole_int(:,:,:) dipole_int_bb(:,:,:) = dipole_int_AO(:,:,:)
do ixyz=1,ncart do ixyz=1,ncart
call AOtoMO_transform(nBas,cHF(:,:,1),dipole_int_aa(:,:,ixyz)) call AOtoMO_transform(nBas,cHF(:,:,1),dipole_int_aa(:,:,ixyz))
call AOtoMO_transform(nBas,cHF(:,:,2),dipole_int_bb(:,:,ixyz)) call AOtoMO_transform(nBas,cHF(:,:,2),dipole_int_bb(:,:,ixyz))
@ -410,8 +411,9 @@ program QuAcK
! Read and transform dipole-related integrals ! Read and transform dipole-related integrals
dipole_int_MO(:,:,:) = dipole_int_AO(:,:,:)
do ixyz=1,ncart do ixyz=1,ncart
call AOtoMO_transform(nBas,cHF,dipole_int(:,:,ixyz)) call AOtoMO_transform(nBas,cHF,dipole_int_MO(:,:,ixyz))
end do end do
! 4-index transform ! 4-index transform
@ -627,7 +629,7 @@ program QuAcK
else else
call CIS(singlet,triplet,doCIS_D,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int,eHF) call CIS(singlet,triplet,doCIS_D,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int_MO,eHF)
end if end if
call cpu_time(end_CIS) call cpu_time(end_CIS)
@ -684,7 +686,7 @@ program QuAcK
else else
call RPA(TDA,doACFDT,exchange_kernel,singlet,triplet,0d0,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int,eHF) call RPA(TDA,doACFDT,exchange_kernel,singlet,triplet,0d0,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int_MO,eHF)
end if end if
call cpu_time(end_RPA) call cpu_time(end_RPA)
@ -709,7 +711,7 @@ program QuAcK
else else
call RPAx(TDA,doACFDT,exchange_kernel,singlet,triplet,0d0,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int,eHF) call RPAx(TDA,doACFDT,exchange_kernel,singlet,triplet,0d0,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int_MO,eHF)
end if end if
call cpu_time(end_RPAx) call cpu_time(end_RPAx)
@ -761,7 +763,7 @@ program QuAcK
call cpu_time(start_GF2) call cpu_time(start_GF2)
call G0F2(BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,linGF, & call G0F2(BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,linGF, &
eta_GF,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int,eHF) eta_GF,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int_MO,eHF)
call cpu_time(end_GF2) call cpu_time(end_GF2)
t_GF2 = end_GF2 - start_GF2 t_GF2 = end_GF2 - start_GF2
@ -779,7 +781,7 @@ program QuAcK
call cpu_time(start_GF2) call cpu_time(start_GF2)
call evGF2(BSE,TDA,dBSE,dTDA,evDyn,maxSCF_GF,thresh_GF,n_diis_GF, & call evGF2(BSE,TDA,dBSE,dTDA,evDyn,maxSCF_GF,thresh_GF,n_diis_GF, &
singlet,triplet,linGF,eta_GF,nBas,nC,nO,nV,nR,nS,ENuc,ERHF, & singlet,triplet,linGF,eta_GF,nBas,nC,nO,nV,nR,nS,ENuc,ERHF, &
ERI_MO,dipole_int,eHF) ERI_MO,dipole_int_MO,eHF)
call cpu_time(end_GF2) call cpu_time(end_GF2)
t_GF2 = end_GF2 - start_GF2 t_GF2 = end_GF2 - start_GF2
@ -837,7 +839,7 @@ program QuAcK
else else
call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet, & call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet, &
linGW,eta_GW,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int,eHF,eG0W0) linGW,eta_GW,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int_MO,eHF,eG0W0)
end if end if
@ -867,7 +869,7 @@ program QuAcK
call evGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX, & call evGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX, &
BSE,TDA_W,TDA,G0W,GW0,dBSE,dTDA,evDyn,singlet,triplet,eta_GW, & BSE,TDA_W,TDA,G0W,GW0,dBSE,dTDA,evDyn,singlet,triplet,eta_GW, &
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int,eHF,eG0W0) nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int_MO,eHF,eG0W0)
end if end if
call cpu_time(end_evGW) call cpu_time(end_evGW)
@ -889,14 +891,14 @@ program QuAcK
call qsUGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA, & call qsUGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA, &
G0W,GW0,dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta_GW,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO, & G0W,GW0,dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta_GW,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO, &
nV,nR,nS,EUHF,S,X,T,V,Hc,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int,dipole_int_aa, & nV,nR,nS,EUHF,S,X,T,V,Hc,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_AO, &
dipole_int_bb,PHF,cHF,eHF) dipole_int_aa,dipole_int_bb,PHF,cHF,eHF)
else else
call qsGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX, & call qsGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX, &
BSE,TDA_W,TDA,G0W,GW0,dBSE,dTDA,evDyn,singlet,triplet,eta_GW, & BSE,TDA_W,TDA,G0W,GW0,dBSE,dTDA,evDyn,singlet,triplet,eta_GW,nNuc,ZNuc,rNuc,ENuc, &
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int,PHF,cHF,eHF) nBas,nC,nO,nV,nR,nS,ERHF,S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
end if end if
@ -919,7 +921,7 @@ program QuAcK
call cpu_time(start_G0T0) call cpu_time(start_G0T0)
call G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA, & call G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA, &
dBSE,dTDA,evDyn,singlet,triplet,linGW,eta_GW, & dBSE,dTDA,evDyn,singlet,triplet,linGW,eta_GW, &
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int,eHF,eG0T0) nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int_MO,eHF,eG0T0)
call cpu_time(end_G0T0) call cpu_time(end_G0T0)
t_G0T0 = end_G0T0 - start_G0T0 t_G0T0 = end_G0T0 - start_G0T0
@ -937,7 +939,7 @@ program QuAcK
call cpu_time(start_evGT) call cpu_time(start_evGT)
call evGT(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS, & call evGT(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS, &
BSE,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta_GW, & BSE,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta_GW, &
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int,eHF,eG0T0) nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int_MO,eHF,eG0T0)
call cpu_time(end_evGT) call cpu_time(end_evGT)
t_evGT = end_evGT - start_evGT t_evGT = end_evGT - start_evGT
@ -1050,7 +1052,7 @@ program QuAcK
call cpu_time(start_G0W0) call cpu_time(start_G0W0)
call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA, & call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA, &
dBSE,dTDA,evDyn,singlet,triplet,linGW,eta_GW, & dBSE,dTDA,evDyn,singlet,triplet,linGW,eta_GW, &
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_ERF_MO,dipole_int,eHF,eG0W0) nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_ERF_MO,dipole_int_MO,eHF,eG0W0)
call cpu_time(end_G0W0) call cpu_time(end_G0W0)
t_G0W0 = end_G0W0 - start_G0W0 t_G0W0 = end_G0W0 - start_G0W0
@ -1064,7 +1066,7 @@ program QuAcK
call cpu_time(start_G0T0) call cpu_time(start_G0T0)
call G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,evDyn, & call G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,evDyn, &
singlet,triplet,linGW,eta_GW, & singlet,triplet,linGW,eta_GW, &
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_ERF_MO,dipole_int,eHF,eG0T0) nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_ERF_MO,dipole_int_MO,eHF,eG0T0)
call cpu_time(end_G0T0) call cpu_time(end_G0T0)
t_G0T0 = end_G0T0 - start_G0T0 t_G0T0 = end_G0T0 - start_G0T0