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module GF

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This commit is contained in:
Pierre-Francois Loos 2023-07-23 11:58:18 +02:00
parent ed08450661
commit aa1d3c90bc
4 changed files with 216 additions and 158 deletions
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181
src/GF/GF.f90 Normal file
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@ -0,0 +1,181 @@
subroutine GF(doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3,unrestricted,renorm,maxSCF,thresh,max_diis, &
dophBSE,TDA,dBSE,dTDA,singlet,triplet,spin_conserved,spin_flip,linearize,eta,regularize, &
nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI,ERI_aaaa,ERI_aabb,ERI_bbbb, &
dipole_int_AO,dipole_int,dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF)
! Green's function module
implicit none
include 'parameters.h'
! Input variables
logical :: doG0F2
logical :: doevGF2
logical :: doqsGF2
logical :: doG0F3
logical :: doevGF3
logical :: unrestricted
integer :: renorm
integer,intent(in) :: maxSCF
integer,intent(in) :: max_diis
double precision,intent(in) :: thresh
logical,intent(in) :: dophBSE
logical,intent(in) :: TDA
logical,intent(in) :: dBSE
logical,intent(in) :: dTDA
logical,intent(in) :: singlet
logical,intent(in) :: triplet
logical,intent(in) :: spin_conserved
logical,intent(in) :: spin_flip
logical,intent(in) :: linearize
double precision,intent(in) :: eta
logical,intent(in) :: regularize
integer,intent(in) :: nNuc
double precision,intent(in) :: ZNuc(nNuc)
double precision,intent(in) :: rNuc(nNuc,ncart)
double precision,intent(in) :: ENuc
integer,intent(in) :: nBas
integer,intent(in) :: nC(nspin)
integer,intent(in) :: nO(nspin)
integer,intent(in) :: nV(nspin)
integer,intent(in) :: nR(nspin)
integer,intent(in) :: nS(nspin)
double precision,intent(in) :: EHF
double precision,intent(in) :: epsHF(nBas,nspin)
double precision,intent(in) :: cHF(nBas,nBas,nspin)
double precision,intent(in) :: PHF(nBas,nBas,nspin)
double precision,intent(in) :: S(nBas,nBas)
double precision,intent(in) :: T(nBas,nBas)
double precision,intent(in) :: V(nBas,nBas)
double precision,intent(in) :: Hc(nBas,nBas)
double precision,intent(in) :: X(nBas,nBas)
double precision,intent(in) :: ERI_AO(nBas,nBas,nBas,nBas)
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
double precision,intent(in) :: ERI_aaaa(nBas,nBas,nBas,nBas)
double precision,intent(in) :: ERI_aabb(nBas,nBas,nBas,nBas)
double precision,intent(in) :: ERI_bbbb(nBas,nBas,nBas,nBas)
double precision,intent(in) :: dipole_int_AO(nBas,nBas,ncart)
double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
double precision,intent(in) :: dipole_int_aa(nBas,nBas,ncart)
double precision,intent(in) :: dipole_int_bb(nBas,nBas,ncart)
! Local variables
double precision :: start_GF ,end_GF ,t_GF
!------------------------------------------------------------------------
! Compute G0F2 electronic binding energies
!------------------------------------------------------------------------
if(doG0F2) then
call cpu_time(start_GF)
if(unrestricted) then
call UG0F2(dophBSE,TDA,dBSE,dTDA,spin_conserved,spin_flip,linearize,eta,regularize, &
nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_aaaa,ERI_aabb,ERI_bbbb, &
dipole_int_aa,dipole_int_bb,epsHF)
else
call G0F2(dophBSE,TDA,dBSE,dTDA,singlet,triplet,linearize,eta,regularize, &
nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI,dipole_int,epsHF)
end if
call cpu_time(end_GF)
t_GF = end_GF - start_GF
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for GF2 = ',t_GF,' seconds'
write(*,*)
end if
!------------------------------------------------------------------------
! Compute evGF2 electronic binding energies
!------------------------------------------------------------------------
if(doevGF2) then
call cpu_time(start_GF)
if(unrestricted) then
call evUGF2(maxSCF,thresh,max_diis,dophBSE,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_aaaa,ERI_aabb,ERI_bbbb, &
dipole_int_aa,dipole_int_bb,cHF,epsHF)
else
call evGF2(dophBSE,TDA,dBSE,dTDA,maxSCF,thresh,max_diis, &
singlet,triplet,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF, &
ERI,dipole_int,epsHF)
end if
call cpu_time(end_GF)
t_GF = end_GF - start_GF
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for GF2 = ',t_GF,' seconds'
write(*,*)
end if
!------------------------------------------------------------------------
! Perform qsGF2 calculation
!------------------------------------------------------------------------
if(doqsGF2) then
call cpu_time(start_GF)
if(unrestricted) then
call qsUGF2(maxSCF,thresh,max_diis,dophBSE,TDA,dBSE,dTDA,spin_conserved,spin_flip,eta,regularize, &
nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO, &
ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_AO,dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF)
else
call qsGF2(maxSCF,thresh,max_diis,dophBSE,TDA,dBSE,dTDA,singlet,triplet,eta,regularize,nNuc,ZNuc,rNuc,ENuc, &
nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI,dipole_int_AO,dipole_int,PHF,cHF,epsHF)
end if
call cpu_time(end_GF)
t_GF = end_GF - start_GF
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for qsGF2 = ',t_GF,' seconds'
write(*,*)
end if
!------------------------------------------------------------------------
! Compute G0F3 electronic binding energies
!------------------------------------------------------------------------
if(doG0F3) then
call cpu_time(start_GF)
if(unrestricted) then
print*,'Unrestricted version of G0F3 not yet implemented! Sorry.'
else
call G0F3(renorm,nBas,nC,nO,nV,nR,ERI,epsHF)
end if
call cpu_time(end_GF)
t_GF = end_GF - start_GF
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for GF3 = ',t_GF,' seconds'
write(*,*)
end if
!------------------------------------------------------------------------
! Compute evGF3 electronic binding energies
!------------------------------------------------------------------------
if(doevGF3) then
call cpu_time(start_GF)
if(unrestricted) then
print*,'Unrestricted version of evGF3 not yet implemented! Sorry.'
else
call evGF3(maxSCF,thresh,max_diis,renorm,nBas,nC,nO,nV,nR,ERI,epsHF)
end if
call cpu_time(end_GF)
t_GF = end_GF - start_GF
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for GF3 = ',t_GF,' seconds'
write(*,*)
end if
end subroutine

4
src/GF/UG0F2.f90
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@ -1,5 +1,5 @@
subroutine UG0F2(BSE,TDA,dBSE,dTDA,spin_conserved,spin_flip,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EUHF, & subroutine UG0F2(BSE,TDA,dBSE,dTDA,spin_conserved,spin_flip,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EUHF, &
S,ERI,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,eHF) ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,eHF)
! Perform unrestricted G0W0 calculation ! Perform unrestricted G0W0 calculation
@ -27,8 +27,6 @@ subroutine UG0F2(BSE,TDA,dBSE,dTDA,spin_conserved,spin_flip,linearize,eta,regula
integer,intent(in) :: nS(nspin) integer,intent(in) :: nS(nspin)
double precision,intent(in) :: ENuc double precision,intent(in) :: ENuc
double precision,intent(in) :: EUHF double precision,intent(in) :: EUHF
double precision,intent(in) :: S(nBas,nBas)
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
double precision,intent(in) :: ERI_aaaa(nBas,nBas,nBas,nBas) double precision,intent(in) :: ERI_aaaa(nBas,nBas,nBas,nBas)
double precision,intent(in) :: ERI_aabb(nBas,nBas,nBas,nBas) double precision,intent(in) :: ERI_aabb(nBas,nBas,nBas,nBas)
double precision,intent(in) :: ERI_bbbb(nBas,nBas,nBas,nBas) double precision,intent(in) :: ERI_bbbb(nBas,nBas,nBas,nBas)

4
src/GF/evUGF2.f90
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@ -1,5 +1,5 @@
subroutine evUGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,spin_conserved,spin_flip, & subroutine evUGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EUHF,S,ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb, & eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EUHF,ERI_aaaa,ERI_aabb,ERI_bbbb, &
dipole_int_aa,dipole_int_bb,cHF,eHF) dipole_int_aa,dipole_int_bb,cHF,eHF)
! Perform self-consistent eigenvalue-only GW calculation ! Perform self-consistent eigenvalue-only GW calculation
@ -32,8 +32,6 @@ subroutine evUGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,spin_conserved,spin_f
double precision,intent(in) :: eHF(nBas,nspin) double precision,intent(in) :: eHF(nBas,nspin)
double precision,intent(in) :: cHF(nBas,nBas,nspin) double precision,intent(in) :: cHF(nBas,nBas,nspin)
double precision,intent(in) :: S(nBas,nBas)
double precision,intent(in) :: ERI_AO(nBas,nBas,nBas,nBas)
double precision,intent(in) :: ERI_aaaa(nBas,nBas,nBas,nBas) double precision,intent(in) :: ERI_aaaa(nBas,nBas,nBas,nBas)
double precision,intent(in) :: ERI_aabb(nBas,nBas,nBas,nBas) double precision,intent(in) :: ERI_aabb(nBas,nBas,nBas,nBas)
double precision,intent(in) :: ERI_bbbb(nBas,nBas,nBas,nBas) double precision,intent(in) :: ERI_bbbb(nBas,nBas,nBas,nBas)

185
src/QuAcK/QuAcK.f90
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@ -12,7 +12,7 @@ program QuAcK
logical :: dodrCCD,dorCCD,docrCCD,dolCCD logical :: dodrCCD,dorCCD,docrCCD,dolCCD
logical :: doCI,doCIS,doCIS_D,doCID,doCISD,doFCI logical :: doCI,doCIS,doCIS_D,doCID,doCISD,doFCI
logical :: doRPA,dophRPA,dophRPAx,docrRPA,doppRPA logical :: doRPA,dophRPA,dophRPAx,docrRPA,doppRPA
logical :: doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3 logical :: doGF,doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3
logical :: doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW logical :: doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW
logical :: doG0T0pp,doevGTpp,doqsGTpp logical :: doG0T0pp,doevGTpp,doqsGTpp
logical :: doG0T0eh,doevGTeh,doqsGTeh logical :: doG0T0eh,doevGTeh,doqsGTeh
@ -67,13 +67,13 @@ program QuAcK
double precision :: start_GT ,end_GT ,t_GT double precision :: start_GT ,end_GT ,t_GT
double precision :: start_MP ,end_MP ,t_MP double precision :: start_MP ,end_MP ,t_MP
integer :: maxSCF_HF,n_diis_HF integer :: maxSCF_HF,max_diis_HF
double precision :: thresh_HF,level_shift double precision :: thresh_HF,level_shift
logical :: DIIS_HF,guess_type,ortho_type,mix logical :: DIIS_HF,guess_type,ortho_type,mix
logical :: regMP logical :: regMP
integer :: maxSCF_CC,n_diis_CC integer :: maxSCF_CC,max_diis_CC
double precision :: thresh_CC double precision :: thresh_CC
logical :: DIIS_CC logical :: DIIS_CC
@ -83,17 +83,17 @@ program QuAcK
logical :: spin_flip logical :: spin_flip
logical :: TDA logical :: TDA
integer :: maxSCF_GF,n_diis_GF,renormGF integer :: maxSCF_GF,max_diis_GF,renormGF
double precision :: thresh_GF double precision :: thresh_GF
logical :: DIIS_GF,linGF,regGF logical :: DIIS_GF,linGF,regGF
double precision :: eta_GF double precision :: eta_GF
integer :: maxSCF_GW,n_diis_GW integer :: maxSCF_GW,max_diis_GW
double precision :: thresh_GW double precision :: thresh_GW
logical :: DIIS_GW,TDA_W,linGW,regGW logical :: DIIS_GW,TDA_W,linGW,regGW
double precision :: eta_GW double precision :: eta_GW
integer :: maxSCF_GT,n_diis_GT integer :: maxSCF_GT,max_diis_GT
double precision :: thresh_GT double precision :: thresh_GT
logical :: DIIS_GT,TDA_T,linGT,regGT logical :: DIIS_GT,TDA_T,linGT,regGT
double precision :: eta_GT double precision :: eta_GT
@ -134,13 +134,13 @@ program QuAcK
! Read options for methods ! Read options for methods
call read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_type,mix,level_shift,dostab, & call read_options(maxSCF_HF,thresh_HF,DIIS_HF,max_diis_HF,guess_type,ortho_type,mix,level_shift,dostab, &
regMP, & regMP, &
maxSCF_CC,thresh_CC,DIIS_CC,n_diis_CC, & maxSCF_CC,thresh_CC,DIIS_CC,max_diis_CC, &
TDA,singlet,triplet,spin_conserved,spin_flip, & TDA,singlet,triplet,spin_conserved,spin_flip, &
maxSCF_GF,thresh_GF,DIIS_GF,n_diis_GF,linGF,eta_GF,renormGF,regGF, & maxSCF_GF,thresh_GF,DIIS_GF,max_diis_GF,linGF,eta_GF,renormGF,regGF, &
maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW,linGW,eta_GW,regGW,TDA_W, & maxSCF_GW,thresh_GW,DIIS_GW,max_diis_GW,linGW,eta_GW,regGW,TDA_W, &
maxSCF_GT,thresh_GT,DIIS_GT,n_diis_GT,linGT,eta_GT,regGT,TDA_T, & maxSCF_GT,thresh_GT,DIIS_GT,max_diis_GT,linGT,eta_GT,regGT,TDA_T, &
doACFDT,exchange_kernel,doXBS, & doACFDT,exchange_kernel,doXBS, &
dophBSE,dophBSE2,doppBSE,dBSE,dTDA) dophBSE,dophBSE2,doppBSE,dBSE,dTDA)
@ -209,7 +209,7 @@ program QuAcK
if(doHF) then if(doHF) then
call wall_time(start_HF) call wall_time(start_HF)
call HF(doRHF,doUHF,doRMOM,doUMOM,unrestricted,maxSCF_HF,thresh_HF,n_diis_HF, & call HF(doRHF,doUHF,doRMOM,doUMOM,unrestricted,maxSCF_HF,thresh_HF,max_diis_HF, &
guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc,nBas,nO,S,T,V,Hc,F_AO, & guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc,nBas,nO,S,T,V,Hc,F_AO, &
ERI_AO,dipole_int_AO,X,EHF,epsHF,cHF,PHF) ERI_AO,dipole_int_AO,X,EHF,epsHF,cHF,PHF)
call wall_time(end_HF) call wall_time(end_HF)
@ -233,7 +233,7 @@ program QuAcK
write(*,*) write(*,*)
write(*,*) 'KS module has been disabled for now! Sorry.' write(*,*) 'KS module has been disabled for now! Sorry.'
write(*,*) write(*,*)
! call eDFT(maxSCF_HF,thresh_HF,n_diis_HF,guess_type,mix,level_shift,nNuc,ZNuc,rNuc,ENuc,nBas,nEl,nC, & ! call eDFT(maxSCF_HF,thresh_HF,max_diis_HF,guess_type,mix,level_shift,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_AO,EHF,epsHF,cHF,PHF,Vxc) ! max_ang_mom,min_exponent,max_exponent,S,T,V,Hc,X,ERI_AO,dipole_int_AO,EHF,epsHF,cHF,PHF,Vxc)
call cpu_time(end_KS) call cpu_time(end_KS)
@ -376,7 +376,7 @@ program QuAcK
call cpu_time(start_CC) call cpu_time(start_CC)
call CC(doCCD,dopCCD,doDCD,doCCSD,doCCSDT,dodrCCD,dorCCD,docrCCD,dolCCD, & call CC(doCCD,dopCCD,doDCD,doCCSD,doCCSDT,dodrCCD,dorCCD,docrCCD,dolCCD, &
maxSCF_CC,thresh_CC,n_diis_CC,nBas,nC,nO,nV,nR,ERI_MO,ENuc,EHF,epsHF) maxSCF_CC,thresh_CC,max_diis_CC,nBas,nC,nO,nV,nR,ERI_MO,ENuc,EHF,epsHF)
call cpu_time(end_CC) call cpu_time(end_CC)
t_CC = end_CC - start_CC t_CC = end_CC - start_CC
@ -427,26 +427,18 @@ program QuAcK
end if end if
!------------------------------------------------------------------------ !------------------------------------------------------------------------
! Compute G0F2 electronic binding energies ! Green's function module
!------------------------------------------------------------------------ !------------------------------------------------------------------------
if(doG0F2) then doGF = doG0F2 .or. doevGF2 .or. doqsGF2 .or. doG0F3 .or. doevGF3
if(doGF) then
call cpu_time(start_GF) call cpu_time(start_GF)
call GF(doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3,unrestricted,renormGF,maxSCF_GF,thresh_GF,max_diis_GF, &
if(unrestricted) then dophBSE,TDA,dBSE,dTDA,singlet,triplet,spin_conserved,spin_flip,linGF,eta_GF,regGF, &
nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI_MO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb, &
call UG0F2(dophBSE,TDA,dBSE,dTDA,spin_conserved,spin_flip,linGF,eta_GF,regGF, & dipole_int_AO,dipole_int_MO,dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF)
nBas,nC,nO,nV,nR,nS,ENuc,EHF,S,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb, &
dipole_int_aa,dipole_int_bb,epsHF)
else
call G0F2(dophBSE,TDA,dBSE,dTDA,singlet,triplet,linGF,eta_GF,regGF, &
nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_MO,dipole_int_MO,epsHF)
end if
call cpu_time(end_GF) call cpu_time(end_GF)
t_GF = end_GF - start_GF t_GF = end_GF - start_GF
@ -455,117 +447,6 @@ program QuAcK
end if end if
!------------------------------------------------------------------------
! Compute evGF2 electronic binding energies
!------------------------------------------------------------------------
if(doevGF2) then
call cpu_time(start_GF)
if(unrestricted) then
call evUGF2(maxSCF_GF,thresh_GF,n_diis_GF,dophBSE,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
eta_GF,regGF,nBas,nC,nO,nV,nR,nS,ENuc,EHF,S,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb, &
dipole_int_aa,dipole_int_bb,cHF,epsHF)
else
call evGF2(dophBSE,TDA,dBSE,dTDA,maxSCF_GF,thresh_GF,n_diis_GF, &
singlet,triplet,linGF,eta_GF,regGF,nBas,nC,nO,nV,nR,nS,ENuc,EHF, &
ERI_MO,dipole_int_MO,epsHF)
end if
call cpu_time(end_GF)
t_GF = end_GF - start_GF
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for GF2 = ',t_GF,' seconds'
write(*,*)
end if
!------------------------------------------------------------------------
! Perform qsGF2 calculation
!------------------------------------------------------------------------
if(doqsGF2) then
call cpu_time(start_GF)
if(unrestricted) then
call qsUGF2(maxSCF_GF,thresh_GF,n_diis_GF,dophBSE,TDA,dBSE,dTDA,spin_conserved,spin_flip,eta_GF,regGF, &
nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO, &
ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_AO,dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF)
else
call qsGF2(maxSCF_GF,thresh_GF,n_diis_GF,dophBSE,TDA,dBSE,dTDA,singlet,triplet,eta_GF,regGF,nNuc,ZNuc,rNuc,ENuc, &
nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,epsHF)
end if
call cpu_time(end_GF)
t_GF = end_GF - start_GF
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for qsGF2 = ',t_GF,' seconds'
write(*,*)
end if
!------------------------------------------------------------------------
! Compute G0F3 electronic binding energies
!------------------------------------------------------------------------
if(doG0F3) then
call cpu_time(start_GF)
if(unrestricted) then
print*,'!!! G0F3 NYI at the unrestricted level !!!'
else
call G0F3(renormGF,nBas,nC,nO,nV,nR,ERI_MO,epsHF)
end if
call cpu_time(end_GF)
t_GF = end_GF - start_GF
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for GF3 = ',t_GF,' seconds'
write(*,*)
end if
!------------------------------------------------------------------------
! Compute evGF3 electronic binding energies
!------------------------------------------------------------------------
if(doevGF3) then
call cpu_time(start_GF)
if(unrestricted) then
print*,'!!! evGF3 NYI at the unrestricted level !!!'
else
call evGF3(maxSCF_GF,thresh_GF,n_diis_GF,renormGF,nBas,nC,nO,nV,nR,ERI_MO,epsHF)
end if
call cpu_time(end_GF)
t_GF = end_GF - start_GF
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for GF3 = ',t_GF,' seconds'
write(*,*)
end if
!------------------------------------------------------------------------ !------------------------------------------------------------------------
! Perform G0W0 calculatiom ! Perform G0W0 calculatiom
!------------------------------------------------------------------------ !------------------------------------------------------------------------
@ -601,14 +482,14 @@ program QuAcK
call cpu_time(start_GW) call cpu_time(start_GW)
if(unrestricted) then if(unrestricted) then
call evUGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA, & call evUGW(maxSCF_GW,thresh_GW,max_diis_GW,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA, &
dBSE,dTDA,spin_conserved,spin_flip,eta_GW,regGW,nBas,nC,nO,nV,nR,nS,ENuc, & dBSE,dTDA,spin_conserved,spin_flip,eta_GW,regGW,nBas,nC,nO,nV,nR,nS,ENuc, &
EHF,S,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_aa,dipole_int_bb, & EHF,S,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_aa,dipole_int_bb, &
PHF,cHF,epsHF) PHF,cHF,epsHF)
else else
call evGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS, & call evGW(maxSCF_GW,thresh_GW,max_diis_GW,doACFDT,exchange_kernel,doXBS, &
dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE,singlet,triplet,linGW,eta_GW,regGW, & dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE,singlet,triplet,linGW,eta_GW,regGW, &
nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,epsHF) nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,epsHF)
end if end if
@ -630,14 +511,14 @@ program QuAcK
if(unrestricted) then if(unrestricted) then
call qsUGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA, & call qsUGW(maxSCF_GW,thresh_GW,max_diis_GW,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA, &
dBSE,dTDA,spin_conserved,spin_flip,eta_GW,regGW,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO, & dBSE,dTDA,spin_conserved,spin_flip,eta_GW,regGW,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO, &
nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_AO, & nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_AO, &
dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF) dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF)
else else
call qsGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS, & call qsGW(maxSCF_GW,thresh_GW,max_diis_GW,doACFDT,exchange_kernel,doXBS, &
dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE,singlet,triplet,eta_GW,regGW,nNuc,ZNuc,rNuc,ENuc, & dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE,singlet,triplet,eta_GW,regGW,nNuc,ZNuc,rNuc,ENuc, &
nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,epsHF) nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,epsHF)
@ -665,7 +546,7 @@ program QuAcK
else else
call SRG_qsGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA, & call SRG_qsGW(maxSCF_GW,thresh_GW,max_diis_GW,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA, &
singlet,triplet,eta_GW,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI_MO, & singlet,triplet,eta_GW,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI_MO, &
dipole_int_AO,dipole_int_MO,PHF,cHF,epsHF) dipole_int_AO,dipole_int_MO,PHF,cHF,epsHF)
@ -751,7 +632,7 @@ program QuAcK
if(unrestricted) then if(unrestricted) then
call evUGTpp(maxSCF_GT,thresh_GT,n_diis_GT,doACFDT,exchange_kernel,doXBS, & call evUGTpp(maxSCF_GT,thresh_GT,max_diis_GT,doACFDT,exchange_kernel,doXBS, &
dophBSE,TDA_T,TDA,dBSE,dTDA,spin_conserved,spin_flip,& dophBSE,TDA_T,TDA,dBSE,dTDA,spin_conserved,spin_flip,&
eta_GT,regGT,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_AO, & eta_GT,regGT,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_AO, &
ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_aa, & ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_aa, &
@ -759,7 +640,7 @@ program QuAcK
else else
call evGTpp(maxSCF_GT,thresh_GT,n_diis_GT,doACFDT,exchange_kernel,doXBS, & call evGTpp(maxSCF_GT,thresh_GT,max_diis_GT,doACFDT,exchange_kernel,doXBS, &
dophBSE,TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta_GT,regGT, & dophBSE,TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta_GT,regGT, &
nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_AO,ERI_MO,dipole_int_MO, & nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_AO,ERI_MO,dipole_int_MO, &
PHF,cHF,epsHF) PHF,cHF,epsHF)
@ -784,13 +665,13 @@ program QuAcK
if(unrestricted) then if(unrestricted) then
call qsUGTpp(maxSCF_GT,thresh_GT,n_diis_GT,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T, & call qsUGTpp(maxSCF_GT,thresh_GT,max_diis_GT,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T, &
TDA,dBSE,dTDA,spin_conserved,spin_flip,eta_GT,regGT,nBas,nC,nO,nV,& TDA,dBSE,dTDA,spin_conserved,spin_flip,eta_GT,regGT,nBas,nC,nO,nV,&
nR,nS,nNuc,ZNuc,rNuc,ENuc,EHF,S,X,T,V,Hc,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,& nR,nS,nNuc,ZNuc,rNuc,ENuc,EHF,S,X,T,V,Hc,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,&
ERI_MO_bbbb,dipole_int_AO,dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF) ERI_MO_bbbb,dipole_int_AO,dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF)
else else
call qsGTpp(maxSCF_GT,thresh_GT,n_diis_GT,doACFDT,exchange_kernel,doXBS, & call qsGTpp(maxSCF_GT,thresh_GT,max_diis_GT,doACFDT,exchange_kernel,doXBS, &
dophBSE,TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta_GT,regGT, & dophBSE,TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta_GT,regGT, &
nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc, & nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc, &
ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,epsHF) ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,epsHF)
@ -843,7 +724,7 @@ program QuAcK
else else
call evGTeh(maxSCF_GT,thresh_GT,n_diis_GT,doACFDT,exchange_kernel,doXBS, & call evGTeh(maxSCF_GT,thresh_GT,max_diis_GT,doACFDT,exchange_kernel,doXBS, &
dophBSE,dophBSE2,TDA_T,TDA,dBSE,dTDA,doppBSE,singlet,triplet,linGT,eta_GT,regGT, & dophBSE,dophBSE2,TDA_T,TDA,dBSE,dTDA,doppBSE,singlet,triplet,linGT,eta_GT,regGT, &
nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,epsHF) nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,epsHF)
end if end if
@ -867,7 +748,7 @@ program QuAcK
else else
call qsGTeh(maxSCF_GT,thresh_GT,n_diis_GT,doACFDT,exchange_kernel,doXBS, & call qsGTeh(maxSCF_GT,thresh_GT,max_diis_GT,doACFDT,exchange_kernel,doXBS, &
dophBSE,dophBSE2,TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta_GT,regGT,nNuc,ZNuc,rNuc,ENuc, & dophBSE,dophBSE2,TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta_GT,regGT,nNuc,ZNuc,rNuc,ENuc, &
nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,epsHF) nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,epsHF)