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clean up GW and GT

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This commit is contained in:
Pierre-Francois Loos 2023-07-21 12:30:29 +02:00
parent 1d9725546d
commit 5660146de5
10 changed files with 76 additions and 89 deletions
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4
input/methods
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@ -13,7 +13,7 @@
# G0F2* evGF2* qsGF2* G0F3 evGF3 # G0F2* evGF2* qsGF2* G0F3 evGF3
F F F F F F F F F F
# G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW # G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW
T F F F F F F F F F F F
# G0T0pp evGTpp qsGTpp G0T0eh evGTeh qsGTeh # G0T0pp evGTpp qsGTpp G0T0eh evGTeh qsGTeh
F F F F F F T F F F F F
# * unrestricted version available # * unrestricted version available

2
input/options
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@ -15,4 +15,4 @@
# ACFDT: AC Kx XBS # ACFDT: AC Kx XBS
F F T F F T
# BSE: phBSE phBSE2 ppBSE dBSE dTDA # BSE: phBSE phBSE2 ppBSE dBSE dTDA
F F T F F T F F F T

4
src/GT/G0T0eh.f90
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@ -158,10 +158,6 @@ subroutine G0T0eh(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_T,TDA,dBSE,
! call QP_graph(nBas,nC,nO,nV,nR,nS,eta,eHF,SigX,Vxc,Om,rho,eGTlin,eGT) ! call QP_graph(nBas,nC,nO,nV,nR,nS,eta,eHF,SigX,Vxc,Om,rho,eGTlin,eGT)
! Find all the roots of the QP equation if necessary
! call QP_roots(nBas,nC,nO,nV,nR,nS,eta,eHF,Om,rho,eGTlin)
end if end if
! Compute the RPA correlation energy ! Compute the RPA correlation energy

56
src/GT/G0T0pp.f90
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@ -1,4 +1,4 @@
subroutine G0T0pp(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,ppBSE,singlet,triplet, & subroutine G0T0pp(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,doppBSE,singlet,triplet, &
linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int,PHF,cHF,eHF,Vxc) linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int,PHF,cHF,eHF,Vxc)
! Perform one-shot calculation with a T-matrix self-energy (G0T0) ! Perform one-shot calculation with a T-matrix self-energy (G0T0)
@ -11,8 +11,8 @@ subroutine G0T0pp(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,ppBSE,si
logical,intent(in) :: doACFDT logical,intent(in) :: doACFDT
logical,intent(in) :: exchange_kernel logical,intent(in) :: exchange_kernel
logical,intent(in) :: doXBS logical,intent(in) :: doXBS
logical,intent(in) :: BSE logical,intent(in) :: dophBSE
logical,intent(in) :: ppBSE logical,intent(in) :: doppBSE
logical,intent(in) :: TDA_T logical,intent(in) :: TDA_T
logical,intent(in) :: TDA logical,intent(in) :: TDA
logical,intent(in) :: dBSE logical,intent(in) :: dBSE
@ -47,8 +47,6 @@ subroutine G0T0pp(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,ppBSE,si
integer :: nVVab,nVVaa integer :: nVVab,nVVaa
double precision :: EcRPA(nspin) double precision :: EcRPA(nspin)
double precision :: EcBSE(nspin) double precision :: EcBSE(nspin)
double precision :: EcAC(nspin)
double precision :: EcppBSE(nspin)
double precision :: EcGM double precision :: EcGM
double precision,allocatable :: Bpp(:,:) double precision,allocatable :: Bpp(:,:)
double precision,allocatable :: Cpp(:,:) double precision,allocatable :: Cpp(:,:)
@ -246,7 +244,7 @@ subroutine G0T0pp(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,ppBSE,si
! Perform BSE calculation ! Perform BSE calculation
if(BSE) then if(dophBSE) then
call GTpp_phBSE(TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,nOOab,nVVab,nOOaa,nVVaa, & call GTpp_phBSE(TDA_T,TDA,dBSE,dTDA,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, &
@ -254,17 +252,17 @@ subroutine G0T0pp(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,ppBSE,si
if(exchange_kernel) then if(exchange_kernel) then
EcRPA(1) = 0.5d0*EcRPA(1) EcBSE(1) = 0.5d0*EcBSE(1)
EcRPA(2) = 1.5d0*EcRPA(1) EcBSE(2) = 1.5d0*EcBSE(1)
end if end if
write(*,*) write(*,*)
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A50,F20.10,A3)') 'Tr@BSE@G0T0 correlation energy (singlet) =',EcBSE(1),' au' write(*,'(2X,A50,F20.10,A3)') 'Tr@phBSE@G0T0pp correlation energy (singlet) =',EcBSE(1),' au'
write(*,'(2X,A50,F20.10,A3)') 'Tr@BSE@G0T0 correlation energy (triplet) =',EcBSE(2),' au' write(*,'(2X,A50,F20.10,A3)') 'Tr@phBSE@G0T0pp correlation energy (triplet) =',EcBSE(2),' au'
write(*,'(2X,A50,F20.10,A3)') 'Tr@BSE@G0T0 correlation energy =',EcBSE(1) + EcBSE(2),' au' write(*,'(2X,A50,F20.10,A3)') 'Tr@phBSE@G0T0pp correlation energy =',EcBSE(1) + EcBSE(2),' au'
write(*,'(2X,A50,F20.10,A3)') 'Tr@BSE@G0T0 total energy =',ENuc + ERHF + EcBSE(1) + EcBSE(2),' au' write(*,'(2X,A50,F20.10,A3)') 'Tr@phBSE@G0T0pp total energy =',ENuc + ERHF + EcBSE(1) + EcBSE(2),' au'
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
write(*,*) write(*,*)
@ -272,9 +270,9 @@ subroutine G0T0pp(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,ppBSE,si
if(doACFDT) then if(doACFDT) then
write(*,*) '------------------------------------------------------' write(*,*) '--------------------------------------------------------'
write(*,*) 'Adiabatic connection version of BSE correlation energy' write(*,*) 'Adiabatic connection version of phBSE correlation energy'
write(*,*) '------------------------------------------------------' write(*,*) '--------------------------------------------------------'
write(*,*) write(*,*)
if(doXBS) then if(doXBS) then
@ -284,23 +282,23 @@ subroutine G0T0pp(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,ppBSE,si
end if end if
call GTpp_phACFDT(exchange_kernel,doXBS,.false.,TDA_T,TDA,BSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS, & call GTpp_phACFDT(exchange_kernel,doXBS,.false.,TDA_T,TDA,dophBSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS, &
nOOab,nVVab,nOOaa,nVVaa,Om1ab,X1ab,Y1ab,Om2ab,X2ab,Y2ab,rho1ab,rho2ab,Om1aa,X1aa,Y1aa, & nOOab,nVVab,nOOaa,nVVaa,Om1ab,X1ab,Y1ab,Om2ab,X2ab,Y2ab,rho1ab,rho2ab,Om1aa,X1aa,Y1aa, &
Om2aa,X2aa,Y2aa,rho1aa,rho2aa,ERI_MO,eHF,eGT,EcAC) Om2aa,X2aa,Y2aa,rho1aa,rho2aa,ERI_MO,eHF,eGT,EcBSE)
if(exchange_kernel) then if(exchange_kernel) then
EcAC(1) = 0.5d0*EcAC(1) EcBSE(1) = 0.5d0*EcBSE(1)
EcAC(2) = 1.5d0*EcAC(2) EcBSE(2) = 1.5d0*EcBSE(2)
end if end if
write(*,*) write(*,*)
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A50,F20.10,A3)') 'AC@BSE@G0T0 correlation energy (singlet) =',EcAC(1),' au' write(*,'(2X,A50,F20.10,A3)') 'AC@phBSE@G0T0pp correlation energy (singlet) =',EcBSE(1),' au'
write(*,'(2X,A50,F20.10,A3)') 'AC@BSE@G0T0 correlation energy (triplet) =',EcAC(2),' au' write(*,'(2X,A50,F20.10,A3)') 'AC@phBSE@G0T0pp correlation energy (triplet) =',EcBSE(2),' au'
write(*,'(2X,A50,F20.10,A3)') 'AC@BSE@G0T0 correlation energy =',EcAC(1) + EcAC(2),' au' write(*,'(2X,A50,F20.10,A3)') 'AC@phBSE@G0T0pp correlation energy =',EcBSE(1) + EcBSE(2),' au'
write(*,'(2X,A50,F20.10,A3)') 'AC@BSE@G0T0 total energy =',ENuc + ERHF + EcAC(1) + EcAC(2),' au' write(*,'(2X,A50,F20.10,A3)') 'AC@phBSE@G0T0pp total energy =',ENuc + ERHF + EcBSE(1) + EcBSE(2),' au'
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
write(*,*) write(*,*)
@ -308,18 +306,18 @@ subroutine G0T0pp(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,ppBSE,si
end if end if
if(ppBSE) then if(doppBSE) then
call GTpp_ppBSE(TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nOOab,nVVab,nOOaa,nVVaa, & call GTpp_ppBSE(TDA_T,TDA,dBSE,dTDA,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,EcBSE)
write(*,*) write(*,*)
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0T0 correlation energy (singlet) =',EcppBSE(1),' au' write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0T0pp correlation energy (singlet) =',EcBSE(1),' au'
write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0T0 correlation energy (triplet) =',EcppBSE(2),' au' write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0T0pp correlation energy (triplet) =',EcBSE(2),' au'
write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0T0 correlation energy =',EcppBSE(1) + EcppBSE(2),' au' write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0T0pp correlation energy =',EcBSE(1) + EcBSE(2),' au'
write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0T0 total energy =',ENuc + ERHF + EcppBSE(1) + EcppBSE(2),' au' write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0T0pp total energy =',ENuc + ERHF + EcBSE(1) + EcBSE(2),' au'
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
write(*,*) write(*,*)

11
src/GT/evGTeh.f90
View File

@ -55,7 +55,6 @@ subroutine evGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,d
double precision :: Conv double precision :: Conv
double precision :: EcRPA double precision :: EcRPA
double precision :: EcBSE(nspin) double precision :: EcBSE(nspin)
double precision :: EcAC(nspin)
double precision :: EcGM double precision :: EcGM
double precision :: alpha double precision :: alpha
double precision,allocatable :: Aph(:,:) double precision,allocatable :: Aph(:,:)
@ -270,14 +269,14 @@ subroutine evGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,d
! 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,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,EcBSE)
! write(*,*) ! write(*,*)
! write(*,*)'-------------------------------------------------------------------------------' ! write(*,*)'-------------------------------------------------------------------------------'
! write(*,'(2X,A50,F20.10)') 'AC@BSE@evGW correlation energy (singlet) =',EcAC(1) ! write(*,'(2X,A50,F20.10)') 'AC@BSE@evGW correlation energy (singlet) =',EcBSE(1)
! write(*,'(2X,A50,F20.10)') 'AC@BSE@evGW correlation energy (triplet) =',EcAC(2) ! write(*,'(2X,A50,F20.10)') 'AC@BSE@evGW correlation energy (triplet) =',EcBSE(2)
! write(*,'(2X,A50,F20.10)') 'AC@BSE@evGW correlation energy =',EcAC(1) + EcAC(2) ! write(*,'(2X,A50,F20.10)') 'AC@BSE@evGW correlation energy =',EcBSE(1) + EcBSE(2)
! write(*,'(2X,A50,F20.10)') 'AC@BSE@evGW total energy =',ENuc + ERHF + EcAC(1) + EcAC(2) ! write(*,'(2X,A50,F20.10)') 'AC@BSE@evGW total energy =',ENuc + ERHF + EcBSE(1) + EcBSE(2)
! write(*,*)'-------------------------------------------------------------------------------' ! write(*,*)'-------------------------------------------------------------------------------'
! write(*,*) ! write(*,*)

23
src/GT/evGTpp.f90
View File

@ -54,7 +54,6 @@ subroutine evGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_T
double precision :: EcGM double precision :: EcGM
double precision :: EcRPA(nspin) double precision :: EcRPA(nspin)
double precision :: EcBSE(nspin) double precision :: EcBSE(nspin)
double precision :: EcAC(nspin)
double precision,allocatable :: error_diis(:,:) double precision,allocatable :: error_diis(:,:)
double precision,allocatable :: e_diis(:,:) double precision,allocatable :: e_diis(:,:)
double precision,allocatable :: eGT(:) double precision,allocatable :: eGT(:)
@ -245,10 +244,10 @@ subroutine evGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_T
write(*,*) write(*,*)
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A50,F20.10)') 'Tr@BSE@evGT correlation energy (singlet) =',EcBSE(1) write(*,'(2X,A50,F20.10)') 'Tr@phBSE@evGTpp correlation energy (singlet) =',EcBSE(1)
write(*,'(2X,A50,F20.10)') 'Tr@BSE@evGT correlation energy (triplet) =',EcBSE(2) write(*,'(2X,A50,F20.10)') 'Tr@phBSE@evGTpp correlation energy (triplet) =',EcBSE(2)
write(*,'(2X,A50,F20.10)') 'Tr@BSE@evGT correlation energy =',EcBSE(1) + EcBSE(2) write(*,'(2X,A50,F20.10)') 'Tr@phBSE@evGTpp correlation energy =',EcBSE(1) + EcBSE(2)
write(*,'(2X,A50,F20.10)') 'Tr@BSE@evGT total energy =',ENuc + ERHF + EcBSE(1) + EcBSE(2) write(*,'(2X,A50,F20.10)') 'Tr@phBSE@evGTpp total energy =',ENuc + ERHF + EcBSE(1) + EcBSE(2)
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
write(*,*) write(*,*)
@ -270,21 +269,21 @@ subroutine evGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_T
call GTpp_phACFDT(exchange_kernel,doXBS,.false.,TDA_T,TDA,BSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS, & call GTpp_phACFDT(exchange_kernel,doXBS,.false.,TDA_T,TDA,BSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS, &
nOOs,nVVs,nOOt,nVVt,Om1s,X1s,Y1s,Om2s,X2s,Y2s,rho1s,rho2s,Om1t,X1t,Y1t, & nOOs,nVVs,nOOt,nVVt,Om1s,X1s,Y1s,Om2s,X2s,Y2s,rho1s,rho2s,Om1t,X1t,Y1t, &
Om2t,X2t,Y2t,rho1t,rho2t,ERI_MO,eGT,eGT,EcAC) Om2t,X2t,Y2t,rho1t,rho2t,ERI_MO,eGT,eGT,EcBSE)
if(exchange_kernel) then if(exchange_kernel) then
EcAC(1) = 0.5d0*EcAC(1) EcBSE(1) = 0.5d0*EcBSE(1)
EcAC(2) = 1.5d0*EcAC(2) EcBSE(2) = 1.5d0*EcBSE(2)
end if end if
write(*,*) write(*,*)
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A50,F20.10)') 'AC@BSE@evGT correlation energy (singlet) =',EcAC(1) write(*,'(2X,A50,F20.10)') 'AC@phBSE@evGTpp correlation energy (singlet) =',EcBSE(1)
write(*,'(2X,A50,F20.10)') 'AC@BSE@evGT correlation energy (triplet) =',EcAC(2) write(*,'(2X,A50,F20.10)') 'AC@phBSE@evGTpp correlation energy (triplet) =',EcBSE(2)
write(*,'(2X,A50,F20.10)') 'AC@BSE@evGT correlation energy =',EcAC(1) + EcAC(2) write(*,'(2X,A50,F20.10)') 'AC@phBSE@evGTpp correlation energy =',EcBSE(1) + EcBSE(2)
write(*,'(2X,A50,F20.10)') 'AC@BSE@evGT total energy =',ENuc + ERHF + EcAC(1) + EcAC(2) write(*,'(2X,A50,F20.10)') 'AC@phBSE@evGTpp total energy =',ENuc + ERHF + EcBSE(1) + EcBSE(2)
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
write(*,*) write(*,*)

27
src/GT/qsGTpp.f90
View File

@ -1,4 +1,4 @@
subroutine qsGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA, & subroutine qsGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA, &
dBSE,dTDA,singlet,triplet,eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,ERHF, & dBSE,dTDA,singlet,triplet,eta,regularize,nNuc,ZNuc,rNuc,ENuc,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) S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
@ -15,7 +15,7 @@ subroutine qsGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_T
logical,intent(in) :: doACFDT logical,intent(in) :: doACFDT
logical,intent(in) :: exchange_kernel logical,intent(in) :: exchange_kernel
logical,intent(in) :: doXBS logical,intent(in) :: doXBS
logical,intent(in) :: BSE logical,intent(in) :: dophBSE
logical,intent(in) :: TDA_T logical,intent(in) :: TDA_T
logical,intent(in) :: TDA logical,intent(in) :: TDA
logical,intent(in) :: dBSE logical,intent(in) :: dBSE
@ -59,7 +59,6 @@ subroutine qsGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_T
double precision :: EqsGT double precision :: EqsGT
double precision :: EcRPA(nspin) double precision :: EcRPA(nspin)
double precision :: EcBSE(nspin) double precision :: EcBSE(nspin)
double precision :: EcAC(nspin)
double precision :: EcGM double precision :: EcGM
double precision :: Conv double precision :: Conv
double precision :: rcond double precision :: rcond
@ -352,7 +351,7 @@ subroutine qsGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_T
! Perform BSE calculation ! Perform BSE calculation
if(BSE) then if(dophBSE) then
call GTpp_phBSE(TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,nOOt,nVVt, & call GTpp_phBSE(TDA_T,TDA,dBSE,dTDA,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, &
@ -367,10 +366,10 @@ subroutine qsGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_T
write(*,*) write(*,*)
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A50,F20.10)') 'Tr@BSE@qsGT correlation energy (singlet) =',EcBSE(1) write(*,'(2X,A50,F20.10)') 'Tr@phBSE@qsGTpp correlation energy (singlet) =',EcBSE(1)
write(*,'(2X,A50,F20.10)') 'Tr@BSE@qsGT correlation energy (triplet) =',EcBSE(2) write(*,'(2X,A50,F20.10)') 'Tr@BphSE@qsGTpp correlation energy (triplet) =',EcBSE(2)
write(*,'(2X,A50,F20.10)') 'Tr@BSE@qsGT correlation energy =',EcBSE(1) + EcBSE(2) write(*,'(2X,A50,F20.10)') 'Tr@phBSE@qsGTpp correlation energy =',EcBSE(1) + EcBSE(2)
write(*,'(2X,A50,F20.10)') 'Tr@BSE@qsGT total energy =',ENuc + EqsGT + EcBSE(1) + EcBSE(2) write(*,'(2X,A50,F20.10)') 'Tr@phBSE@qsGTpp total energy =',ENuc + EqsGT + EcBSE(1) + EcBSE(2)
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
write(*,*) write(*,*)
@ -390,16 +389,16 @@ subroutine qsGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_T
end if end if
call GTpp_phACFDT(exchange_kernel,doXBS,.false.,TDA_T,TDA,BSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS, & call GTpp_phACFDT(exchange_kernel,doXBS,.false.,TDA_T,TDA,dophBSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS, &
nOOs,nVVs,nOOt,nVVt,Om1s,X1s,Y1s,Om2s,X2s,Y2s,rho1s,rho2s,Om1t,X1t,Y1t, & nOOs,nVVs,nOOt,nVVt,Om1s,X1s,Y1s,Om2s,X2s,Y2s,rho1s,rho2s,Om1t,X1t,Y1t, &
Om2t,X2t,Y2t,rho1t,rho2t,ERI_MO,eGT,eGT,EcAC) Om2t,X2t,Y2t,rho1t,rho2t,ERI_MO,eGT,eGT,EcBSE)
write(*,*) write(*,*)
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A50,F20.10)') 'AC@BSE@qsGT correlation energy (singlet) =',EcAC(1) write(*,'(2X,A50,F20.10)') 'AC@phBSE@qsGTpp correlation energy (singlet) =',EcBSE(1)
write(*,'(2X,A50,F20.10)') 'AC@BSE@qsGT correlation energy (triplet) =',EcAC(2) write(*,'(2X,A50,F20.10)') 'AC@phBSE@qsGTpp correlation energy (triplet) =',EcBSE(2)
write(*,'(2X,A50,F20.10)') 'AC@BSE@qsGT correlation energy =',EcAC(1) + EcAC(2) write(*,'(2X,A50,F20.10)') 'AC@phBSE@qsGTpp correlation energy =',EcBSE(1) + EcBSE(2)
write(*,'(2X,A50,F20.10)') 'AC@BSE@qsGT total energy =',ENuc + EqsGT + EcAC(1) + EcAC(2) write(*,'(2X,A50,F20.10)') 'AC@phBSE@qsGTpp total energy =',ENuc + EqsGT + EcBSE(1) + EcBSE(2)
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
write(*,*) write(*,*)

16
src/GW/G0W0.f90
View File

@ -1,6 +1,5 @@
subroutine G0W0(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, & subroutine G0W0(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE,singlet,triplet, &
singlet,triplet,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO, & linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int,PHF,cHF,eHF,Vxc)
dipole_int,PHF,cHF,eHF,Vxc)
! Perform G0W0 calculation ! Perform G0W0 calculation
@ -49,7 +48,6 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dT
integer :: ispin integer :: ispin
double precision :: EcRPA double precision :: EcRPA
double precision :: EcBSE(nspin) double precision :: EcBSE(nspin)
double precision :: EcAC(nspin)
double precision :: EcGM double precision :: EcGM
double precision,allocatable :: Aph(:,:) double precision,allocatable :: Aph(:,:)
double precision,allocatable :: Bph(:,:) double precision,allocatable :: Bph(:,:)
@ -216,14 +214,14 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dT
end if end if
call GW_phACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,dophBSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,eHF,eGW,EcAC) call GW_phACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,dophBSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,eHF,eGW,EcBSE)
write(*,*) write(*,*)
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A50,F20.10,A3)') 'AC@phBSE@G0W0 correlation energy (singlet) =',EcAC(1),' au' write(*,'(2X,A50,F20.10,A3)') 'AC@phBSE@G0W0 correlation energy (singlet) =',EcBSE(1),' au'
write(*,'(2X,A50,F20.10,A3)') 'AC@phBSE@G0W0 correlation energy (triplet) =',EcAC(2),' au' write(*,'(2X,A50,F20.10,A3)') 'AC@phBSE@G0W0 correlation energy (triplet) =',EcBSE(2),' au'
write(*,'(2X,A50,F20.10,A3)') 'AC@phBSE@G0W0 correlation energy =',EcAC(1) + EcAC(2),' au' write(*,'(2X,A50,F20.10,A3)') 'AC@phBSE@G0W0 correlation energy =',EcBSE(1) + EcBSE(2),' au'
write(*,'(2X,A50,F20.10,A3)') 'AC@phBSE@G0W0 total energy =',ENuc + ERHF + EcAC(1) + EcAC(2),' au' write(*,'(2X,A50,F20.10,A3)') 'AC@phBSE@G0W0 total energy =',ENuc + ERHF + EcBSE(1) + EcBSE(2),' au'
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
write(*,*) write(*,*)

11
src/GW/evGW.f90
View File

@ -55,7 +55,6 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dop
double precision :: Conv double precision :: Conv
double precision :: EcRPA double precision :: EcRPA
double precision :: EcBSE(nspin) double precision :: EcBSE(nspin)
double precision :: EcAC(nspin)
double precision :: EcGM double precision :: EcGM
double precision :: alpha double precision :: alpha
double precision,allocatable :: Aph(:,:) double precision,allocatable :: Aph(:,:)
@ -267,14 +266,14 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dop
end if end if
call GW_phACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,dophBSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,eGW,eGW,EcAC) call GW_phACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,dophBSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,eGW,eGW,EcBSE)
write(*,*) write(*,*)
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A50,F20.10)') 'AC@BSE@evGW correlation energy (singlet) =',EcAC(1) write(*,'(2X,A50,F20.10)') 'AC@BSE@evGW correlation energy (singlet) =',EcBSE(1)
write(*,'(2X,A50,F20.10)') 'AC@BSE@evGW correlation energy (triplet) =',EcAC(2) write(*,'(2X,A50,F20.10)') 'AC@BSE@evGW correlation energy (triplet) =',EcBSE(2)
write(*,'(2X,A50,F20.10)') 'AC@BSE@evGW correlation energy =',EcAC(1) + EcAC(2) write(*,'(2X,A50,F20.10)') 'AC@BSE@evGW correlation energy =',EcBSE(1) + EcBSE(2)
write(*,'(2X,A50,F20.10)') 'AC@BSE@evGW total energy =',ENuc + ERHF + EcAC(1) + EcAC(2) write(*,'(2X,A50,F20.10)') 'AC@BSE@evGW total energy =',ENuc + ERHF + EcBSE(1) + EcBSE(2)
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
write(*,*) write(*,*)

11
src/GW/qsGW.f90
View File

@ -65,7 +65,6 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dop
double precision :: EqsGW double precision :: EqsGW
double precision :: EcRPA double precision :: EcRPA
double precision :: EcBSE(nspin) double precision :: EcBSE(nspin)
double precision :: EcAC(nspin)
double precision :: EcGM double precision :: EcGM
double precision :: Conv double precision :: Conv
double precision :: rcond double precision :: rcond
@ -325,14 +324,14 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dop
end if end if
call GW_phACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,dophBSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,eGW,eGW,EcAC) call GW_phACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,dophBSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,eGW,eGW,EcBSE)
write(*,*) write(*,*)
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A50,F20.10)') 'AC@BSE@qsGW correlation energy (singlet) =',EcAC(1) write(*,'(2X,A50,F20.10)') 'AC@BSE@qsGW correlation energy (singlet) =',EcBSE(1)
write(*,'(2X,A50,F20.10)') 'AC@BSE@qsGW correlation energy (triplet) =',EcAC(2) write(*,'(2X,A50,F20.10)') 'AC@BSE@qsGW correlation energy (triplet) =',EcBSE(2)
write(*,'(2X,A50,F20.10)') 'AC@BSE@qsGW correlation energy =',EcAC(1) + EcAC(2) write(*,'(2X,A50,F20.10)') 'AC@BSE@qsGW correlation energy =',EcBSE(1) + EcBSE(2)
write(*,'(2X,A50,F20.10)') 'AC@BSE@qsGW total energy =',ENuc + EqsGW + EcAC(1) + EcAC(2) write(*,'(2X,A50,F20.10)') 'AC@BSE@qsGW total energy =',ENuc + EqsGW + EcBSE(1) + EcBSE(2)
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
write(*,*) write(*,*)