mirror of
https://github.com/pfloos/quack
synced 2024-12-22 20:35:36 +01:00
clean up GW and GT
This commit is contained in:
parent
1d9725546d
commit
5660146de5
@ -13,7 +13,7 @@
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# G0F2* evGF2* qsGF2* G0F3 evGF3
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F F F F F
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# G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW
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T F F F F F
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F F F F F F
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# G0T0pp evGTpp qsGTpp G0T0eh evGTeh qsGTeh
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F F F F F F
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T F F F F F
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# * unrestricted version available
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@ -15,4 +15,4 @@
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# ACFDT: AC Kx XBS
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F F T
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# BSE: phBSE phBSE2 ppBSE dBSE dTDA
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F F T F F
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T F F F T
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@ -158,10 +158,6 @@ subroutine G0T0eh(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_T,TDA,dBSE,
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! call QP_graph(nBas,nC,nO,nV,nR,nS,eta,eHF,SigX,Vxc,Om,rho,eGTlin,eGT)
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! Find all the roots of the QP equation if necessary
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! call QP_roots(nBas,nC,nO,nV,nR,nS,eta,eHF,Om,rho,eGTlin)
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end if
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! Compute the RPA correlation energy
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@ -1,4 +1,4 @@
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subroutine G0T0pp(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,ppBSE,singlet,triplet, &
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subroutine G0T0pp(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,doppBSE,singlet,triplet, &
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linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int,PHF,cHF,eHF,Vxc)
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! Perform one-shot calculation with a T-matrix self-energy (G0T0)
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@ -11,8 +11,8 @@ subroutine G0T0pp(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,ppBSE,si
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logical,intent(in) :: doACFDT
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logical,intent(in) :: exchange_kernel
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logical,intent(in) :: doXBS
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logical,intent(in) :: BSE
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logical,intent(in) :: ppBSE
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logical,intent(in) :: dophBSE
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logical,intent(in) :: doppBSE
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logical,intent(in) :: TDA_T
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logical,intent(in) :: TDA
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logical,intent(in) :: dBSE
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@ -47,8 +47,6 @@ subroutine G0T0pp(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,ppBSE,si
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integer :: nVVab,nVVaa
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double precision :: EcRPA(nspin)
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double precision :: EcBSE(nspin)
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double precision :: EcAC(nspin)
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double precision :: EcppBSE(nspin)
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double precision :: EcGM
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double precision,allocatable :: Bpp(:,:)
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double precision,allocatable :: Cpp(:,:)
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@ -246,7 +244,7 @@ subroutine G0T0pp(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,ppBSE,si
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! Perform BSE calculation
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if(BSE) then
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if(dophBSE) then
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call GTpp_phBSE(TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,nOOab,nVVab,nOOaa,nVVaa, &
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Om1ab,X1ab,Y1ab,Om2ab,X2ab,Y2ab,rho1ab,rho2ab,Om1aa,X1aa,Y1aa,Om2aa,X2aa,Y2aa,rho1aa,rho2aa, &
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@ -254,17 +252,17 @@ subroutine G0T0pp(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,ppBSE,si
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if(exchange_kernel) then
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EcRPA(1) = 0.5d0*EcRPA(1)
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EcRPA(2) = 1.5d0*EcRPA(1)
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EcBSE(1) = 0.5d0*EcBSE(1)
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EcBSE(2) = 1.5d0*EcBSE(1)
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end if
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write(*,*)
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A50,F20.10,A3)') 'Tr@BSE@G0T0 correlation energy (singlet) =',EcBSE(1),' au'
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write(*,'(2X,A50,F20.10,A3)') 'Tr@BSE@G0T0 correlation energy (triplet) =',EcBSE(2),' au'
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write(*,'(2X,A50,F20.10,A3)') 'Tr@BSE@G0T0 correlation energy =',EcBSE(1) + EcBSE(2),' au'
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write(*,'(2X,A50,F20.10,A3)') 'Tr@BSE@G0T0 total energy =',ENuc + ERHF + EcBSE(1) + EcBSE(2),' au'
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write(*,'(2X,A50,F20.10,A3)') 'Tr@phBSE@G0T0pp correlation energy (singlet) =',EcBSE(1),' au'
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write(*,'(2X,A50,F20.10,A3)') 'Tr@phBSE@G0T0pp correlation energy (triplet) =',EcBSE(2),' au'
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write(*,'(2X,A50,F20.10,A3)') 'Tr@phBSE@G0T0pp correlation energy =',EcBSE(1) + EcBSE(2),' au'
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write(*,'(2X,A50,F20.10,A3)') 'Tr@phBSE@G0T0pp total energy =',ENuc + ERHF + EcBSE(1) + EcBSE(2),' au'
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)
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@ -272,9 +270,9 @@ subroutine G0T0pp(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,ppBSE,si
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if(doACFDT) then
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write(*,*) '------------------------------------------------------'
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write(*,*) 'Adiabatic connection version of BSE correlation energy'
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write(*,*) '------------------------------------------------------'
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write(*,*) '--------------------------------------------------------'
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write(*,*) 'Adiabatic connection version of phBSE correlation energy'
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write(*,*) '--------------------------------------------------------'
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write(*,*)
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if(doXBS) then
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@ -284,23 +282,23 @@ subroutine G0T0pp(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,ppBSE,si
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end if
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call GTpp_phACFDT(exchange_kernel,doXBS,.false.,TDA_T,TDA,BSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS, &
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call GTpp_phACFDT(exchange_kernel,doXBS,.false.,TDA_T,TDA,dophBSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS, &
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nOOab,nVVab,nOOaa,nVVaa,Om1ab,X1ab,Y1ab,Om2ab,X2ab,Y2ab,rho1ab,rho2ab,Om1aa,X1aa,Y1aa, &
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Om2aa,X2aa,Y2aa,rho1aa,rho2aa,ERI_MO,eHF,eGT,EcAC)
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Om2aa,X2aa,Y2aa,rho1aa,rho2aa,ERI_MO,eHF,eGT,EcBSE)
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if(exchange_kernel) then
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EcAC(1) = 0.5d0*EcAC(1)
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EcAC(2) = 1.5d0*EcAC(2)
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EcBSE(1) = 0.5d0*EcBSE(1)
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EcBSE(2) = 1.5d0*EcBSE(2)
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end if
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write(*,*)
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A50,F20.10,A3)') 'AC@BSE@G0T0 correlation energy (singlet) =',EcAC(1),' au'
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write(*,'(2X,A50,F20.10,A3)') 'AC@BSE@G0T0 correlation energy (triplet) =',EcAC(2),' au'
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write(*,'(2X,A50,F20.10,A3)') 'AC@BSE@G0T0 correlation energy =',EcAC(1) + EcAC(2),' au'
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write(*,'(2X,A50,F20.10,A3)') 'AC@BSE@G0T0 total energy =',ENuc + ERHF + EcAC(1) + EcAC(2),' au'
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write(*,'(2X,A50,F20.10,A3)') 'AC@phBSE@G0T0pp correlation energy (singlet) =',EcBSE(1),' au'
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write(*,'(2X,A50,F20.10,A3)') 'AC@phBSE@G0T0pp correlation energy (triplet) =',EcBSE(2),' au'
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write(*,'(2X,A50,F20.10,A3)') 'AC@phBSE@G0T0pp correlation energy =',EcBSE(1) + EcBSE(2),' au'
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write(*,'(2X,A50,F20.10,A3)') 'AC@phBSE@G0T0pp total energy =',ENuc + ERHF + EcBSE(1) + EcBSE(2),' au'
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)
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@ -308,18 +306,18 @@ subroutine G0T0pp(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,ppBSE,si
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end if
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if(ppBSE) then
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if(doppBSE) then
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call GTpp_ppBSE(TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nOOab,nVVab,nOOaa,nVVaa, &
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Om1ab,X1ab,Y1ab,Om2ab,X2ab,Y2ab,rho1ab,rho2ab,Om1aa,X1aa,Y1aa,Om2aa,X2aa,Y2aa,rho1aa,rho2aa, &
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ERI_MO,dipole_int,eHF,eGT,EcppBSE)
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ERI_MO,dipole_int,eHF,eGT,EcBSE)
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write(*,*)
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0T0 correlation energy (singlet) =',EcppBSE(1),' au'
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write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0T0 correlation energy (triplet) =',EcppBSE(2),' au'
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write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0T0 correlation energy =',EcppBSE(1) + EcppBSE(2),' au'
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write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0T0 total energy =',ENuc + ERHF + EcppBSE(1) + EcppBSE(2),' au'
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write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0T0pp correlation energy (singlet) =',EcBSE(1),' au'
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write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0T0pp correlation energy (triplet) =',EcBSE(2),' au'
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write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0T0pp correlation energy =',EcBSE(1) + EcBSE(2),' au'
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write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0T0pp total energy =',ENuc + ERHF + EcBSE(1) + EcBSE(2),' au'
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)
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@ -55,7 +55,6 @@ subroutine evGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,d
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double precision :: Conv
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double precision :: EcRPA
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double precision :: EcBSE(nspin)
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double precision :: EcAC(nspin)
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double precision :: EcGM
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double precision :: alpha
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double precision,allocatable :: Aph(:,:)
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@ -270,14 +269,14 @@ subroutine evGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,d
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! end if
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! call ACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,eGW,eGW,EcAC)
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! call ACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,eGW,eGW,EcBSE)
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! write(*,*)
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! write(*,*)'-------------------------------------------------------------------------------'
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! write(*,'(2X,A50,F20.10)') 'AC@BSE@evGW correlation energy (singlet) =',EcAC(1)
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! write(*,'(2X,A50,F20.10)') 'AC@BSE@evGW correlation energy (triplet) =',EcAC(2)
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! write(*,'(2X,A50,F20.10)') 'AC@BSE@evGW correlation energy =',EcAC(1) + EcAC(2)
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! write(*,'(2X,A50,F20.10)') 'AC@BSE@evGW total energy =',ENuc + ERHF + EcAC(1) + EcAC(2)
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! write(*,'(2X,A50,F20.10)') 'AC@BSE@evGW correlation energy (singlet) =',EcBSE(1)
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! write(*,'(2X,A50,F20.10)') 'AC@BSE@evGW correlation energy (triplet) =',EcBSE(2)
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! write(*,'(2X,A50,F20.10)') 'AC@BSE@evGW correlation energy =',EcBSE(1) + EcBSE(2)
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! write(*,'(2X,A50,F20.10)') 'AC@BSE@evGW total energy =',ENuc + ERHF + EcBSE(1) + EcBSE(2)
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! write(*,*)'-------------------------------------------------------------------------------'
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! write(*,*)
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@ -54,7 +54,6 @@ subroutine evGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_T
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double precision :: EcGM
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double precision :: EcRPA(nspin)
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double precision :: EcBSE(nspin)
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double precision :: EcAC(nspin)
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double precision,allocatable :: error_diis(:,:)
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double precision,allocatable :: e_diis(:,:)
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double precision,allocatable :: eGT(:)
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@ -245,10 +244,10 @@ subroutine evGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_T
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write(*,*)
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A50,F20.10)') 'Tr@BSE@evGT correlation energy (singlet) =',EcBSE(1)
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write(*,'(2X,A50,F20.10)') 'Tr@BSE@evGT correlation energy (triplet) =',EcBSE(2)
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write(*,'(2X,A50,F20.10)') 'Tr@BSE@evGT correlation energy =',EcBSE(1) + EcBSE(2)
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write(*,'(2X,A50,F20.10)') 'Tr@BSE@evGT total energy =',ENuc + ERHF + EcBSE(1) + EcBSE(2)
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write(*,'(2X,A50,F20.10)') 'Tr@phBSE@evGTpp correlation energy (singlet) =',EcBSE(1)
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write(*,'(2X,A50,F20.10)') 'Tr@phBSE@evGTpp correlation energy (triplet) =',EcBSE(2)
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write(*,'(2X,A50,F20.10)') 'Tr@phBSE@evGTpp correlation energy =',EcBSE(1) + EcBSE(2)
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write(*,'(2X,A50,F20.10)') 'Tr@phBSE@evGTpp total energy =',ENuc + ERHF + EcBSE(1) + EcBSE(2)
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)
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@ -270,21 +269,21 @@ subroutine evGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_T
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call GTpp_phACFDT(exchange_kernel,doXBS,.false.,TDA_T,TDA,BSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS, &
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nOOs,nVVs,nOOt,nVVt,Om1s,X1s,Y1s,Om2s,X2s,Y2s,rho1s,rho2s,Om1t,X1t,Y1t, &
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Om2t,X2t,Y2t,rho1t,rho2t,ERI_MO,eGT,eGT,EcAC)
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Om2t,X2t,Y2t,rho1t,rho2t,ERI_MO,eGT,eGT,EcBSE)
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if(exchange_kernel) then
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EcAC(1) = 0.5d0*EcAC(1)
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EcAC(2) = 1.5d0*EcAC(2)
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EcBSE(1) = 0.5d0*EcBSE(1)
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EcBSE(2) = 1.5d0*EcBSE(2)
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end if
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write(*,*)
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A50,F20.10)') 'AC@BSE@evGT correlation energy (singlet) =',EcAC(1)
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write(*,'(2X,A50,F20.10)') 'AC@BSE@evGT correlation energy (triplet) =',EcAC(2)
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write(*,'(2X,A50,F20.10)') 'AC@BSE@evGT correlation energy =',EcAC(1) + EcAC(2)
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write(*,'(2X,A50,F20.10)') 'AC@BSE@evGT total energy =',ENuc + ERHF + EcAC(1) + EcAC(2)
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write(*,'(2X,A50,F20.10)') 'AC@phBSE@evGTpp correlation energy (singlet) =',EcBSE(1)
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write(*,'(2X,A50,F20.10)') 'AC@phBSE@evGTpp correlation energy (triplet) =',EcBSE(2)
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write(*,'(2X,A50,F20.10)') 'AC@phBSE@evGTpp correlation energy =',EcBSE(1) + EcBSE(2)
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write(*,'(2X,A50,F20.10)') 'AC@phBSE@evGTpp total energy =',ENuc + ERHF + EcBSE(1) + EcBSE(2)
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)
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@ -1,4 +1,4 @@
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subroutine qsGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA, &
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subroutine qsGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA, &
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dBSE,dTDA,singlet,triplet,eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,ERHF, &
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S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
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@ -15,7 +15,7 @@ subroutine qsGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_T
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logical,intent(in) :: doACFDT
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logical,intent(in) :: exchange_kernel
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logical,intent(in) :: doXBS
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logical,intent(in) :: BSE
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logical,intent(in) :: dophBSE
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logical,intent(in) :: TDA_T
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logical,intent(in) :: TDA
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logical,intent(in) :: dBSE
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@ -59,7 +59,6 @@ subroutine qsGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_T
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double precision :: EqsGT
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double precision :: EcRPA(nspin)
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double precision :: EcBSE(nspin)
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double precision :: EcAC(nspin)
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double precision :: EcGM
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double precision :: Conv
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double precision :: rcond
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@ -352,7 +351,7 @@ subroutine qsGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_T
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! Perform BSE calculation
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if(BSE) then
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if(dophBSE) then
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call GTpp_phBSE(TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,nOOt,nVVt, &
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Om1s,X1s,Y1s,Om2s,X2s,Y2s,rho1s,rho2s,Om1t,X1t,Y1t,Om2t,X2t,Y2t,rho1t,rho2t, &
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@ -367,10 +366,10 @@ subroutine qsGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_T
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write(*,*)
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write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,'(2X,A50,F20.10)') 'Tr@BSE@qsGT correlation energy (singlet) =',EcBSE(1)
|
||||
write(*,'(2X,A50,F20.10)') 'Tr@BSE@qsGT 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@BSE@qsGT total energy =',ENuc + EqsGT + EcBSE(1) + EcBSE(2)
|
||||
write(*,'(2X,A50,F20.10)') 'Tr@phBSE@qsGTpp correlation energy (singlet) =',EcBSE(1)
|
||||
write(*,'(2X,A50,F20.10)') 'Tr@BphSE@qsGTpp correlation energy (triplet) =',EcBSE(2)
|
||||
write(*,'(2X,A50,F20.10)') 'Tr@phBSE@qsGTpp correlation energy =',EcBSE(1) + EcBSE(2)
|
||||
write(*,'(2X,A50,F20.10)') 'Tr@phBSE@qsGTpp total energy =',ENuc + EqsGT + EcBSE(1) + EcBSE(2)
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
@ -390,16 +389,16 @@ subroutine qsGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_T
|
||||
|
||||
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, &
|
||||
Om2t,X2t,Y2t,rho1t,rho2t,ERI_MO,eGT,eGT,EcAC)
|
||||
Om2t,X2t,Y2t,rho1t,rho2t,ERI_MO,eGT,eGT,EcBSE)
|
||||
|
||||
write(*,*)
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,'(2X,A50,F20.10)') 'AC@BSE@qsGT correlation energy (singlet) =',EcAC(1)
|
||||
write(*,'(2X,A50,F20.10)') 'AC@BSE@qsGT correlation energy (triplet) =',EcAC(2)
|
||||
write(*,'(2X,A50,F20.10)') 'AC@BSE@qsGT correlation energy =',EcAC(1) + EcAC(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 correlation energy (singlet) =',EcBSE(1)
|
||||
write(*,'(2X,A50,F20.10)') 'AC@phBSE@qsGTpp correlation energy (triplet) =',EcBSE(2)
|
||||
write(*,'(2X,A50,F20.10)') 'AC@phBSE@qsGTpp correlation energy =',EcBSE(1) + EcBSE(2)
|
||||
write(*,'(2X,A50,F20.10)') 'AC@phBSE@qsGTpp total energy =',ENuc + EqsGT + EcBSE(1) + EcBSE(2)
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
|
@ -1,6 +1,5 @@
|
||||
subroutine G0W0(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,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)
|
||||
subroutine G0W0(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,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)
|
||||
|
||||
! Perform G0W0 calculation
|
||||
|
||||
@ -49,7 +48,6 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dT
|
||||
integer :: ispin
|
||||
double precision :: EcRPA
|
||||
double precision :: EcBSE(nspin)
|
||||
double precision :: EcAC(nspin)
|
||||
double precision :: EcGM
|
||||
double precision,allocatable :: Aph(:,:)
|
||||
double precision,allocatable :: Bph(:,:)
|
||||
@ -216,14 +214,14 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dT
|
||||
|
||||
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(*,'(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 (triplet) =',EcAC(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 total energy =',ENuc + ERHF + EcAC(1) + EcAC(2),' 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) =',EcBSE(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 + EcBSE(1) + EcBSE(2),' au'
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
|
@ -55,7 +55,6 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dop
|
||||
double precision :: Conv
|
||||
double precision :: EcRPA
|
||||
double precision :: EcBSE(nspin)
|
||||
double precision :: EcAC(nspin)
|
||||
double precision :: EcGM
|
||||
double precision :: alpha
|
||||
double precision,allocatable :: Aph(:,:)
|
||||
@ -267,14 +266,14 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dop
|
||||
|
||||
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(*,'(2X,A50,F20.10)') 'AC@BSE@evGW correlation energy (singlet) =',EcAC(1)
|
||||
write(*,'(2X,A50,F20.10)') 'AC@BSE@evGW correlation energy (triplet) =',EcAC(2)
|
||||
write(*,'(2X,A50,F20.10)') 'AC@BSE@evGW correlation energy =',EcAC(1) + EcAC(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 correlation energy (singlet) =',EcBSE(1)
|
||||
write(*,'(2X,A50,F20.10)') 'AC@BSE@evGW correlation energy (triplet) =',EcBSE(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 + EcBSE(1) + EcBSE(2)
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
|
@ -65,7 +65,6 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dop
|
||||
double precision :: EqsGW
|
||||
double precision :: EcRPA
|
||||
double precision :: EcBSE(nspin)
|
||||
double precision :: EcAC(nspin)
|
||||
double precision :: EcGM
|
||||
double precision :: Conv
|
||||
double precision :: rcond
|
||||
@ -325,14 +324,14 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dop
|
||||
|
||||
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(*,'(2X,A50,F20.10)') 'AC@BSE@qsGW correlation energy (singlet) =',EcAC(1)
|
||||
write(*,'(2X,A50,F20.10)') 'AC@BSE@qsGW correlation energy (triplet) =',EcAC(2)
|
||||
write(*,'(2X,A50,F20.10)') 'AC@BSE@qsGW correlation energy =',EcAC(1) + EcAC(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 correlation energy (singlet) =',EcBSE(1)
|
||||
write(*,'(2X,A50,F20.10)') 'AC@BSE@qsGW correlation energy (triplet) =',EcBSE(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 + EcBSE(1) + EcBSE(2)
|
||||
write(*,*)'-------------------------------------------------------------------------------'
|
||||
write(*,*)
|
||||
|
||||
|
Loading…
Reference in New Issue
Block a user