From 5660146de5580424e696f39397a737c2eddd5829 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Fri, 21 Jul 2023 12:30:29 +0200 Subject: [PATCH] clean up GW and GT --- input/methods | 4 ++-- input/options | 2 +- src/GT/G0T0eh.f90 | 4 ---- src/GT/G0T0pp.f90 | 56 +++++++++++++++++++++++------------------------ src/GT/evGTeh.f90 | 11 +++++----- src/GT/evGTpp.f90 | 23 ++++++++++--------- src/GT/qsGTpp.f90 | 27 +++++++++++------------ src/GW/G0W0.f90 | 16 ++++++-------- src/GW/evGW.f90 | 11 +++++----- src/GW/qsGW.f90 | 11 +++++----- 10 files changed, 76 insertions(+), 89 deletions(-) diff --git a/input/methods b/input/methods index c89190f..47e7542 100644 --- a/input/methods +++ b/input/methods @@ -13,7 +13,7 @@ # G0F2* evGF2* qsGF2* G0F3 evGF3 F F F F F # 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 - F F F F F F + T F F F F F # * unrestricted version available diff --git a/input/options b/input/options index 7f0e086..c24c4e0 100644 --- a/input/options +++ b/input/options @@ -15,4 +15,4 @@ # ACFDT: AC Kx XBS F F T # BSE: phBSE phBSE2 ppBSE dBSE dTDA - F F T F F + T F F F T diff --git a/src/GT/G0T0eh.f90 b/src/GT/G0T0eh.f90 index 2810c3d..b62892e 100644 --- a/src/GT/G0T0eh.f90 +++ b/src/GT/G0T0eh.f90 @@ -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) - ! 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 ! Compute the RPA correlation energy diff --git a/src/GT/G0T0pp.f90 b/src/GT/G0T0pp.f90 index 75a4676..ee590ec 100644 --- a/src/GT/G0T0pp.f90 +++ b/src/GT/G0T0pp.f90 @@ -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) ! 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) :: exchange_kernel logical,intent(in) :: doXBS - logical,intent(in) :: BSE - logical,intent(in) :: ppBSE + logical,intent(in) :: dophBSE + logical,intent(in) :: doppBSE logical,intent(in) :: TDA_T logical,intent(in) :: TDA 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 double precision :: EcRPA(nspin) double precision :: EcBSE(nspin) - double precision :: EcAC(nspin) - double precision :: EcppBSE(nspin) double precision :: EcGM double precision,allocatable :: Bpp(:,:) 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 - 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, & 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 - EcRPA(1) = 0.5d0*EcRPA(1) - EcRPA(2) = 1.5d0*EcRPA(1) + EcBSE(1) = 0.5d0*EcBSE(1) + EcBSE(2) = 1.5d0*EcBSE(1) end if write(*,*) write(*,*)'-------------------------------------------------------------------------------' - write(*,'(2X,A50,F20.10,A3)') 'Tr@BSE@G0T0 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@BSE@G0T0 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 correlation energy (singlet) =',EcBSE(1),' au' + write(*,'(2X,A50,F20.10,A3)') 'Tr@phBSE@G0T0pp correlation energy (triplet) =',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@phBSE@G0T0pp total energy =',ENuc + ERHF + EcBSE(1) + EcBSE(2),' au' write(*,*)'-------------------------------------------------------------------------------' write(*,*) @@ -272,9 +270,9 @@ subroutine G0T0pp(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,ppBSE,si if(doACFDT) then - write(*,*) '------------------------------------------------------' - write(*,*) 'Adiabatic connection version of BSE correlation energy' - write(*,*) '------------------------------------------------------' + write(*,*) '--------------------------------------------------------' + write(*,*) 'Adiabatic connection version of phBSE correlation energy' + write(*,*) '--------------------------------------------------------' write(*,*) if(doXBS) then @@ -284,23 +282,23 @@ subroutine G0T0pp(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,ppBSE,si 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, & - Om2aa,X2aa,Y2aa,rho1aa,rho2aa,ERI_MO,eHF,eGT,EcAC) + Om2aa,X2aa,Y2aa,rho1aa,rho2aa,ERI_MO,eHF,eGT,EcBSE) if(exchange_kernel) then - EcAC(1) = 0.5d0*EcAC(1) - EcAC(2) = 1.5d0*EcAC(2) + EcBSE(1) = 0.5d0*EcBSE(1) + EcBSE(2) = 1.5d0*EcBSE(2) end if write(*,*) write(*,*)'-------------------------------------------------------------------------------' - write(*,'(2X,A50,F20.10,A3)') 'AC@BSE@G0T0 correlation energy (singlet) =',EcAC(1),' au' - write(*,'(2X,A50,F20.10,A3)') 'AC@BSE@G0T0 correlation energy (triplet) =',EcAC(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@BSE@G0T0 total energy =',ENuc + ERHF + EcAC(1) + EcAC(2),' au' + write(*,'(2X,A50,F20.10,A3)') 'AC@phBSE@G0T0pp correlation energy (singlet) =',EcBSE(1),' au' + write(*,'(2X,A50,F20.10,A3)') 'AC@phBSE@G0T0pp correlation energy (triplet) =',EcBSE(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@phBSE@G0T0pp total energy =',ENuc + ERHF + EcBSE(1) + EcBSE(2),' au' write(*,*)'-------------------------------------------------------------------------------' write(*,*) @@ -308,18 +306,18 @@ subroutine G0T0pp(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,ppBSE,si 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, & 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(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0T0 correlation energy (singlet) =',EcppBSE(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@G0T0 correlation energy =',EcppBSE(1) + EcppBSE(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 correlation energy (singlet) =',EcBSE(1),' au' + write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0T0pp correlation energy (triplet) =',EcBSE(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@G0T0pp total energy =',ENuc + ERHF + EcBSE(1) + EcBSE(2),' au' write(*,*)'-------------------------------------------------------------------------------' write(*,*) diff --git a/src/GT/evGTeh.f90 b/src/GT/evGTeh.f90 index 7d2ef01..5072bb0 100644 --- a/src/GT/evGTeh.f90 +++ b/src/GT/evGTeh.f90 @@ -55,7 +55,6 @@ subroutine evGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,d double precision :: Conv double precision :: EcRPA double precision :: EcBSE(nspin) - double precision :: EcAC(nspin) double precision :: EcGM double precision :: alpha double precision,allocatable :: Aph(:,:) @@ -270,14 +269,14 @@ subroutine evGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,d ! 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(*,'(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(*,*) diff --git a/src/GT/evGTpp.f90 b/src/GT/evGTpp.f90 index c564808..acbd3d2 100644 --- a/src/GT/evGTpp.f90 +++ b/src/GT/evGTpp.f90 @@ -54,7 +54,6 @@ subroutine evGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_T double precision :: EcGM double precision :: EcRPA(nspin) double precision :: EcBSE(nspin) - double precision :: EcAC(nspin) double precision,allocatable :: error_diis(:,:) double precision,allocatable :: e_diis(:,:) double precision,allocatable :: eGT(:) @@ -245,10 +244,10 @@ subroutine evGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_T write(*,*) write(*,*)'-------------------------------------------------------------------------------' - write(*,'(2X,A50,F20.10)') 'Tr@BSE@evGT correlation energy (singlet) =',EcBSE(1) - write(*,'(2X,A50,F20.10)') 'Tr@BSE@evGT 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@BSE@evGT total energy =',ENuc + ERHF + EcBSE(1) + EcBSE(2) + write(*,'(2X,A50,F20.10)') 'Tr@phBSE@evGTpp correlation energy (singlet) =',EcBSE(1) + write(*,'(2X,A50,F20.10)') 'Tr@phBSE@evGTpp correlation energy (triplet) =',EcBSE(2) + write(*,'(2X,A50,F20.10)') 'Tr@phBSE@evGTpp correlation energy =',EcBSE(1) + EcBSE(2) + write(*,'(2X,A50,F20.10)') 'Tr@phBSE@evGTpp total energy =',ENuc + ERHF + EcBSE(1) + EcBSE(2) 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, & 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 - EcAC(1) = 0.5d0*EcAC(1) - EcAC(2) = 1.5d0*EcAC(2) + EcBSE(1) = 0.5d0*EcBSE(1) + EcBSE(2) = 1.5d0*EcBSE(2) end if write(*,*) write(*,*)'-------------------------------------------------------------------------------' - write(*,'(2X,A50,F20.10)') 'AC@BSE@evGT correlation energy (singlet) =',EcAC(1) - write(*,'(2X,A50,F20.10)') 'AC@BSE@evGT correlation energy (triplet) =',EcAC(2) - write(*,'(2X,A50,F20.10)') 'AC@BSE@evGT correlation energy =',EcAC(1) + EcAC(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 correlation energy (singlet) =',EcBSE(1) + write(*,'(2X,A50,F20.10)') 'AC@phBSE@evGTpp correlation energy (triplet) =',EcBSE(2) + write(*,'(2X,A50,F20.10)') 'AC@phBSE@evGTpp correlation energy =',EcBSE(1) + EcBSE(2) + write(*,'(2X,A50,F20.10)') 'AC@phBSE@evGTpp total energy =',ENuc + ERHF + EcBSE(1) + EcBSE(2) write(*,*)'-------------------------------------------------------------------------------' write(*,*) diff --git a/src/GT/qsGTpp.f90 b/src/GT/qsGTpp.f90 index 0c0d349..334307b 100644 --- a/src/GT/qsGTpp.f90 +++ b/src/GT/qsGTpp.f90 @@ -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, & 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) :: exchange_kernel logical,intent(in) :: doXBS - logical,intent(in) :: BSE + logical,intent(in) :: dophBSE logical,intent(in) :: TDA_T logical,intent(in) :: TDA 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 :: EcRPA(nspin) double precision :: EcBSE(nspin) - double precision :: EcAC(nspin) double precision :: EcGM double precision :: Conv double precision :: rcond @@ -352,7 +351,7 @@ subroutine qsGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_T ! 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, & 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(*,'(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(*,*) diff --git a/src/GW/G0W0.f90 b/src/GW/G0W0.f90 index da07811..0c86e37 100644 --- a/src/GW/G0W0.f90 +++ b/src/GW/G0W0.f90 @@ -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(*,*) diff --git a/src/GW/evGW.f90 b/src/GW/evGW.f90 index 1c875c9..5fd8178 100644 --- a/src/GW/evGW.f90 +++ b/src/GW/evGW.f90 @@ -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(*,*) diff --git a/src/GW/qsGW.f90 b/src/GW/qsGW.f90 index e486e58..ca2cd2c 100644 --- a/src/GW/qsGW.f90 +++ b/src/GW/qsGW.f90 @@ -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(*,*)