From 6061f1b5074b066058943bae6d7c7204ff45ebae Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Tue, 3 Nov 2020 22:07:16 +0100 Subject: [PATCH] clean up print GW --- input/methods | 2 +- src/MBPT/print_G0W0.f90 | 31 +++++++++++++++++-------------- src/MBPT/print_UG0W0.f90 | 20 ++++++++++---------- src/MBPT/print_evGW.f90 | 22 +++++++++++----------- src/MBPT/print_evUGW.f90 | 14 +++++++------- src/MBPT/print_qsGW.f90 | 34 +++++++++++++++++----------------- src/MBPT/print_qsUGW.f90 | 14 +++++++------- 7 files changed, 70 insertions(+), 67 deletions(-) diff --git a/input/methods b/input/methods index af2bd81..45d00ca 100644 --- a/input/methods +++ b/input/methods @@ -13,7 +13,7 @@ # G0F2 evGF2 G0F3 evGF3 F F F F # G0W0* evGW* qsGW* - F F T + T F F # G0T0 evGT qsGT F F F # MCMP2 diff --git a/src/MBPT/print_G0W0.f90 b/src/MBPT/print_G0W0.f90 index 782643b..ec3f0a9 100644 --- a/src/MBPT/print_G0W0.f90 +++ b/src/MBPT/print_G0W0.f90 @@ -1,4 +1,4 @@ -subroutine print_G0W0(nBas,nO,e,ENuc,EHF,SigmaC,Z,eGW,EcRPA,EcGM) +subroutine print_G0W0(nBas,nO,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA,EcGM) ! Print one-electron energies and other stuff for G0W0 @@ -7,12 +7,15 @@ subroutine print_G0W0(nBas,nO,e,ENuc,EHF,SigmaC,Z,eGW,EcRPA,EcGM) integer,intent(in) :: nBas,nO double precision,intent(in) :: ENuc - double precision,intent(in) :: EHF + double precision,intent(in) :: ERHF double precision,intent(in) :: EcRPA double precision,intent(in) :: EcGM - double precision,intent(in) :: e(nBas),SigmaC(nBas),Z(nBas),eGW(nBas) + double precision,intent(in) :: eHF(nBas) + double precision,intent(in) :: SigC(nBas) + double precision,intent(in) :: Z(nBas) + double precision,intent(in) :: eGW(nBas) - integer :: x,HOMO,LUMO + integer :: p,HOMO,LUMO double precision :: Gap ! HOMO and LUMO @@ -27,23 +30,23 @@ subroutine print_G0W0(nBas,nO,e,ENuc,EHF,SigmaC,Z,eGW,EcRPA,EcGM) write(*,*)' One-shot G0W0 calculation' write(*,*)'-------------------------------------------------------------------------------' write(*,'(1X,A1,1X,A3,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X)') & - '|','#','|','e_HF (eV)','|','Sigma_c (eV)','|','Z','|','e_QP (eV)','|' + '|','#','|','e_HF (eV)','|','Sig_c (eV)','|','Z','|','e_QP (eV)','|' write(*,*)'-------------------------------------------------------------------------------' - do x=1,nBas + do p=1,nBas write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X)') & - '|',x,'|',e(x)*HaToeV,'|',SigmaC(x)*HaToeV,'|',Z(x),'|',eGW(x)*HaToeV,'|' + '|',p,'|',eHF(p)*HaToeV,'|',SigC(p)*HaToeV,'|',Z(p),'|',eGW(p)*HaToeV,'|' enddo write(*,*)'-------------------------------------------------------------------------------' - write(*,'(2X,A30,F15.6)') 'G0W0 HOMO energy (eV):',eGW(HOMO)*HaToeV - write(*,'(2X,A30,F15.6)') 'G0W0 LUMO energy (eV):',eGW(LUMO)*HaToeV - write(*,'(2X,A30,F15.6)') 'G0W0 HOMO-LUMO gap (eV):',Gap*HaToeV + write(*,'(2X,A30,F15.6,A3)') 'G0W0 HOMO energy:',eGW(HOMO)*HaToeV,' eV' + write(*,'(2X,A30,F15.6,A3)') 'G0W0 LUMO energy:',eGW(LUMO)*HaToeV,' eV' + write(*,'(2X,A30,F15.6,A3)') 'G0W0 HOMO-LUMO gap :',Gap*HaToeV,' eV' write(*,*)'-------------------------------------------------------------------------------' - write(*,'(2X,A30,F15.6)') 'RPA@G0W0 total energy =',ENuc + EHF + EcRPA - write(*,'(2X,A30,F15.6)') 'RPA@G0W0 correlation energy =',EcRPA - write(*,'(2X,A30,F15.6)') 'GM@G0W0 total energy =',ENuc + EHF + EcGM - write(*,'(2X,A30,F15.6)') 'GM@G0W0 correlation energy =',EcGM + write(*,'(2X,A30,F15.6,A3)') 'RPA@G0W0 total energy :',ENuc + ERHF + EcRPA,' au' + write(*,'(2X,A30,F15.6,A3)') 'RPA@G0W0 correlation energy:',EcRPA,' au' + write(*,'(2X,A30,F15.6,A3)') 'GM@G0W0 total energy :',ENuc + ERHF + EcGM,' au' + write(*,'(2X,A30,F15.6,A3)') 'GM@G0W0 correlation energy:',EcGM,' au' write(*,*)'-------------------------------------------------------------------------------' write(*,*) diff --git a/src/MBPT/print_UG0W0.f90 b/src/MBPT/print_UG0W0.f90 index 0e8092e..1305461 100644 --- a/src/MBPT/print_UG0W0.f90 +++ b/src/MBPT/print_UG0W0.f90 @@ -1,4 +1,4 @@ -subroutine print_UG0W0(nBas,nO,e,ENuc,EHF,SigC,Z,eGW,EcRPA) +subroutine print_UG0W0(nBas,nO,eHF,ENuc,EUHF,SigC,Z,eGW,EcRPA) ! Print one-electron energies and other stuff for G0W0 @@ -8,9 +8,9 @@ subroutine print_UG0W0(nBas,nO,e,ENuc,EHF,SigC,Z,eGW,EcRPA) integer,intent(in) :: nBas integer,intent(in) :: nO(nspin) double precision,intent(in) :: ENuc - double precision,intent(in) :: EHF + double precision,intent(in) :: EUHF double precision,intent(in) :: EcRPA - double precision,intent(in) :: e(nBas,nspin) + double precision,intent(in) :: eHF(nBas,nspin) double precision,intent(in) :: SigC(nBas,nspin) double precision,intent(in) :: Z(nBas,nspin) double precision,intent(in) :: eGW(nBas,nspin) @@ -30,7 +30,7 @@ subroutine print_UG0W0(nBas,nO,e,ENuc,EHF,SigC,Z,eGW,EcRPA) Gap(ispin) = LUMO(ispin) - HOMO(ispin) else HOMO(ispin) = 0d0 - LUMO(ispin) = e(1,ispin) + LUMO(ispin) = eGW(1,ispin) Gap(ispin) = 0d0 end if end do @@ -51,19 +51,19 @@ subroutine print_UG0W0(nBas,nO,e,ENuc,EHF,SigC,Z,eGW,EcRPA) do p=1,nBas write(*,'(A1,I3,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1)') & - '|',p,'|',e(p,1)*HaToeV,e(p,2)*HaToeV,'|',SigC(p,1)*HaToeV,SigC(p,2)*HaToeV,'|', & + '|',p,'|',eHF(p,1)*HaToeV,eHF(p,2)*HaToeV,'|',SigC(p,1)*HaToeV,SigC(p,2)*HaToeV,'|', & Z(p,1),Z(p,2),'|',eGW(p,1)*HaToeV,eGW(p,2)*HaToeV,'|' enddo write(*,*)'-------------------------------------------------------------------------------& -------------------------------------------------' - write(*,'(2X,A30,F15.6)') 'G0W0 HOMO energy (eV):',maxval(HOMO(:))*HaToeV - write(*,'(2X,A30,F15.6)') 'G0W0 LUMO energy (eV):',minval(LUMO(:))*HaToeV - write(*,'(2X,A30,F15.6)') 'G0W0 HOMO-LUMO gap (eV):',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV + write(*,'(2X,A30,F15.6,A3)') 'UG0W0 HOMO energy:',maxval(HOMO(:))*HaToeV,' eV' + write(*,'(2X,A30,F15.6,A3)') 'UG0W0 LUMO energy:',minval(LUMO(:))*HaToeV,' eV' + write(*,'(2X,A30,F15.6,A3)') 'UG0W0 HOMO-LUMO gap :',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV,' eV' write(*,*)'-------------------------------------------------------------------------------& -------------------------------------------------' - write(*,'(2X,A30,F15.6)') 'RPA@G0W0 total energy =',ENuc + EHF + EcRPA - write(*,'(2X,A30,F15.6)') 'RPA@G0W0 correlation energy =',EcRPA + write(*,'(2X,A30,F15.6,A3)') 'RPA@UG0W0 total energy :',ENuc + EUHF + EcRPA,' au' + write(*,'(2X,A30,F15.6,A3)') 'RPA@UG0W0 correlation energy:',EcRPA,' au' write(*,*)'-------------------------------------------------------------------------------& -------------------------------------------------' write(*,*) diff --git a/src/MBPT/print_evGW.f90 b/src/MBPT/print_evGW.f90 index 8db2956..02b7677 100644 --- a/src/MBPT/print_evGW.f90 +++ b/src/MBPT/print_evGW.f90 @@ -1,4 +1,4 @@ -subroutine print_evGW(nBas,nO,nSCF,Conv,e,ENuc,EHF,SigC,Z,eGW,EcRPA,EcGM) +subroutine print_evGW(nBas,nO,nSCF,Conv,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA,EcGM) ! Print one-electron energies and other stuff for evGW @@ -7,9 +7,9 @@ subroutine print_evGW(nBas,nO,nSCF,Conv,e,ENuc,EHF,SigC,Z,eGW,EcRPA,EcGM) integer,intent(in) :: nBas,nO,nSCF double precision,intent(in) :: ENuc - double precision,intent(in) :: EHF + double precision,intent(in) :: ERHF double precision,intent(in) :: Conv - double precision,intent(in) :: e(nBas) + double precision,intent(in) :: eHF(nBas) double precision,intent(in) :: SigC(nBas) double precision,intent(in) :: Z(nBas) double precision,intent(in) :: eGW(nBas) @@ -40,21 +40,21 @@ subroutine print_evGW(nBas,nO,nSCF,Conv,e,ENuc,EHF,SigC,Z,eGW,EcRPA,EcGM) do p=1,nBas write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X)') & - '|',p,'|',e(p)*HaToeV,'|',SigC(p)*HaToeV,'|',Z(p),'|',eGW(p)*HaToeV,'|' + '|',p,'|',eHF(p)*HaToeV,'|',SigC(p)*HaToeV,'|',Z(p),'|',eGW(p)*HaToeV,'|' enddo write(*,*)'-------------------------------------------------------------------------------' write(*,'(2X,A10,I3)') 'Iteration ',nSCF write(*,'(2X,A14,F15.5)')'Convergence = ',Conv write(*,*)'-------------------------------------------------------------------------------' - write(*,'(2X,A30,F15.6)') 'evGW HOMO energy (eV):',eGW(HOMO)*HaToeV - write(*,'(2X,A30,F15.6)') 'evGW LUMO energy (eV):',eGW(LUMO)*HaToeV - write(*,'(2X,A30,F15.6)') 'evGW HOMO-LUMO gap (eV):',Gap*HaToeV + write(*,'(2X,A30,F15.6,A3)') 'evGW HOMO energy:',eGW(HOMO)*HaToeV,' eV' + write(*,'(2X,A30,F15.6,A3)') 'evGW LUMO energy:',eGW(LUMO)*HaToeV,' eV' + write(*,'(2X,A30,F15.6,A3)') 'evGW HOMO-LUMO gap :',Gap*HaToeV,' eV' write(*,*)'-------------------------------------------------------------------------------' - write(*,'(2X,A30,F15.6)') 'RPA@evGW total energy =',ENuc + EHF + EcRPA - write(*,'(2X,A30,F15.6)') 'RPA@evGW correlation energy =',EcRPA - write(*,'(2X,A30,F15.6)') 'GM@evGW total energy =',ENuc + EHF + EcGM - write(*,'(2X,A30,F15.6)') 'GM@evGW correlation energy =',EcGM + write(*,'(2X,A30,F15.6,A3)') 'RPA@evGW total energy :',ENuc + ERHF + EcRPA,' au' + write(*,'(2X,A30,F15.6,A3)') 'RPA@evGW correlation energy:',EcRPA,' au' + write(*,'(2X,A30,F15.6,A3)') 'GM@evGW total energy :',ENuc + ERHF + EcGM,' au' + write(*,'(2X,A30,F15.6,A3)') 'GM@evGW correlation energy:',EcGM,' au' write(*,*)'-------------------------------------------------------------------------------' write(*,*) diff --git a/src/MBPT/print_evUGW.f90 b/src/MBPT/print_evUGW.f90 index 7a8f23b..d52e43a 100644 --- a/src/MBPT/print_evUGW.f90 +++ b/src/MBPT/print_evUGW.f90 @@ -1,4 +1,4 @@ -subroutine print_evUGW(nBas,nO,nSCF,Conv,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA) +subroutine print_evUGW(nBas,nO,nSCF,Conv,eHF,ENuc,EUHF,SigC,Z,eGW,EcRPA) ! Print one-electron energies and other stuff for evGW @@ -9,7 +9,7 @@ subroutine print_evUGW(nBas,nO,nSCF,Conv,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA) integer,intent(in) :: nO(nspin) integer,intent(in) :: nSCF double precision,intent(in) :: ENuc - double precision,intent(in) :: ERHF + double precision,intent(in) :: EUHF double precision,intent(in) :: EcRPA double precision,intent(in) :: Conv double precision,intent(in) :: eHF(nBas,nspin) @@ -67,13 +67,13 @@ subroutine print_evUGW(nBas,nO,nSCF,Conv,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA) write(*,'(2X,A14,F15.5)')'Convergence = ',Conv write(*,*)'-------------------------------------------------------------------------------& -------------------------------------------------' - write(*,'(2X,A30,F15.6)') 'evGW HOMO energy (eV):',maxval(HOMO(:))*HaToeV - write(*,'(2X,A30,F15.6)') 'evGW LUMO energy (eV):',minval(LUMO(:))*HaToeV - write(*,'(2X,A30,F15.6)') 'evGW HOMO-LUMO gap (eV):',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV + write(*,'(2X,A30,F15.6,A3)') 'evGW HOMO energy:',maxval(HOMO(:))*HaToeV,' eV' + write(*,'(2X,A30,F15.6,A3)') 'evGW LUMO energy:',minval(LUMO(:))*HaToeV,' eV' + write(*,'(2X,A30,F15.6,A3)') 'evGW HOMO-LUMO gap :',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV,' eV' write(*,*)'-------------------------------------------------------------------------------& -------------------------------------------------' - write(*,'(2X,A30,F15.6)') 'RPA@evGW total energy =',ENuc + ERHF + EcRPA - write(*,'(2X,A30,F15.6)') 'RPA@evGW correlation energy =',EcRPA + write(*,'(2X,A30,F15.6,A3)') 'RPA@evGW total energy :',ENuc + EUHF + EcRPA,' au' + write(*,'(2X,A30,F15.6,A3)') 'RPA@evGW correlation energy:',EcRPA,' au' write(*,*)'-------------------------------------------------------------------------------& -------------------------------------------------' write(*,*) diff --git a/src/MBPT/print_qsGW.f90 b/src/MBPT/print_qsGW.f90 index ecf6224..bbfd703 100644 --- a/src/MBPT/print_qsGW.f90 +++ b/src/MBPT/print_qsGW.f90 @@ -62,14 +62,14 @@ subroutine print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,ENuc,P,T,V,J,K,F,SigC,Z write(*,'(2X,A10,I3)') 'Iteration ',nSCF write(*,'(2X,A19,F15.5)')'max(|FPS - SPF|) = ',Conv write(*,*)'-------------------------------------------' - write(*,'(2X,A30,F15.6)') 'qsGW HOMO energy (eV):',eGW(HOMO)*HaToeV - write(*,'(2X,A30,F15.6)') 'qsGW LUMO energy (eV):',eGW(LUMO)*HaToeV - write(*,'(2X,A30,F15.6)') 'qsGW HOMO-LUMO gap (eV):',Gap*HaToeV + write(*,'(2X,A30,F15.6,A3)') 'qsGW HOMO energy:',eGW(HOMO)*HaToeV,' eV' + write(*,'(2X,A30,F15.6,A3)') 'qsGW LUMO energy:',eGW(LUMO)*HaToeV,' eV' + write(*,'(2X,A30,F15.6,A3)') 'qsGW HOMO-LUMO gap :',Gap*HaToeV,' eV' write(*,*)'-------------------------------------------' - write(*,'(2X,A30,F15.6)') 'qsGW total energy =',EqsGW + ENuc - write(*,'(2X,A30,F15.6)') 'qsGW exchange energy =',Ex - write(*,'(2X,A30,F15.6)') 'qsGW correlation energy =',Ec - write(*,'(2X,A30,F15.6)') 'RPA@qsGW correlation energy =',EcRPA + write(*,'(2X,A30,F15.6,A3)') 'qsGW total energy :',EqsGW + ENuc,' au' + write(*,'(2X,A30,F15.6,A3)') 'qsGW exchange energy :',Ex,' au' + write(*,'(2X,A30,F15.6,A3)') 'qsGW correlation energy :',Ec,' au' + write(*,'(2X,A30,F15.6,A3)') 'RPA@qsGW correlation energy:',EcRPA,' au' write(*,*)'-------------------------------------------' write(*,*) @@ -81,18 +81,18 @@ subroutine print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,ENuc,P,T,V,J,K,F,SigC,Z write(*,'(A50)') '---------------------------------------' write(*,'(A32)') ' Summary ' write(*,'(A50)') '---------------------------------------' - write(*,'(A32,1X,F16.10)') ' One-electron energy ',ET + EV - write(*,'(A32,1X,F16.10)') ' Kinetic energy ',ET - write(*,'(A32,1X,F16.10)') ' Potential energy ',EV + write(*,'(A32,1X,F16.10,A3)') ' One-electron energy: ',ET + EV,' au' + write(*,'(A32,1X,F16.10,A3)') ' Kinetic energy: ',ET,' au' + write(*,'(A32,1X,F16.10,A3)') ' Potential energy: ',EV,' au' write(*,'(A50)') '---------------------------------------' - write(*,'(A32,1X,F16.10)') ' Two-electron energy ',EJ + Ex - write(*,'(A32,1X,F16.10)') ' Coulomb energy ',EJ - write(*,'(A32,1X,F16.10)') ' Exchange energy ',Ex - write(*,'(A32,1X,F16.10)') ' Correlation energy ',Ec + write(*,'(A32,1X,F16.10,A3)') ' Two-electron energy: ',EJ + Ex,' au' + write(*,'(A32,1X,F16.10,A3)') ' Coulomb energy: ',EJ,' au' + write(*,'(A32,1X,F16.10,A3)') ' Exchange energy: ',Ex,' au' + write(*,'(A32,1X,F16.10,A3)') ' Correlation energy: ',Ec,' au' write(*,'(A50)') '---------------------------------------' - write(*,'(A32,1X,F16.10)') ' Electronic energy ',EqsGW - write(*,'(A32,1X,F16.10)') ' Nuclear repulsion ',ENuc - write(*,'(A32,1X,F16.10)') ' qsGW energy ',ENuc + EqsGW + write(*,'(A32,1X,F16.10,A3)') ' Electronic energy: ',EqsGW,' au' + write(*,'(A32,1X,F16.10,A3)') ' Nuclear repulsion: ',ENuc,' au' + write(*,'(A32,1X,F16.10,A3)') ' qsGW energy: ',ENuc + EqsGW,' au' write(*,'(A50)') '---------------------------------------' write(*,'(A35)') ' Dipole moment (Debye) ' write(*,'(10X,4A10)') 'X','Y','Z','Tot.' diff --git a/src/MBPT/print_qsUGW.f90 b/src/MBPT/print_qsUGW.f90 index a779af9..d6413bd 100644 --- a/src/MBPT/print_qsUGW.f90 +++ b/src/MBPT/print_qsUGW.f90 @@ -95,15 +95,15 @@ subroutine print_qsUGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,cGW,PGW,Ov,T,V,J,K, & write(*,'(2X,A19,F15.5)')'max(|FPS - SPF|) = ',Conv write(*,*)'-------------------------------------------------------------------------------& -------------------------------------------------' - write(*,'(2X,A30,F15.6)') 'qsUGW HOMO energy (eV):',maxval(HOMO(:))*HaToeV - write(*,'(2X,A30,F15.6)') 'qsUGW LUMO energy (eV):',minval(LUMO(:))*HaToeV - write(*,'(2X,A30,F15.6)') 'qsUGW HOMO-LUMO gap (eV):',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV + write(*,'(2X,A30,F15.6,A3)') 'qsUGW HOMO energy:',maxval(HOMO(:))*HaToeV,' eV' + write(*,'(2X,A30,F15.6,A3)') 'qsUGW LUMO energy:',minval(LUMO(:))*HaToeV,' eV' + write(*,'(2X,A30,F15.6,A3)') 'qsUGW HOMO-LUMO gap :',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV,' eV' write(*,*)'-------------------------------------------------------------------------------& -------------------------------------------------' - write(*,'(2X,A30,F15.6)') ' qsUGW total energy =',EqsGW + ENuc - write(*,'(2X,A30,F15.6)') ' qsUGW exchange energy =',sum(Ex(:)) - write(*,'(2X,A30,F15.6)') ' qsUGW correlation energy =',sum(Ec(:)) - write(*,'(2X,A30,F15.6)') 'RPA@qsUGW correlation energy =',EcRPA + write(*,'(2X,A30,F15.6,A3)') ' qsUGW total energy:',EqsGW + ENuc,' au' + write(*,'(2X,A30,F15.6,A3)') ' qsUGW exchange energy:',sum(Ex(:)),' au' + write(*,'(2X,A30,F15.6,A3)') ' qsUGW correlation energy:',sum(Ec(:)),' au' + write(*,'(2X,A30,F15.6,A3)') 'RPA@qsUGW correlation energy:',EcRPA,' au' write(*,*)'-------------------------------------------------------------------------------& -------------------------------------------------' write(*,*)