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quack
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This commit is contained in:
Pierre-Francois Loos 2023-11-28 14:44:26 +01:00
parent f89d54c59b
commit 370ddf6c16
7 changed files with 18 additions and 17 deletions
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1
GoHu
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@ -2,6 +2,7 @@
cp input/molecule.Hu input/molecule
cp input/basis.Hu input/basis
cp int/nBas.Hu.dat int/nBas.dat
cp int/ERI.Hu.dat int/ERI.dat
cp int/Kin.Hu.dat int/Kin.dat
cp int/Nuc.Hu.dat int/Nuc.dat

14
src/GW/print_GG0W0.f90
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@ -39,14 +39,14 @@ subroutine print_GG0W0(nBas,nO,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA,EcGM)
enddo
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A60,F15.6,A3)') 'G0W0@GHF HOMO energy =',eGW(HOMO)*HaToeV,' eV'
write(*,'(2X,A60,F15.6,A3)') 'G0W0@GHF LUMO energy =',eGW(LUMO)*HaToeV,' eV'
write(*,'(2X,A60,F15.6,A3)') 'G0W0@GHF HOMO-LUMO gap =',Gap*HaToeV,' eV'
write(*,'(2X,A60,F15.6,A3)') 'G0W0@GHF HOMO energy = ',eGW(HOMO)*HaToeV,' eV'
write(*,'(2X,A60,F15.6,A3)') 'G0W0@GHF LUMO energy = ',eGW(LUMO)*HaToeV,' eV'
write(*,'(2X,A60,F15.6,A3)') 'G0W0@GHF HOMO-LUMO gap = ',Gap*HaToeV,' eV'
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A60,F15.6,A3)') 'phRPA@G0W0@GHF total energy =',ENuc + ERHF + EcRPA,' au'
write(*,'(2X,A60,F15.6,A3)') 'phRPA@G0W0@GHF correlation energy =',EcRPA,' au'
write(*,'(2X,A60,F15.6,A3)') ' GM@G0W0@GHF total energy =',ENuc + ERHF + EcGM,' au'
write(*,'(2X,A60,F15.6,A3)') ' GM@G0W0@GHF correlation energy =',EcGM,' au'
write(*,'(2X,A60,F15.6,A3)') 'phRPA@G0W0@GHF total energy = ',ENuc + ERHF + EcRPA,' au'
write(*,'(2X,A60,F15.6,A3)') 'phRPA@G0W0@GHF correlation energy = ',EcRPA,' au'
write(*,'(2X,A60,F15.6,A3)') ' GM@G0W0@GHF total energy = ',ENuc + ERHF + EcGM,' au'
write(*,'(2X,A60,F15.6,A3)') ' GM@G0W0@GHF correlation energy = ',EcGM,' au'
write(*,*)'-------------------------------------------------------------------------------'
write(*,*)

4
src/GW/print_RG0W0.f90
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@ -43,9 +43,9 @@ subroutine print_RG0W0(nBas,nO,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA,EcGM)
write(*,'(2X,A60,F15.6,A3)') 'G0W0@RHF LUMO energy = ',eGW(LUMO)*HaToeV,' eV'
write(*,'(2X,A60,F15.6,A3)') 'G0W0@RHF HOMO-LUMO gap = ',Gap*HaToeV,' eV'
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A60,F15.6,A3)') 'phRPA@G0W0@RHF total energy = ',ENuc + ERHF + EcRPA,' au'
write(*,'(2X,A60,F15.6,A3)') 'phRPA@G0W0@RHF total energy = ',ENuc + ERHF + EcRPA,' au'
write(*,'(2X,A60,F15.6,A3)') 'phRPA@G0W0@RHF correlation energy = ',EcRPA,' au'
write(*,'(2X,A60,F15.6,A3)') ' GM@G0W0@RHF total energy = ',ENuc + ERHF + EcGM,' au'
write(*,'(2X,A60,F15.6,A3)') ' GM@G0W0@RHF total energy = ',ENuc + ERHF + EcGM,' au'
write(*,'(2X,A60,F15.6,A3)') ' GM@G0W0@RHF correlation energy = ',EcGM,' au'
write(*,*)'-------------------------------------------------------------------------------'
write(*,*)

4
src/GW/print_UG0W0.f90
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@ -63,9 +63,9 @@ subroutine print_UG0W0(nBas,nO,eHF,ENuc,EUHF,SigC,Z,eGW,EcRPA,EcGM)
write(*,'(2X,A60,F15.6,A3)') 'G0W0@UHF HOMO-LUMO gap = ',(minval(LUMO)-maxval(HOMO))*HaToeV,' eV'
write(*,*)'----------------------------------------------------------------'// &
'----------------------------------------------------------------'
write(*,'(2X,A60,F15.6,A3)') 'phRPA@G0W0@UHF total energy = ',ENuc + EUHF + EcRPA,' au'
write(*,'(2X,A60,F15.6,A3)') 'phRPA@G0W0@UHF total energy = ',ENuc + EUHF + EcRPA,' au'
write(*,'(2X,A60,F15.6,A3)') 'phRPA@G0W0@UHF correlation energy = ',EcRPA,' au'
write(*,'(2X,A60,F15.6,A3)') ' GM@G0W0@UHF total energy = ',ENuc + EUHF + sum(EcGM),' au'
write(*,'(2X,A60,F15.6,A3)') ' GM@G0W0@UHF total energy = ',ENuc + EUHF + sum(EcGM),' au'
write(*,'(2X,A60,F15.6,A3)') ' GM@G0W0@UHF correlation energy = ',sum(EcGM),' au'
write(*,*)'----------------------------------------------------------------'// &
'----------------------------------------------------------------'

4
src/GW/print_evGGW.f90
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@ -53,9 +53,9 @@ subroutine print_evGGW(nBas,nO,nSCF,Conv,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA,EcGM)
write(*,'(2X,A60,F15.6,A3)') 'evGW@GHF LUMO energy = ',eGW(LUMO)*HaToeV,' eV'
write(*,'(2X,A60,F15.6,A3)') 'evGW@GHF HOMO-LUMO gap = ',Gap*HaToeV,' eV'
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A60,F15.6,A3)') 'phRPA@evGW@GHF total energy = ',ENuc + ERHF + EcRPA,' au'
write(*,'(2X,A60,F15.6,A3)') 'phRPA@evGW@GHF total energy = ',ENuc + ERHF + EcRPA,' au'
write(*,'(2X,A60,F15.6,A3)') 'phRPA@evGW@GHF correlation energy = ',EcRPA,' au'
write(*,'(2X,A60,F15.6,A3)') ' GM@evGW@GHF total energy = ',ENuc + ERHF + EcGM,' au'
write(*,'(2X,A60,F15.6,A3)') ' GM@evGW@GHF total energy = ',ENuc + ERHF + EcGM,' au'
write(*,'(2X,A60,F15.6,A3)') ' GM@evGW@GHF correlation energy = ',EcGM,' au'
write(*,*)'-------------------------------------------------------------------------------'
write(*,*)

4
src/GW/print_evRGW.f90
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@ -53,9 +53,9 @@ subroutine print_evRGW(nBas,nO,nSCF,Conv,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA,EcGM)
write(*,'(2X,A60,F15.6,A3)') 'evGW@RHF LUMO energy = ',eGW(LUMO)*HaToeV,' eV'
write(*,'(2X,A60,F15.6,A3)') 'evGW@RHF HOMO-LUMO gap = ',Gap*HaToeV,' eV'
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A60,F15.6,A3)') 'phRPA@evGW@RHF total energy = ',ENuc + ERHF + EcRPA,' au'
write(*,'(2X,A60,F15.6,A3)') 'phRPA@evGW@RHF total energy = ',ENuc + ERHF + EcRPA,' au'
write(*,'(2X,A60,F15.6,A3)') 'phRPA@evGW@RHF correlation energy = ',EcRPA,' au'
write(*,'(2X,A60,F15.6,A3)') ' GM@evGW@RHF total energy = ',ENuc + ERHF + EcGM,' au'
write(*,'(2X,A60,F15.6,A3)') ' GM@evGW@RHF total energy = ',ENuc + ERHF + EcGM,' au'
write(*,'(2X,A60,F15.6,A3)') ' GM@evGW@RHF correlation energy = ',EcGM,' au'
write(*,*)'-------------------------------------------------------------------------------'
write(*,*)

4
src/GW/print_evUGW.f90
View File

@ -75,9 +75,9 @@ subroutine print_evUGW(nBas,nO,nSCF,Conv,eHF,ENuc,EUHF,SigC,Z,eGW,EcRPA,EcGM)
write(*,'(2X,A60,F15.6,A3)') 'evGW@UHF HOMO-LUMO gap = ',(minval(LUMO)-maxval(HOMO))*HaToeV,' eV'
write(*,*)'----------------------------------------------------------------'// &
'----------------------------------------------------------------'
write(*,'(2X,A60,F15.6,A3)') 'RPA@evG@UHFW total energy = ',ENuc + EUHF + EcRPA,' au'
write(*,'(2X,A60,F15.6,A3)') 'RPA@evG@UHFW total energy = ',ENuc + EUHF + EcRPA,' au'
write(*,'(2X,A60,F15.6,A3)') 'RPA@evG@UHFW correlation energy = ',EcRPA,' au'
write(*,'(2X,A60,F15.6,A3)') ' GM@evG@UHFW total energy = ',ENuc + EUHF + sum(EcGM),' au'
write(*,'(2X,A60,F15.6,A3)') ' GM@evG@UHFW total energy = ',ENuc + EUHF + sum(EcGM),' au'
write(*,'(2X,A60,F15.6,A3)') ' GM@evG@UHFW correlation energy = ',sum(EcGM),' au'
write(*,*)'----------------------------------------------------------------'// &
'----------------------------------------------------------------'