diff --git a/GoHu b/GoHu index 94f697d..f795b6b 100755 --- a/GoHu +++ b/GoHu @@ -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 diff --git a/src/GW/print_GG0W0.f90 b/src/GW/print_GG0W0.f90 index 0acc608..0bf83ef 100644 --- a/src/GW/print_GG0W0.f90 +++ b/src/GW/print_GG0W0.f90 @@ -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(*,*) diff --git a/src/GW/print_RG0W0.f90 b/src/GW/print_RG0W0.f90 index 0d9215f..bc9ea28 100644 --- a/src/GW/print_RG0W0.f90 +++ b/src/GW/print_RG0W0.f90 @@ -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(*,*) diff --git a/src/GW/print_UG0W0.f90 b/src/GW/print_UG0W0.f90 index b50ea11..caafa6e 100644 --- a/src/GW/print_UG0W0.f90 +++ b/src/GW/print_UG0W0.f90 @@ -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(*,*)'----------------------------------------------------------------'// & '----------------------------------------------------------------' diff --git a/src/GW/print_evGGW.f90 b/src/GW/print_evGGW.f90 index 39f7858..2fd8550 100644 --- a/src/GW/print_evGGW.f90 +++ b/src/GW/print_evGGW.f90 @@ -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(*,*) diff --git a/src/GW/print_evRGW.f90 b/src/GW/print_evRGW.f90 index 5cfa746..21e9edc 100644 --- a/src/GW/print_evRGW.f90 +++ b/src/GW/print_evRGW.f90 @@ -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(*,*) diff --git a/src/GW/print_evUGW.f90 b/src/GW/print_evUGW.f90 index 2b65cdd..e182663 100644 --- a/src/GW/print_evUGW.f90 +++ b/src/GW/print_evUGW.f90 @@ -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(*,*)'----------------------------------------------------------------'// & '----------------------------------------------------------------'