mirror of https://github.com/pfloos/quack
65 lines
2.8 KiB
Fortran
65 lines
2.8 KiB
Fortran
subroutine print_RG0T0pp(nBas,nO,eHF,ENuc,ERHF,SigT,Z,eGT,EcGM,EcRPA)
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! Print one-electron energies and other stuff for G0T0
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implicit none
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include 'parameters.h'
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integer,intent(in) :: nBas
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integer,intent(in) :: nO
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double precision,intent(in) :: ENuc
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double precision,intent(in) :: ERHF
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double precision,intent(in) :: EcGM
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double precision,intent(in) :: EcRPA(nspin)
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double precision,intent(in) :: eHF(nBas)
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double precision,intent(in) :: SigT(nBas)
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double precision,intent(in) :: Z(nBas)
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double precision,intent(in) :: eGT(nBas)
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integer :: p,HOMO,LUMO
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double precision :: Gap
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! HOMO and LUMO
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HOMO = nO
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LUMO = HOMO + 1
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if(nBas >= LUMO) then
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Gap = eGT(LUMO) - eGT(HOMO)
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else
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Gap = 0d0
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end if
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! Dump results
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)' G0T0pp@RHF calculation '
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(1X,A1,1X,A3,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X)') &
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'|','#','|','e_HF (eV)','|','Sig_GTpp (eV)','|','Z','|','e_GTpp (eV)','|'
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write(*,*)'-------------------------------------------------------------------------------'
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do p=1,nBas
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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)') &
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'|',p,'|',eHF(p)*HaToeV,'|',SigT(p)*HaToeV,'|',Z(p),'|',eGT(p)*HaToeV,'|'
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enddo
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A60,F15.6,A3)') 'G0T0pp@RHF HOMO energy = ',eGT(HOMO)*HaToeV,' eV'
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write(*,'(2X,A60,F15.6,A3)') 'G0T0pp@RHF LUMO energy = ',eGT(LUMO)*HaToeV,' eV'
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write(*,'(2X,A60,F15.6,A3)') 'G0T0pp@RHF HOMO-LUMO gap = ',Gap*HaToeV,' eV'
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A60,F15.6,A3)') 'ppRPA@G0T0pp@RHF correlation energy (singlet) = ',EcRPA(1),' au'
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write(*,'(2X,A60,F15.6,A3)') 'ppRPA@G0T0pp@RHF correlation energy (triplet) = ',EcRPA(2),' au'
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write(*,'(2X,A60,F15.6,A3)') 'ppRPA@G0T0pp@RHF correlation energy = ',sum(EcRPA),' au'
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write(*,'(2X,A60,F15.6,A3)') 'ppRPA@G0T0pp@RHF total energy = ',ENuc + ERHF + sum(EcRPA),' au'
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write(*,'(2X,A60,F15.6,A3)') ' GM@G0T0pp@RHF correlation energy = ',EcGM,' au'
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write(*,'(2X,A60,F15.6,A3)') ' GM@G0T0pp@RHF total energy = ',ENuc + ERHF + EcGM,' au'
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)
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end subroutine
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