mirror of https://github.com/pfloos/quack
69 lines
3.3 KiB
Fortran
69 lines
3.3 KiB
Fortran
subroutine print_UG0W0(nBas,nO,eHF,ENuc,EUHF,SigC,Z,eGW,EcRPA,EcGM)
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! Print one-electron energies and other stuff for G0W0
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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(nspin)
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double precision,intent(in) :: ENuc
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double precision,intent(in) :: EUHF
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double precision,intent(in) :: EcRPA
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double precision,intent(in) :: EcGM(nspin)
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double precision,intent(in) :: eHF(nBas,nspin)
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double precision,intent(in) :: SigC(nBas,nspin)
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double precision,intent(in) :: Z(nBas,nspin)
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double precision,intent(in) :: eGW(nBas,nspin)
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integer :: p
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integer :: ispin
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double precision :: eHOMO(nspin)
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double precision :: eLUMO(nspin)
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double precision :: Gap
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! HOMO and LUMO
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do ispin=1,nspin
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eHOMO(ispin) = maxval(eGW(1:nO(ispin),ispin))
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eLUMO(ispin) = minval(eGW(nO(ispin)+1:nBas,ispin))
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end do
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Gap = minval(eLUMO) -maxval(eHOMO)
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! Dump results
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write(*,*)'----------------------------------------------------------------'// &
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'----------------------------------------------------------------'
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write(*,*)' G0W0@UHF calculation '
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write(*,*)'----------------------------------------------------------------'// &
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'----------------------------------------------------------------'
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write(*,'(A1,A3,A1,A30,A1,A30,A1,A30,A1,A30,A1)') &
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'|',' ','|','e_HF (eV) ','|','Sig_GW (eV) ','|','Z ','|','e_GW (eV) ','|'
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write(*,'(A1,A3,A1,2A15,A1,2A15,A1,2A15,A1,2A15,A1)') &
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'|','#','|','up ','dw ','|','up ','dw ','|','up ','dw ','|','up ','dw ','|'
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write(*,*)'----------------------------------------------------------------'// &
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'----------------------------------------------------------------'
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do p=1,nBas
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write(*,'(A1,I3,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1)') &
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'|',p,'|',eHF(p,1)*HaToeV,eHF(p,2)*HaToeV,'|',SigC(p,1)*HaToeV,SigC(p,2)*HaToeV,'|', &
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Z(p,1),Z(p,2),'|',eGW(p,1)*HaToeV,eGW(p,2)*HaToeV,'|'
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end do
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write(*,*)'----------------------------------------------------------------'// &
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'----------------------------------------------------------------'
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write(*,'(2X,A60,F15.6,A3)') 'G0W0@UHF HOMO energy = ',maxval(eHOMO)*HaToeV,' eV'
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write(*,'(2X,A60,F15.6,A3)') 'G0W0@UHF LUMO energy = ',minval(eLUMO)*HaToeV,' eV'
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write(*,'(2X,A60,F15.6,A3)') 'G0W0@UHF HOMO-LUMO gap = ',Gap*HaToeV,' eV'
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write(*,*)'----------------------------------------------------------------'// &
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'----------------------------------------------------------------'
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write(*,'(2X,A60,F15.6,A3)') 'phRPA@G0W0@UHF total energy = ',ENuc + EUHF + EcRPA,' au'
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write(*,'(2X,A60,F15.6,A3)') 'phRPA@G0W0@UHF correlation energy = ',EcRPA,' au'
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write(*,'(2X,A60,F15.6,A3)') ' GM@G0W0@UHF total energy = ',ENuc + EUHF + sum(EcGM),' au'
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write(*,'(2X,A60,F15.6,A3)') ' GM@G0W0@UHF correlation energy = ',sum(EcGM),' au'
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write(*,*)'----------------------------------------------------------------'// &
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'----------------------------------------------------------------'
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write(*,*)
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end subroutine
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