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https://github.com/pfloos/quack
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60 lines
2.5 KiB
Fortran
60 lines
2.5 KiB
Fortran
subroutine print_evGF2(nBas,nO,nSCF,Conv,eHF,Sig,Z,eGF2,ENuc,ERHF,Ec)
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! Print one-electron energies and other stuff for G0F2
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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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integer,intent(in) :: nSCF
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double precision,intent(in) :: Conv
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double precision,intent(in) :: eHF(nBas)
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double precision,intent(in) :: Sig(nBas)
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double precision,intent(in) :: eGF2(nBas)
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double precision,intent(in) :: Z(nBas)
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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) :: Ec
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integer :: p
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integer :: HOMO
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integer :: 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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Gap = eGF2(LUMO) - eGF2(HOMO)
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! Dump results
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write(*,*)'--------------------------------------------------------------------------'
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write(*,*)' Frequency-dependent evGF2 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,A10,1X,A1,1X)') &
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'|','#','|','e_HF (eV)','|','Sigma (eV)','|','e_evGF2 (eV)','|','Z','|'
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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,F10.6,1X,A1,1X)') &
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'|',p,'|',eHF(p)*HaToeV,'|',Sig(p)*HaToeV,'|',eGF2(p)*HaToeV,'|',Z(p),'|'
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enddo
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write(*,*)'-------------------------------------------------------------'
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write(*,'(2X,A10,I3)') 'Iteration ',nSCF
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write(*,'(2X,A14,F15.5)')'Convergence = ',Conv
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write(*,*)'--------------------------------------------------------------------------'
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write(*,'(2X,A30,F15.6)') 'evGF2 HOMO energy (eV):',eGF2(HOMO)*HaToeV
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write(*,'(2X,A30,F15.6)') 'evGF2 LUMO energy (eV):',eGF2(LUMO)*HaToeV
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write(*,'(2X,A30,F15.6)') 'evGF2 HOMO-LUMO gap (eV):',Gap*HaToeV
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write(*,*)'--------------------------------------------------------------------------'
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write(*,'(2X,A30,F15.6,A3)') 'evGF2 total energy :',ENuc + ERHF + Ec,' au'
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write(*,'(2X,A30,F15.6,A3)') 'evGF2 correlation energy:',Ec,' au'
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)
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end subroutine print_evGF2
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