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https://github.com/pfloos/quack
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56 lines
2.3 KiB
Fortran
56 lines
2.3 KiB
Fortran
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subroutine print_SOSEX(nBas,nO,eHF,ENuc,ERHF,SigC,Z,eSOSEX,EcRPA,EcGM)
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! Print one-electron energies and other stuff for SOSEX
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implicit none
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include 'parameters.h'
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integer,intent(in) :: nBas,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) :: EcRPA
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double precision,intent(in) :: EcGM
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double precision,intent(in) :: eHF(nBas)
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double precision,intent(in) :: SigC(nBas)
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double precision,intent(in) :: Z(nBas)
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double precision,intent(in) :: eSOSEX(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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Gap = eSOSEX(LUMO)-eSOSEX(HOMO)
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! Dump results
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)' One-shot SOSEX 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_c (eV)','|','Z','|','e_QP (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,'|',SigC(p)*HaToeV,'|',Z(p),'|',eSOSEX(p)*HaToeV,'|'
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enddo
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A30,F15.6,A3)') 'SOSEX HOMO energy:',eSOSEX(HOMO)*HaToeV,' eV'
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write(*,'(2X,A30,F15.6,A3)') 'SOSEX LUMO energy:',eSOSEX(LUMO)*HaToeV,' eV'
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write(*,'(2X,A30,F15.6,A3)') 'SOSEX HOMO-LUMO gap :',Gap*HaToeV,' eV'
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A30,F15.6,A3)') 'RPA@SOSEX total energy :',ENuc + ERHF + EcRPA,' au'
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write(*,'(2X,A30,F15.6,A3)') 'RPA@SOSEX correlation energy:',EcRPA,' au'
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write(*,'(2X,A30,F15.6,A3)') 'GM@SOSEX total energy :',ENuc + ERHF + EcGM,' au'
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write(*,'(2X,A30,F15.6,A3)') 'GM@SOSEX correlation energy:',EcGM,' au'
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)
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end subroutine print_SOSEX
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