2020-11-03 22:07:16 +01:00
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subroutine print_evGW(nBas,nO,nSCF,Conv,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA,EcGM)
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2019-03-19 10:13:33 +01:00
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! Print one-electron energies and other stuff for evGW
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implicit none
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include 'parameters.h'
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integer,intent(in) :: nBas,nO,nSCF
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2019-05-04 17:13:50 +02:00
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double precision,intent(in) :: ENuc
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2020-11-03 22:07:16 +01:00
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double precision,intent(in) :: ERHF
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2020-09-24 11:56:06 +02:00
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double precision,intent(in) :: Conv
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2020-11-03 22:07:16 +01:00
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double precision,intent(in) :: eHF(nBas)
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2020-09-24 11:56:06 +02:00
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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) :: eGW(nBas)
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double precision,intent(in) :: EcRPA
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double precision,intent(in) :: EcGM
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integer :: p,HOMO,LUMO
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2019-03-19 10:13:33 +01:00
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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 = eGW(LUMO)-eGW(HOMO)
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! Dump results
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write(*,*)'-------------------------------------------------------------------------------'
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if(nSCF < 10) then
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write(*,'(1X,A21,I1,A1,I1,A12)')' Self-consistent evG',nSCF,'W',nSCF,' calculation'
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else
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write(*,'(1X,A21,I2,A1,I2,A12)')' Self-consistent evG',nSCF,'W',nSCF,' calculation'
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endif
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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)','|','Sigma_c (eV)','|','Z','|','e_QP (eV)','|'
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write(*,*)'-------------------------------------------------------------------------------'
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2020-09-24 11:56:06 +02:00
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do p=1,nBas
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2019-03-19 10:13:33 +01:00
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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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2020-11-03 22:07:16 +01:00
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'|',p,'|',eHF(p)*HaToeV,'|',SigC(p)*HaToeV,'|',Z(p),'|',eGW(p)*HaToeV,'|'
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2019-03-19 10:13:33 +01:00
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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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2020-11-03 22:07:16 +01:00
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write(*,'(2X,A30,F15.6,A3)') 'evGW HOMO energy:',eGW(HOMO)*HaToeV,' eV'
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write(*,'(2X,A30,F15.6,A3)') 'evGW LUMO energy:',eGW(LUMO)*HaToeV,' eV'
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write(*,'(2X,A30,F15.6,A3)') 'evGW HOMO-LUMO gap :',Gap*HaToeV,' eV'
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2019-03-19 10:13:33 +01:00
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write(*,*)'-------------------------------------------------------------------------------'
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2020-11-03 22:07:16 +01:00
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write(*,'(2X,A30,F15.6,A3)') 'RPA@evGW total energy :',ENuc + ERHF + EcRPA,' au'
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write(*,'(2X,A30,F15.6,A3)') 'RPA@evGW correlation energy:',EcRPA,' au'
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write(*,'(2X,A30,F15.6,A3)') 'GM@evGW total energy :',ENuc + ERHF + EcGM,' au'
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write(*,'(2X,A30,F15.6,A3)') 'GM@evGW correlation energy:',EcGM,' au'
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2020-09-24 11:56:06 +02:00
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write(*,*)'-------------------------------------------------------------------------------'
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2019-03-19 10:13:33 +01:00
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write(*,*)
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end subroutine print_evGW
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