2020-09-22 22:13:51 +02:00
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subroutine print_UG0W0(nBas,nO,e,ENuc,EHF,SigC,Z,eGW,EcRPA)
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2020-09-21 23:04:26 +02:00
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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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2020-09-22 22:13:51 +02:00
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integer,intent(in) :: nBas
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integer,intent(in) :: nO(nspin)
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2020-09-21 23:04:26 +02:00
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double precision,intent(in) :: ENuc
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double precision,intent(in) :: EHF
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double precision,intent(in) :: EcRPA
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2020-09-22 22:13:51 +02:00
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double precision,intent(in) :: e(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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double precision :: HOMO
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double precision :: LUMO
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2020-09-21 23:04:26 +02:00
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double precision :: Gap
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! HOMO and LUMO
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2020-09-22 22:13:51 +02:00
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HOMO = max(eGW(nO(1),1),eGW(nO(2),2))
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LUMO = min(eGW(nO(1)+1,1),eGW(nO(2)+1,2))
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Gap = LUMO - HOMO
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2020-09-21 23:04:26 +02:00
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! Dump results
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2020-09-22 22:13:51 +02:00
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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write(*,*)' Unrestricted one-shot G0W0 calculation (eV)'
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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write(*,'(A1,A3,A1,2A15,A1,2A15,A1,2A15,A1,2A15,A1)') &
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'|','#','|','e_HF up','e_HF dw','|','Sig_c up','Sig_c dw','|', &
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'Z up','Z dw','|','e_QP up','e_QP 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,'|',e(p,1)*HaToeV,e(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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2020-09-21 23:04:26 +02:00
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enddo
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2020-09-22 22:13:51 +02:00
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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write(*,'(2X,A30,F15.6)') 'G0W0 HOMO energy (eV):',HOMO*HaToeV
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write(*,'(2X,A30,F15.6)') 'G0W0 LUMO energy (eV):',LUMO*HaToeV
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2020-09-21 23:04:26 +02:00
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write(*,'(2X,A30,F15.6)') 'G0W0 HOMO-LUMO gap (eV):',Gap*HaToeV
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2020-09-22 22:13:51 +02:00
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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write(*,'(2X,A30,F15.6)') 'RPA@HF total energy =',ENuc + EHF + EcRPA
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write(*,'(2X,A30,F15.6)') 'RPA@HF correlation energy =',EcRPA
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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2020-09-21 23:04:26 +02:00
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write(*,*)
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end subroutine print_UG0W0
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