mirror of
https://github.com/pfloos/quack
synced 2024-12-22 20:34:46 +01:00
clean up print GW
This commit is contained in:
parent
5df03b58ac
commit
6061f1b507
@ -13,7 +13,7 @@
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# G0F2 evGF2 G0F3 evGF3
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# G0F2 evGF2 G0F3 evGF3
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F F F F
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F F F F
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# G0W0* evGW* qsGW*
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# G0W0* evGW* qsGW*
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F F T
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T F F
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# G0T0 evGT qsGT
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# G0T0 evGT qsGT
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F F F
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F F F
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# MCMP2
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# MCMP2
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@ -1,4 +1,4 @@
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subroutine print_G0W0(nBas,nO,e,ENuc,EHF,SigmaC,Z,eGW,EcRPA,EcGM)
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subroutine print_G0W0(nBas,nO,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA,EcGM)
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! Print one-electron energies and other stuff for G0W0
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! Print one-electron energies and other stuff for G0W0
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@ -7,12 +7,15 @@ subroutine print_G0W0(nBas,nO,e,ENuc,EHF,SigmaC,Z,eGW,EcRPA,EcGM)
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integer,intent(in) :: nBas,nO
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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) :: ENuc
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double precision,intent(in) :: EHF
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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) :: EcRPA
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double precision,intent(in) :: EcGM
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double precision,intent(in) :: EcGM
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double precision,intent(in) :: e(nBas),SigmaC(nBas),Z(nBas),eGW(nBas)
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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) :: eGW(nBas)
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integer :: x,HOMO,LUMO
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integer :: p,HOMO,LUMO
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double precision :: Gap
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double precision :: Gap
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! HOMO and LUMO
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! HOMO and LUMO
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@ -27,23 +30,23 @@ subroutine print_G0W0(nBas,nO,e,ENuc,EHF,SigmaC,Z,eGW,EcRPA,EcGM)
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write(*,*)' One-shot G0W0 calculation'
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write(*,*)' One-shot G0W0 calculation'
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write(*,*)'-------------------------------------------------------------------------------'
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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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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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'|','#','|','e_HF (eV)','|','Sig_c (eV)','|','Z','|','e_QP (eV)','|'
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)'-------------------------------------------------------------------------------'
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do x=1,nBas
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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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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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'|',x,'|',e(x)*HaToeV,'|',SigmaC(x)*HaToeV,'|',Z(x),'|',eGW(x)*HaToeV,'|'
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'|',p,'|',eHF(p)*HaToeV,'|',SigC(p)*HaToeV,'|',Z(p),'|',eGW(p)*HaToeV,'|'
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enddo
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enddo
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A30,F15.6)') 'G0W0 HOMO energy (eV):',eGW(HOMO)*HaToeV
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write(*,'(2X,A30,F15.6,A3)') 'G0W0 HOMO energy:',eGW(HOMO)*HaToeV,' eV'
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write(*,'(2X,A30,F15.6)') 'G0W0 LUMO energy (eV):',eGW(LUMO)*HaToeV
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write(*,'(2X,A30,F15.6,A3)') 'G0W0 LUMO energy:',eGW(LUMO)*HaToeV,' eV'
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write(*,'(2X,A30,F15.6)') 'G0W0 HOMO-LUMO gap (eV):',Gap*HaToeV
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write(*,'(2X,A30,F15.6,A3)') 'G0W0 HOMO-LUMO gap :',Gap*HaToeV,' eV'
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A30,F15.6)') 'RPA@G0W0 total energy =',ENuc + EHF + EcRPA
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write(*,'(2X,A30,F15.6,A3)') 'RPA@G0W0 total energy :',ENuc + ERHF + EcRPA,' au'
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write(*,'(2X,A30,F15.6)') 'RPA@G0W0 correlation energy =',EcRPA
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write(*,'(2X,A30,F15.6,A3)') 'RPA@G0W0 correlation energy:',EcRPA,' au'
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write(*,'(2X,A30,F15.6)') 'GM@G0W0 total energy =',ENuc + EHF + EcGM
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write(*,'(2X,A30,F15.6,A3)') 'GM@G0W0 total energy :',ENuc + ERHF + EcGM,' au'
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write(*,'(2X,A30,F15.6)') 'GM@G0W0 correlation energy =',EcGM
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write(*,'(2X,A30,F15.6,A3)') 'GM@G0W0 correlation energy:',EcGM,' au'
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)
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write(*,*)
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@ -1,4 +1,4 @@
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subroutine print_UG0W0(nBas,nO,e,ENuc,EHF,SigC,Z,eGW,EcRPA)
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subroutine print_UG0W0(nBas,nO,eHF,ENuc,EUHF,SigC,Z,eGW,EcRPA)
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! Print one-electron energies and other stuff for G0W0
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! Print one-electron energies and other stuff for G0W0
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@ -8,9 +8,9 @@ subroutine print_UG0W0(nBas,nO,e,ENuc,EHF,SigC,Z,eGW,EcRPA)
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integer,intent(in) :: nBas
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integer,intent(in) :: nBas
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integer,intent(in) :: nO(nspin)
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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) :: ENuc
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double precision,intent(in) :: EHF
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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) :: EcRPA
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double precision,intent(in) :: e(nBas,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) :: SigC(nBas,nspin)
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double precision,intent(in) :: Z(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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double precision,intent(in) :: eGW(nBas,nspin)
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@ -30,7 +30,7 @@ subroutine print_UG0W0(nBas,nO,e,ENuc,EHF,SigC,Z,eGW,EcRPA)
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Gap(ispin) = LUMO(ispin) - HOMO(ispin)
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Gap(ispin) = LUMO(ispin) - HOMO(ispin)
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else
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else
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HOMO(ispin) = 0d0
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HOMO(ispin) = 0d0
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LUMO(ispin) = e(1,ispin)
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LUMO(ispin) = eGW(1,ispin)
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Gap(ispin) = 0d0
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Gap(ispin) = 0d0
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end if
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end if
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end do
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end do
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@ -51,19 +51,19 @@ subroutine print_UG0W0(nBas,nO,e,ENuc,EHF,SigC,Z,eGW,EcRPA)
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do p=1,nBas
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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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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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'|',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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Z(p,1),Z(p,2),'|',eGW(p,1)*HaToeV,eGW(p,2)*HaToeV,'|'
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enddo
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enddo
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write(*,*)'-------------------------------------------------------------------------------&
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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-------------------------------------------------'
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write(*,'(2X,A30,F15.6)') 'G0W0 HOMO energy (eV):',maxval(HOMO(:))*HaToeV
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write(*,'(2X,A30,F15.6,A3)') 'UG0W0 HOMO energy:',maxval(HOMO(:))*HaToeV,' eV'
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write(*,'(2X,A30,F15.6)') 'G0W0 LUMO energy (eV):',minval(LUMO(:))*HaToeV
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write(*,'(2X,A30,F15.6,A3)') 'UG0W0 LUMO energy:',minval(LUMO(:))*HaToeV,' eV'
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write(*,'(2X,A30,F15.6)') 'G0W0 HOMO-LUMO gap (eV):',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV
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write(*,'(2X,A30,F15.6,A3)') 'UG0W0 HOMO-LUMO gap :',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV,' eV'
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write(*,*)'-------------------------------------------------------------------------------&
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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-------------------------------------------------'
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write(*,'(2X,A30,F15.6)') 'RPA@G0W0 total energy =',ENuc + EHF + EcRPA
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write(*,'(2X,A30,F15.6,A3)') 'RPA@UG0W0 total energy :',ENuc + EUHF + EcRPA,' au'
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write(*,'(2X,A30,F15.6)') 'RPA@G0W0 correlation energy =',EcRPA
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write(*,'(2X,A30,F15.6,A3)') 'RPA@UG0W0 correlation energy:',EcRPA,' au'
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write(*,*)'-------------------------------------------------------------------------------&
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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-------------------------------------------------'
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write(*,*)
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write(*,*)
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@ -1,4 +1,4 @@
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subroutine print_evGW(nBas,nO,nSCF,Conv,e,ENuc,EHF,SigC,Z,eGW,EcRPA,EcGM)
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subroutine print_evGW(nBas,nO,nSCF,Conv,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA,EcGM)
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! Print one-electron energies and other stuff for evGW
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! Print one-electron energies and other stuff for evGW
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@ -7,9 +7,9 @@ subroutine print_evGW(nBas,nO,nSCF,Conv,e,ENuc,EHF,SigC,Z,eGW,EcRPA,EcGM)
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integer,intent(in) :: nBas,nO,nSCF
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integer,intent(in) :: nBas,nO,nSCF
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double precision,intent(in) :: ENuc
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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) :: ERHF
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double precision,intent(in) :: Conv
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double precision,intent(in) :: Conv
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double precision,intent(in) :: e(nBas)
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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) :: SigC(nBas)
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double precision,intent(in) :: Z(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) :: eGW(nBas)
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@ -40,21 +40,21 @@ subroutine print_evGW(nBas,nO,nSCF,Conv,e,ENuc,EHF,SigC,Z,eGW,EcRPA,EcGM)
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do p=1,nBas
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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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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,'|',e(p)*HaToeV,'|',SigC(p)*HaToeV,'|',Z(p),'|',eGW(p)*HaToeV,'|'
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'|',p,'|',eHF(p)*HaToeV,'|',SigC(p)*HaToeV,'|',Z(p),'|',eGW(p)*HaToeV,'|'
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enddo
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enddo
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A10,I3)') 'Iteration ',nSCF
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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(*,'(2X,A14,F15.5)')'Convergence = ',Conv
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A30,F15.6)') 'evGW HOMO energy (eV):',eGW(HOMO)*HaToeV
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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)') 'evGW LUMO energy (eV):',eGW(LUMO)*HaToeV
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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)') 'evGW HOMO-LUMO gap (eV):',Gap*HaToeV
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write(*,'(2X,A30,F15.6,A3)') 'evGW HOMO-LUMO gap :',Gap*HaToeV,' eV'
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A30,F15.6)') 'RPA@evGW total energy =',ENuc + EHF + EcRPA
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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)') 'RPA@evGW correlation energy =',EcRPA
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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)') 'GM@evGW total energy =',ENuc + EHF + EcGM
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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)') 'GM@evGW correlation energy =',EcGM
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write(*,'(2X,A30,F15.6,A3)') 'GM@evGW correlation energy:',EcGM,' au'
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)
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write(*,*)
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@ -1,4 +1,4 @@
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subroutine print_evUGW(nBas,nO,nSCF,Conv,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA)
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subroutine print_evUGW(nBas,nO,nSCF,Conv,eHF,ENuc,EUHF,SigC,Z,eGW,EcRPA)
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! Print one-electron energies and other stuff for evGW
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! Print one-electron energies and other stuff for evGW
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@ -9,7 +9,7 @@ subroutine print_evUGW(nBas,nO,nSCF,Conv,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA)
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integer,intent(in) :: nO(nspin)
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integer,intent(in) :: nO(nspin)
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integer,intent(in) :: nSCF
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integer,intent(in) :: nSCF
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double precision,intent(in) :: ENuc
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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) :: EUHF
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double precision,intent(in) :: EcRPA
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double precision,intent(in) :: EcRPA
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double precision,intent(in) :: Conv
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double precision,intent(in) :: Conv
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double precision,intent(in) :: eHF(nBas,nspin)
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double precision,intent(in) :: eHF(nBas,nspin)
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@ -67,13 +67,13 @@ subroutine print_evUGW(nBas,nO,nSCF,Conv,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA)
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write(*,'(2X,A14,F15.5)')'Convergence = ',Conv
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write(*,'(2X,A14,F15.5)')'Convergence = ',Conv
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write(*,*)'-------------------------------------------------------------------------------&
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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-------------------------------------------------'
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write(*,'(2X,A30,F15.6)') 'evGW HOMO energy (eV):',maxval(HOMO(:))*HaToeV
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write(*,'(2X,A30,F15.6,A3)') 'evGW HOMO energy:',maxval(HOMO(:))*HaToeV,' eV'
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write(*,'(2X,A30,F15.6)') 'evGW LUMO energy (eV):',minval(LUMO(:))*HaToeV
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write(*,'(2X,A30,F15.6,A3)') 'evGW LUMO energy:',minval(LUMO(:))*HaToeV,' eV'
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write(*,'(2X,A30,F15.6)') 'evGW HOMO-LUMO gap (eV):',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV
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write(*,'(2X,A30,F15.6,A3)') 'evGW HOMO-LUMO gap :',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV,' eV'
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write(*,*)'-------------------------------------------------------------------------------&
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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-------------------------------------------------'
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write(*,'(2X,A30,F15.6)') 'RPA@evGW total energy =',ENuc + ERHF + EcRPA
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write(*,'(2X,A30,F15.6,A3)') 'RPA@evGW total energy :',ENuc + EUHF + EcRPA,' au'
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write(*,'(2X,A30,F15.6)') 'RPA@evGW correlation energy =',EcRPA
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write(*,'(2X,A30,F15.6,A3)') 'RPA@evGW correlation energy:',EcRPA,' au'
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write(*,*)'-------------------------------------------------------------------------------&
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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-------------------------------------------------'
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write(*,*)
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write(*,*)
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@ -62,14 +62,14 @@ subroutine print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,ENuc,P,T,V,J,K,F,SigC,Z
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write(*,'(2X,A10,I3)') 'Iteration ',nSCF
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write(*,'(2X,A10,I3)') 'Iteration ',nSCF
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write(*,'(2X,A19,F15.5)')'max(|FPS - SPF|) = ',Conv
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write(*,'(2X,A19,F15.5)')'max(|FPS - SPF|) = ',Conv
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write(*,*)'-------------------------------------------'
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write(*,*)'-------------------------------------------'
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write(*,'(2X,A30,F15.6)') 'qsGW HOMO energy (eV):',eGW(HOMO)*HaToeV
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write(*,'(2X,A30,F15.6,A3)') 'qsGW HOMO energy:',eGW(HOMO)*HaToeV,' eV'
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write(*,'(2X,A30,F15.6)') 'qsGW LUMO energy (eV):',eGW(LUMO)*HaToeV
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write(*,'(2X,A30,F15.6,A3)') 'qsGW LUMO energy:',eGW(LUMO)*HaToeV,' eV'
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write(*,'(2X,A30,F15.6)') 'qsGW HOMO-LUMO gap (eV):',Gap*HaToeV
|
write(*,'(2X,A30,F15.6,A3)') 'qsGW HOMO-LUMO gap :',Gap*HaToeV,' eV'
|
||||||
write(*,*)'-------------------------------------------'
|
write(*,*)'-------------------------------------------'
|
||||||
write(*,'(2X,A30,F15.6)') 'qsGW total energy =',EqsGW + ENuc
|
write(*,'(2X,A30,F15.6,A3)') 'qsGW total energy :',EqsGW + ENuc,' au'
|
||||||
write(*,'(2X,A30,F15.6)') 'qsGW exchange energy =',Ex
|
write(*,'(2X,A30,F15.6,A3)') 'qsGW exchange energy :',Ex,' au'
|
||||||
write(*,'(2X,A30,F15.6)') 'qsGW correlation energy =',Ec
|
write(*,'(2X,A30,F15.6,A3)') 'qsGW correlation energy :',Ec,' au'
|
||||||
write(*,'(2X,A30,F15.6)') 'RPA@qsGW correlation energy =',EcRPA
|
write(*,'(2X,A30,F15.6,A3)') 'RPA@qsGW correlation energy:',EcRPA,' au'
|
||||||
write(*,*)'-------------------------------------------'
|
write(*,*)'-------------------------------------------'
|
||||||
write(*,*)
|
write(*,*)
|
||||||
|
|
||||||
@ -81,18 +81,18 @@ subroutine print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,ENuc,P,T,V,J,K,F,SigC,Z
|
|||||||
write(*,'(A50)') '---------------------------------------'
|
write(*,'(A50)') '---------------------------------------'
|
||||||
write(*,'(A32)') ' Summary '
|
write(*,'(A32)') ' Summary '
|
||||||
write(*,'(A50)') '---------------------------------------'
|
write(*,'(A50)') '---------------------------------------'
|
||||||
write(*,'(A32,1X,F16.10)') ' One-electron energy ',ET + EV
|
write(*,'(A32,1X,F16.10,A3)') ' One-electron energy: ',ET + EV,' au'
|
||||||
write(*,'(A32,1X,F16.10)') ' Kinetic energy ',ET
|
write(*,'(A32,1X,F16.10,A3)') ' Kinetic energy: ',ET,' au'
|
||||||
write(*,'(A32,1X,F16.10)') ' Potential energy ',EV
|
write(*,'(A32,1X,F16.10,A3)') ' Potential energy: ',EV,' au'
|
||||||
write(*,'(A50)') '---------------------------------------'
|
write(*,'(A50)') '---------------------------------------'
|
||||||
write(*,'(A32,1X,F16.10)') ' Two-electron energy ',EJ + Ex
|
write(*,'(A32,1X,F16.10,A3)') ' Two-electron energy: ',EJ + Ex,' au'
|
||||||
write(*,'(A32,1X,F16.10)') ' Coulomb energy ',EJ
|
write(*,'(A32,1X,F16.10,A3)') ' Coulomb energy: ',EJ,' au'
|
||||||
write(*,'(A32,1X,F16.10)') ' Exchange energy ',Ex
|
write(*,'(A32,1X,F16.10,A3)') ' Exchange energy: ',Ex,' au'
|
||||||
write(*,'(A32,1X,F16.10)') ' Correlation energy ',Ec
|
write(*,'(A32,1X,F16.10,A3)') ' Correlation energy: ',Ec,' au'
|
||||||
write(*,'(A50)') '---------------------------------------'
|
write(*,'(A50)') '---------------------------------------'
|
||||||
write(*,'(A32,1X,F16.10)') ' Electronic energy ',EqsGW
|
write(*,'(A32,1X,F16.10,A3)') ' Electronic energy: ',EqsGW,' au'
|
||||||
write(*,'(A32,1X,F16.10)') ' Nuclear repulsion ',ENuc
|
write(*,'(A32,1X,F16.10,A3)') ' Nuclear repulsion: ',ENuc,' au'
|
||||||
write(*,'(A32,1X,F16.10)') ' qsGW energy ',ENuc + EqsGW
|
write(*,'(A32,1X,F16.10,A3)') ' qsGW energy: ',ENuc + EqsGW,' au'
|
||||||
write(*,'(A50)') '---------------------------------------'
|
write(*,'(A50)') '---------------------------------------'
|
||||||
write(*,'(A35)') ' Dipole moment (Debye) '
|
write(*,'(A35)') ' Dipole moment (Debye) '
|
||||||
write(*,'(10X,4A10)') 'X','Y','Z','Tot.'
|
write(*,'(10X,4A10)') 'X','Y','Z','Tot.'
|
||||||
|
@ -95,15 +95,15 @@ subroutine print_qsUGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,cGW,PGW,Ov,T,V,J,K, &
|
|||||||
write(*,'(2X,A19,F15.5)')'max(|FPS - SPF|) = ',Conv
|
write(*,'(2X,A19,F15.5)')'max(|FPS - SPF|) = ',Conv
|
||||||
write(*,*)'-------------------------------------------------------------------------------&
|
write(*,*)'-------------------------------------------------------------------------------&
|
||||||
-------------------------------------------------'
|
-------------------------------------------------'
|
||||||
write(*,'(2X,A30,F15.6)') 'qsUGW HOMO energy (eV):',maxval(HOMO(:))*HaToeV
|
write(*,'(2X,A30,F15.6,A3)') 'qsUGW HOMO energy:',maxval(HOMO(:))*HaToeV,' eV'
|
||||||
write(*,'(2X,A30,F15.6)') 'qsUGW LUMO energy (eV):',minval(LUMO(:))*HaToeV
|
write(*,'(2X,A30,F15.6,A3)') 'qsUGW LUMO energy:',minval(LUMO(:))*HaToeV,' eV'
|
||||||
write(*,'(2X,A30,F15.6)') 'qsUGW HOMO-LUMO gap (eV):',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV
|
write(*,'(2X,A30,F15.6,A3)') 'qsUGW HOMO-LUMO gap :',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV,' eV'
|
||||||
write(*,*)'-------------------------------------------------------------------------------&
|
write(*,*)'-------------------------------------------------------------------------------&
|
||||||
-------------------------------------------------'
|
-------------------------------------------------'
|
||||||
write(*,'(2X,A30,F15.6)') ' qsUGW total energy =',EqsGW + ENuc
|
write(*,'(2X,A30,F15.6,A3)') ' qsUGW total energy:',EqsGW + ENuc,' au'
|
||||||
write(*,'(2X,A30,F15.6)') ' qsUGW exchange energy =',sum(Ex(:))
|
write(*,'(2X,A30,F15.6,A3)') ' qsUGW exchange energy:',sum(Ex(:)),' au'
|
||||||
write(*,'(2X,A30,F15.6)') ' qsUGW correlation energy =',sum(Ec(:))
|
write(*,'(2X,A30,F15.6,A3)') ' qsUGW correlation energy:',sum(Ec(:)),' au'
|
||||||
write(*,'(2X,A30,F15.6)') 'RPA@qsUGW correlation energy =',EcRPA
|
write(*,'(2X,A30,F15.6,A3)') 'RPA@qsUGW correlation energy:',EcRPA,' au'
|
||||||
write(*,*)'-------------------------------------------------------------------------------&
|
write(*,*)'-------------------------------------------------------------------------------&
|
||||||
-------------------------------------------------'
|
-------------------------------------------------'
|
||||||
write(*,*)
|
write(*,*)
|
||||||
|
Loading…
Reference in New Issue
Block a user