mirror of https://github.com/pfloos/quack
74 lines
3.2 KiB
Fortran
74 lines
3.2 KiB
Fortran
subroutine print_UG0F2(nBas,nO,eHF,ENuc,EUHF,SigC,Z,eGF2,Ec)
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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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integer,intent(in) :: nBas
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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) :: EUHF
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double precision,intent(in) :: Ec(nsp)
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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) :: Z(nBas,nspin)
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double precision,intent(in) :: eGF2(nBas,nspin)
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integer :: p
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integer :: ispin
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double precision :: HOMO(nspin)
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double precision :: LUMO(nspin)
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double precision :: Gap(nspin)
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! HOMO and LUMO
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do ispin=1,nspin
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if(nO(ispin) > 0) then
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HOMO(ispin) = eGF2(nO(ispin),ispin)
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LUMO(ispin) = eGF2(nO(ispin)+1,ispin)
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Gap(ispin) = LUMO(ispin) - HOMO(ispin)
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else
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HOMO(ispin) = 0d0
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LUMO(ispin) = eGF2(1,ispin)
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Gap(ispin) = 0d0
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end if
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end do
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! Dump results
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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write(*,*)' Unrestricted one-shot G0F2 calculation (eV)'
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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write(*,'(A1,A3,A1,A30,A1,A30,A1,A30,A1,A30,A1)') &
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'|',' ','|','e_HF ','|','Sig_c ','|','Z ','|','e_QP ','|'
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write(*,'(A1,A3,A1,2A15,A1,2A15,A1,2A15,A1,2A15,A1)') &
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'|','#','|','up ','dw ','|','up ','dw ','|','up ','dw ','|','up ','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,'|',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),'|',eGF2(p,1)*HaToeV,eGF2(p,2)*HaToeV,'|'
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enddo
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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write(*,'(2X,A30,F15.6,A3)') 'UG0F2 HOMO energy:',maxval(HOMO(:))*HaToeV,' eV'
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write(*,'(2X,A30,F15.6,A3)') 'UG0F2 LUMO energy:',minval(LUMO(:))*HaToeV,' eV'
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write(*,'(2X,A30,F15.6,A3)') 'UG0F2 HOMO-LUMO gap :',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV,' eV'
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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write(*,'(2X,A30,F15.6,A3)') ' UG0F2 total energy :',ENuc + EUHF + sum(Ec(:)),' au'
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write(*,'(2X,A30,F15.6,A3)') ' UG0F2 correlation energy:',sum(Ec(:)),' au'
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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write(*,*)
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end subroutine print_UG0F2
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