mirror of
https://github.com/pfloos/quack
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73 lines
3.4 KiB
Fortran
73 lines
3.4 KiB
Fortran
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subroutine print_evUGW(nBas,nO,nSCF,Conv,e,ENuc,EHF,SigC,Z,eGW,EcRPA)
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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
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integer,intent(in) :: nO(nspin)
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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) :: EHF
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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) :: 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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double precision :: Gap
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! HOMO and LUMO
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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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! Dump results
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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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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-------------------------------------------------'
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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,'|',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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enddo
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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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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-------------------------------------------------'
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write(*,'(2X,A30,F15.6)') 'evGW HOMO energy (eV):',HOMO*HaToeV
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write(*,'(2X,A30,F15.6)') 'evGW LUMO energy (eV):',LUMO*HaToeV
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write(*,'(2X,A30,F15.6)') 'evGW HOMO-LUMO gap (eV):',Gap*HaToeV
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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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)') 'RPA@evGW correlation energy =',EcRPA
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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write(*,*)
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end subroutine print_evUGW
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