mirror of https://github.com/pfloos/quack
83 lines
3.8 KiB
Fortran
83 lines
3.8 KiB
Fortran
subroutine print_qsUGT(nBas,nO,nSCF,Conv,thresh,eHF,eGT,c,SigT,Z,ENuc,ET,EV,EJ,Ex,EcGM,EcRPA,EqsGT,dipole)
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! Print one-electron energies and other stuff for UG0T0
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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) :: Conv
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double precision,intent(in) :: thresh
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double precision,intent(in) :: ENuc
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double precision,intent(in) :: ET(nspin)
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double precision,intent(in) :: EV(nspin)
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double precision,intent(in) :: EJ(nsp)
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double precision,intent(in) :: Ex(nspin)
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double precision,intent(in) :: EcGM(nspin)
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double precision,intent(in) :: EcRPA(nspin)
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double precision,intent(in) :: EqsGT
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double precision,intent(in) :: eHF(nBas,nspin)
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double precision,intent(in) :: SigT(nBas,nBas,nspin)
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double precision,intent(in) :: Z(nBas,nspin)
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double precision,intent(in) :: eGT(nBas,nspin)
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double precision,intent(in) :: c(nBas,nBas,nspin)
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double precision,intent(in) :: dipole(ncart)
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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) = eGT(nO(ispin),ispin)
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LUMO(ispin) = eGT(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) = eGT(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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if(nSCF < 10) then
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write(*,'(1X,A21,I1,A1,I1,A12)')' Self-consistent qsG',nSCF,'T',nSCF,' calculation'
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else
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write(*,'(1X,A21,I2,A1,I2,A12)')' Self-consistent qsG',nSCF,'T',nSCF,' calculation'
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end if
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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_T (eV)','|','Z','|','e_QP (eV)','|'
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write(*,*)'-------------------------------------------------------------------------------'
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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,'|',SigT(p,p,1)*HaToeV,SigT(p,p,2)*HaToeV,'|', &
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Z(p,1),Z(p,2),'|',eGT(p,1)*HaToeV,eGT(p,2)*HaToeV,'|'
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end do
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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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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A50,F15.6,A3)') 'qsUGT HOMO energy (eV) =',maxval(HOMO(:))*HaToeV,' eV'
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write(*,'(2X,A50,F15.6,A3)') 'qsUGT LUMO energy (eV) =',minval(LUMO(:))*HaToeV,' eV'
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write(*,'(2X,A50,F15.6,A3)') 'qsUGT HOMO-LUMO gap (eV) =',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV,' eV'
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A50,F15.6,A3)') ' qsGT total energy:',ENuc + EqsGT,' au'
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write(*,'(2X,A50,F15.6,A3)') ' qsGT exchange energy:',sum(Ex(:)),' au'
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write(*,'(2X,A50,F15.6,A3)') ' GM@qsGT correlation energy:',sum(EcGM(:)),' au'
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write(*,'(2X,A50,F15.6,A3)') 'ppRPA@qsGT correlation energy:',sum(EcRPA(:)),' au'
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write(*,*)'-------------------------------------------'
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write(*,*)
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end subroutine
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