mirror of https://github.com/pfloos/quack
88 lines
3.4 KiB
Fortran
88 lines
3.4 KiB
Fortran
subroutine print_RHF(nBas,nO,eHF,cHF,ENuc,ET,EV,EJ,EK,ERHF,dipole)
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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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! Input variables
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integer,intent(in) :: nBas
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integer,intent(in) :: nO
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double precision,intent(in) :: eHF(nBas)
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double precision,intent(in) :: cHF(nBas,nBas)
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double precision,intent(in) :: ENuc
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double precision,intent(in) :: ET
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double precision,intent(in) :: EV
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double precision,intent(in) :: EJ
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double precision,intent(in) :: EK
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double precision,intent(in) :: ERHF
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double precision,intent(in) :: dipole(ncart)
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! Local variables
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integer :: ixyz
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integer :: HOMO
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integer :: LUMO
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double precision :: Gap
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double precision :: S,S2
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logical :: dump_orb = .false.
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! HOMO and LUMO
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HOMO = nO
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LUMO = HOMO + 1
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Gap = eHF(LUMO)-eHF(HOMO)
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S2 = 0d0
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S = 0d0
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! Dump results
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write(*,*)
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write(*,'(A50)') '---------------------------------------'
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write(*,'(A33)') ' Summary '
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write(*,'(A50)') '---------------------------------------'
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write(*,'(A33,1X,F16.10,A3)') ' One-electron energy = ',ET + EV,' au'
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write(*,'(A33,1X,F16.10,A3)') ' Kinetic energy = ',ET,' au'
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write(*,'(A33,1X,F16.10,A3)') ' Potential energy = ',EV,' au'
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write(*,'(A50)') '---------------------------------------'
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write(*,'(A33,1X,F16.10,A3)') ' Two-electron energy = ',EJ + EK,' au'
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write(*,'(A33,1X,F16.10,A3)') ' Hartree energy = ',EJ,' au'
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write(*,'(A33,1X,F16.10,A3)') ' Exchange energy = ',EK,' au'
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write(*,'(A50)') '---------------------------------------'
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write(*,'(A33,1X,F16.10,A3)') ' Electronic energy = ',ERHF,' au'
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write(*,'(A33,1X,F16.10,A3)') ' Nuclear repulsion = ',ENuc,' au'
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write(*,'(A33,1X,F16.10,A3)') ' RHF energy = ',ERHF + ENuc,' au'
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write(*,'(A50)') '---------------------------------------'
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write(*,'(A33,1X,F16.6,A3)') ' HF HOMO energy = ',eHF(HOMO)*HaToeV,' eV'
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write(*,'(A33,1X,F16.6,A3)') ' HF LUMO energy = ',eHF(LUMO)*HaToeV,' eV'
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write(*,'(A33,1X,F16.6,A3)') ' HF HOMO-LUMO gap = ',Gap*HaToeV,' eV'
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write(*,'(A50)') '---------------------------------------'
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write(*,'(A33,1X,F16.6)') ' <Sz> = ',S
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write(*,'(A33,1X,F16.6)') ' <S^2> = ',S2
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write(*,'(A50)') '---------------------------------------'
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write(*,'(A36)') ' Dipole moment (Debye) '
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write(*,'(10X,4A10)') 'X','Y','Z','Tot.'
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write(*,'(10X,4F10.4)') (dipole(ixyz)*auToD,ixyz=1,ncart),norm2(dipole)*auToD
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write(*,'(A50)') '---------------------------------------'
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write(*,*)
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! Print results
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if(dump_orb) then
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write(*,'(A50)') '---------------------------------------'
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write(*,'(A50)') ' RHF orbital coefficients '
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write(*,'(A50)') '---------------------------------------'
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call matout(nBas,nBas,cHF)
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write(*,*)
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end if
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write(*,'(A50)') '---------------------------------------'
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write(*,'(A50)') ' RHF orbital energies (au) '
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write(*,'(A50)') '---------------------------------------'
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call vecout(nBas,eHF)
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write(*,*)
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end subroutine
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