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https://github.com/pfloos/quack
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80 lines
2.9 KiB
Fortran
80 lines
2.9 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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! 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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! Dump results
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write(*,*)
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write(*,'(A50)') '-----------------------------------------'
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write(*,'(A32)') ' Summary '
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write(*,'(A50)') '-----------------------------------------'
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write(*,'(A32,1X,F16.10)') ' One-electron energy = ',ET + EV
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write(*,'(A32,1X,F16.10)') ' Kinetic energy = ',ET
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write(*,'(A32,1X,F16.10)') ' Potential energy = ',EV
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write(*,'(A50)') '-----------------------------------------'
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write(*,'(A32,1X,F16.10)') ' Two-electron energy = ',EJ + EK
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write(*,'(A32,1X,F16.10)') ' Coulomb energy = ',EJ
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write(*,'(A32,1X,F16.10)') ' Exchange energy = ',EK
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write(*,'(A50)') '-----------------------------------------'
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write(*,'(A32,1X,F16.10)') ' Electronic energy = ',ERHF
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write(*,'(A32,1X,F16.10)') ' Nuclear repulsion = ',ENuc
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write(*,'(A32,1X,F16.10)') ' Hartree-Fock energy = ',ERHF + ENuc
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write(*,'(A50)') '-----------------------------------------'
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write(*,'(A36,F13.6)') ' HF HOMO energy (eV) = ',eHF(HOMO)*HaToeV
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write(*,'(A36,F13.6)') ' HF LUMO energy (eV) = ',eHF(LUMO)*HaToeV
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write(*,'(A36,F13.6)') ' HF HOMO-LUMO gap (eV) = ',Gap*HaToeV
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write(*,'(A50)') '-----------------------------------------'
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write(*,'(A35)') ' Dipole moment (Debye) '
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write(*,'(10X,4A10)') 'X','Y','Z','Tot.'
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write(*,'(10X,4F10.6)') (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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write(*,'(A50)') '---------------------------------------'
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write(*,'(A32)') 'MO 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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write(*,'(A50)') '---------------------------------------'
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write(*,'(A32)') 'MO energies'
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write(*,'(A50)') '---------------------------------------'
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call matout(nBas,1,eHF)
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write(*,*)
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end subroutine print_RHF
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