mirror of https://github.com/pfloos/quack
115 lines
5.3 KiB
Fortran
115 lines
5.3 KiB
Fortran
subroutine print_ROHF(nBas,nO,eHF,c,ENuc,ET,EV,EJ,Ex,EROHF,dipole)
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! Print one- and two-electron energies and other stuff for RoHF calculation
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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) :: eHF(nBas)
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double precision,intent(in) :: c(nBas,nBas)
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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) :: EROHF
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double precision,intent(in) :: dipole(ncart)
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integer :: ixyz
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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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double precision :: S,S2
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logical :: dump_orb = .false.
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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) = eHF(nO(ispin))
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if(nO(ispin) < nBas) then
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LUMO(ispin) = eHF(nO(ispin)+1)
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else
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LUMO(ispin) = 0d0
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end if
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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) = eHF(1)
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Gap(ispin) = 0d0
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end if
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end do
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S2 = dble(nO(1) - nO(2))/2d0*(dble(nO(1) - nO(2))/2d0 + 1d0)
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S = 0.5d0*dble(nO(1) - nO(2))
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! Dump results
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write(*,*)
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A40)') ' Summary '
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A40,1X,F16.10,A3)') ' One-electron energy = ',sum(ET) + sum(EV),' au'
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write(*,'(A40,1X,F16.10,A3)') ' One-electron a energy = ',ET(1) + EV(1),' au'
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write(*,'(A40,1X,F16.10,A3)') ' One-electron b energy = ',ET(2) + EV(2),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Kinetic energy = ',sum(ET),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Kinetic a energy = ',ET(1),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Kinetic b energy = ',ET(2),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Potential energy = ',sum(EV),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Potential a energy = ',EV(1),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Potential b energy = ',EV(2),' au'
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A40,1X,F16.10,A3)') ' Two-electron energy = ',sum(EJ) + sum(Ex),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Two-electron aa energy = ',EJ(1) + Ex(1),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Two-electron ab energy = ',EJ(2),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Two-electron bb energy = ',EJ(3) + Ex(2),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Hartree energy = ',sum(EJ),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Hartree aa energy = ',EJ(1),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Hartree ab energy = ',EJ(2),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Hartree bb energy = ',EJ(3),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Exchange energy = ',sum(Ex),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Exchange a energy = ',Ex(1),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Exchange b energy = ',Ex(2),' au'
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A40,1X,F16.10,A3)') ' Electronic energy = ',EROHF,' au'
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write(*,'(A40,1X,F16.10,A3)') ' Nuclear repulsion = ',ENuc,' au'
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write(*,'(A40,1X,F16.10,A3)') ' ROHF energy = ',EROHF + ENuc,' au'
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A40,1X,F16.6,A3)') ' ROHF HOMO a energy = ',HOMO(1)*HatoeV,' eV'
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write(*,'(A40,1X,F16.6,A3)') ' ROHF LUMO a energy = ',LUMO(1)*HatoeV,' eV'
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write(*,'(A40,1X,F16.6,A3)') ' ROHF HOMOa-LUMOa gap = ',Gap(1)*HatoeV,' eV'
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A40,1X,F16.6,A3)') ' ROHF HOMO b energy = ',HOMO(2)*HatoeV,' eV'
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write(*,'(A40,1X,F16.6,A3)') ' ROHF LUMO b energy = ',LUMO(2)*HatoeV,' eV'
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write(*,'(A40,1X,F16.6,A3)') ' ROHF HOMOb-LUMOb gap = ',Gap(2)*HatoeV,' eV'
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A40,1X,F16.6)') ' <Sz> = ',S
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write(*,'(A40,1X,F16.6)') ' <S^2> = ',S2
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A45)') ' Dipole moment (Debye) '
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write(*,'(19X,4A10)') 'X','Y','Z','Tot.'
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write(*,'(19X,4F10.4)') (dipole(ixyz)*auToD,ixyz=1,ncart),norm2(dipole)*auToD
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write(*,'(A60)') '-------------------------------------------------'
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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)') 'ROHF orbital coefficients '
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write(*,'(A50)') '-----------------------------------------'
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call matout(nBas,nBas,c)
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write(*,*)
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end if
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write(*,'(A50)') '---------------------------------------'
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write(*,'(A50)') ' ROHF 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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