mirror of https://github.com/pfloos/quack
137 lines
6.1 KiB
Fortran
137 lines
6.1 KiB
Fortran
subroutine print_UHF(nBas,nO,S,eHF,c,P,ENuc,ET,EV,EJ,Ex,EUHF,dipole)
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! Print one- and two-electron energies and other stuff for UHF calculation
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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(nspin)
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double precision,intent(in) :: S(nBas,nBas)
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double precision,intent(in) :: eHF(nBas,nspin)
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double precision,intent(in) :: c(nBas,nBas,nspin)
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double precision,intent(in) :: P(nBas,nBas,nspin)
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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) :: EUHF
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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 :: ispin
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double precision :: eHOMO(nspin)
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double precision :: eLUMO(nspin)
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double precision :: Gap
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double precision :: Sz
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double precision :: Sx2,Sy2,Sz2
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integer :: mu,nu
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double precision,allocatable :: qa(:),qb(:)
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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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eHOMO(ispin) = maxval(eHF(1:nO(ispin),ispin))
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eLUMO(ispin) = minval(eHF(nO(ispin)+1:nBas,ispin))
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end do
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Gap = minval(eLUMO) -maxval(eHOMO)
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Sz = 0.5d0*dble(nO(1) - nO(2))
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Sx2 = 0.25d0*dble(nO(1) - nO(2)) + 0.5d0*nO(2) - 0.5d0*sum(matmul(transpose(c(:,1:nO(1),1)),matmul(S,c(:,1:nO(2),2)))**2)
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Sy2 = 0.25d0*dble(nO(1) - nO(2)) + 0.5d0*nO(2) - 0.5d0*sum(matmul(transpose(c(:,1:nO(1),1)),matmul(S,c(:,1:nO(2),2)))**2)
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Sz2 = 0.25d0*dble(nO(1) - nO(2))**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 = ',EUHF,' 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)') ' UHF energy = ',EUHF + ENuc,' au'
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write(*,'(A60)') '---------------------------------------------'
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write(*,'(A40,1X,F16.6,A3)') ' UHF HOMO energy = ' ,maxval(eHOMO)*HatoeV,' eV'
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write(*,'(A40,1X,F16.6,A3)') ' UHF LUMO energy = ' ,minval(eLUMO)*HatoeV,' eV'
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write(*,'(A40,1X,F16.6,A3)') ' UHF HOMO-LUMO gap = ' ,Gap*HatoeV,' eV'
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write(*,'(A60)') '---------------------------------------------'
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write(*,'(A40,1X,F10.6)') ' <Sz> = ',Sz
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write(*,'(A40,1X,F10.6)') ' <S^2> = ',Sx2+Sy2+Sz2
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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(*,'(A40)') '-----------------------------------------'
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write(*,'(A40)') 'UHF spin-up orbital coefficients '
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write(*,'(A40)') '-----------------------------------------'
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call matout(nBas,nBas,c(:,:,1))
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write(*,*)
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write(*,'(A40)') '-----------------------------------------'
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write(*,'(A40)') 'UHF spin-down orbital coefficients '
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write(*,'(A40)') '-----------------------------------------'
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call matout(nBas,nBas,c(:,:,2))
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write(*,*)
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end if
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write(*,'(A40)') '---------------------------------------'
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write(*,'(A40)') ' UHF spin-up orbital energies '
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write(*,'(A40)') '---------------------------------------'
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call vecout(nBas,eHF(:,1))
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write(*,*)
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write(*,'(A40)') '---------------------------------------'
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write(*,'(A40)') ' UHF spin-down orbital energies '
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write(*,'(A40)') '---------------------------------------'
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call vecout(nBas,eHF(:,2))
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write(*,*)
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allocate(qa(nBas),qb(nBas))
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qa(:) = 0d0
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qb(:) = 0d0
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do mu=1,nBas
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do nu=1,nBas
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qa(mu) = qa(mu) + P(mu,nu,1)*S(nu,mu)
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qb(mu) = qb(mu) + P(mu,nu,2)*S(nu,mu)
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end do
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end do
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call vecout(nBas,qa)
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call vecout(nBas,qb)
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end subroutine
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