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mirror of https://github.com/pfloos/quack synced 2024-12-24 13:23:43 +01:00
quack/src/HF/print_ROHF.f90
2023-09-06 13:23:25 +02:00

113 lines
5.3 KiB
Fortran

subroutine print_ROHF(nBas,nO,Ov,e,c,ENuc,ET,EV,EJ,Ex,EHF,dipole)
! Print one- and two-electron energies and other stuff for RoHF calculation
implicit none
include 'parameters.h'
integer,intent(in) :: nBas
integer,intent(in) :: nO(nspin)
double precision,intent(in) :: Ov(nBas,nBas)
double precision,intent(in) :: e(nBas)
double precision,intent(in) :: c(nBas,nBas)
double precision,intent(in) :: ENuc
double precision,intent(in) :: ET(nspin)
double precision,intent(in) :: EV(nspin)
double precision,intent(in) :: EJ(nsp)
double precision,intent(in) :: Ex(nspin)
double precision,intent(in) :: EHF
double precision,intent(in) :: dipole(ncart)
integer :: ixyz
integer :: ispin
double precision :: HOMO(nspin)
double precision :: LUMO(nspin)
double precision :: Gap(nspin)
double precision :: S_exact,S2_exact
double precision :: S,S2
! HOMO and LUMO
do ispin=1,nspin
if(nO(ispin) > 0) then
HOMO(ispin) = e(nO(ispin))
if(nO(ispin) < nBas) then
LUMO(ispin) = e(nO(ispin)+1)
else
LUMO(ispin) = 0d0
end if
Gap(ispin) = LUMO(ispin) - HOMO(ispin)
else
HOMO(ispin) = 0d0
LUMO(ispin) = e(1)
Gap(ispin) = 0d0
end if
end do
S2 = dble(nO(1) - nO(2))/2d0*(dble(nO(1) - nO(2))/2d0 + 1d0)
S = 0.5d0*dble(nO(1) - nO(2))
! Dump results
write(*,*)
write(*,'(A60)') '-------------------------------------------------'
write(*,'(A40)') ' Summary '
write(*,'(A60)') '-------------------------------------------------'
write(*,'(A40,1X,F16.10,A3)') ' One-electron energy: ',sum(ET(:)) + sum(EV(:)),' au'
write(*,'(A40,1X,F16.10,A3)') ' One-electron a energy: ',ET(1) + EV(1),' au'
write(*,'(A40,1X,F16.10,A3)') ' One-electron b energy: ',ET(2) + EV(2),' au'
write(*,'(A40,1X,F16.10,A3)') ' Kinetic energy: ',sum(ET(:)),' au'
write(*,'(A40,1X,F16.10,A3)') ' Kinetic a energy: ',ET(1),' au'
write(*,'(A40,1X,F16.10,A3)') ' Kinetic b energy: ',ET(2),' au'
write(*,'(A40,1X,F16.10,A3)') ' Potential energy: ',sum(EV(:)),' au'
write(*,'(A40,1X,F16.10,A3)') ' Potential a energy: ',EV(1),' au'
write(*,'(A40,1X,F16.10,A3)') ' Potential b energy: ',EV(2),' au'
write(*,'(A60)') '-------------------------------------------------'
write(*,'(A40,1X,F16.10,A3)') ' Two-electron energy: ',sum(EJ(:)) + sum(Ex(:)),' au'
write(*,'(A40,1X,F16.10,A3)') ' Two-electron aa energy: ',EJ(1) + Ex(1),' au'
write(*,'(A40,1X,F16.10,A3)') ' Two-electron ab energy: ',EJ(2),' au'
write(*,'(A40,1X,F16.10,A3)') ' Two-electron bb energy: ',EJ(3) + Ex(2),' au'
write(*,'(A40,1X,F16.10,A3)') ' Hartree energy: ',sum(EJ(:)),' au'
write(*,'(A40,1X,F16.10,A3)') ' Hartree aa energy: ',EJ(1),' au'
write(*,'(A40,1X,F16.10,A3)') ' Hartree ab energy: ',EJ(2),' au'
write(*,'(A40,1X,F16.10,A3)') ' Hartree bb energy: ',EJ(3),' au'
write(*,'(A40,1X,F16.10,A3)') ' Exchange energy: ',sum(Ex(:)),' au'
write(*,'(A40,1X,F16.10,A3)') ' Exchange a energy: ',Ex(1),' au'
write(*,'(A40,1X,F16.10,A3)') ' Exchange b energy: ',Ex(2),' au'
write(*,'(A60)') '-------------------------------------------------'
write(*,'(A40,1X,F16.10,A3)') ' Electronic energy: ',EHF,' au'
write(*,'(A40,1X,F16.10,A3)') ' Nuclear repulsion: ',ENuc,' au'
write(*,'(A40,1X,F16.10,A3)') ' ROHF energy: ',EHF + ENuc,' au'
write(*,'(A60)') '-------------------------------------------------'
write(*,'(A40,1X,F16.6,A3)') ' ROHF HOMO a energy:',HOMO(1)*HatoeV,' eV'
write(*,'(A40,1X,F16.6,A3)') ' ROHF LUMO a energy:',LUMO(1)*HatoeV,' eV'
write(*,'(A40,1X,F16.6,A3)') ' ROHF HOMOa-LUMOa gap:',Gap(1)*HatoeV,' eV'
write(*,'(A60)') '-------------------------------------------------'
write(*,'(A40,1X,F16.6,A3)') ' ROHF HOMO b energy:',HOMO(2)*HatoeV,' eV'
write(*,'(A40,1X,F16.6,A3)') ' ROHF LUMO b energy:',LUMO(2)*HatoeV,' eV'
write(*,'(A40,1X,F16.6,A3)') ' ROHF HOMOb-LUMOb gap:',Gap(2)*HatoeV,' eV'
write(*,'(A60)') '-------------------------------------------------'
write(*,'(A40,1X,F16.6)') ' S :',2d0*S + 1d0
write(*,'(A40,1X,F16.6)') ' <S**2> :',S2
write(*,'(A60)') '-------------------------------------------------'
write(*,'(A45)') ' Dipole moment (Debye) '
write(*,'(19X,4A10)') 'X','Y','Z','Tot.'
write(*,'(19X,4F10.6)') (dipole(ixyz)*auToD,ixyz=1,ncart),norm2(dipole)*auToD
write(*,'(A60)') '-------------------------------------------------'
write(*,*)
! Print results
write(*,'(A50)') '-----------------------------------------'
write(*,'(A50)') 'ROHF orbital coefficients '
write(*,'(A50)') '-----------------------------------------'
call matout(nBas,nBas,c)
write(*,*)
write(*,'(A50)') '---------------------------------------'
write(*,'(A50)') ' ROHF orbital energies '
write(*,'(A50)') '---------------------------------------'
call matout(nBas,1,e)
write(*,*)
end subroutine