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QuAcK/src/utils/spatial_to_spin_MO_energy.f90

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2019-03-19 10:13:33 +01:00
subroutine spatial_to_spin_MO_energy(nBas,e,nBas2,se)
! Convert MO energies from spatial to spin orbitals
2019-03-19 10:13:33 +01:00
implicit none
! Input variables
integer,intent(in) :: nBas,nBas2
double precision,intent(in) :: e(nBas)
! Local variables
integer :: p
! Output variables
double precision,intent(out) :: se(nBas2)
do p=1,nBas2
se(p) = e((p+1)/2)
enddo
! print*,'MO energies in spinorbital basis'
! call matout(nBas2,1,se)
end subroutine spatial_to_spin_MO_energy