mirror of
https://github.com/pfloos/quack
synced 2024-11-07 06:33:55 +01:00
30 lines
517 B
Fortran
30 lines
517 B
Fortran
|
subroutine spatial_to_spin_MO_energy(nBas,e,nBas2,se)
|
||
|
|
|
||
|
|
! Convert ERIs from spatial to spin orbitals
|
||
|
|
|
||
|
|
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
|