mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-27 06:43:48 +01:00
36 lines
867 B
Fortran
36 lines
867 B
Fortran
|
subroutine give_all_act_mos_at_r(r,mos_array)
|
||
|
|
implicit none
|
||
|
|
double precision, intent(in) :: r(3)
|
||
|
|
double precision, intent(out) :: mos_array(n_act_orb)
|
||
|
|
double precision :: aos_array(ao_num),accu
|
||
|
|
integer :: i,j,iorb
|
||
|
|
!print*,'n_act_orb = ',n_act_orb
|
||
|
|
call give_all_aos_at_r(r,aos_array)
|
||
|
|
do i = 1, n_act_orb
|
||
|
|
iorb = list_act(i)
|
||
|
|
accu = 0.d0
|
||
|
|
do j = 1, ao_num
|
||
|
|
accu += mo_coef(j,iorb) * aos_array(j)
|
||
|
|
enddo
|
||
|
|
mos_array(i) = accu
|
||
|
|
enddo
|
||
|
|
end
|
||
|
|
|
||
|
|
subroutine give_all_core_mos_at_r(r,mos_array)
|
||
|
|
implicit none
|
||
|
|
double precision, intent(in) :: r(3)
|
||
|
|
double precision, intent(out) :: mos_array(n_core_orb)
|
||
|
|
double precision :: aos_array(ao_num),accu
|
||
|
|
integer :: i,j,iorb
|
||
|
|
call give_all_aos_at_r(r,aos_array)
|
||
|
|
do i = 1, n_core_orb
|
||
|
|
iorb = list_core(i)
|
||
|
|
accu = 0.d0
|
||
|
|
do j = 1, ao_num
|
||
|
|
accu += mo_coef(j,iorb) * aos_array(j)
|
||
|
|
enddo
|
||
|
|
mos_array(i) = accu
|
||
|
|
enddo
|
||
|
|
end
|
||
|
|
|