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