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138 lines
3.2 KiB
Fortran
138 lines
3.2 KiB
Fortran
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! TODO: left & right MO without duplicate AO calculation
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! ---
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BEGIN_PROVIDER[double precision, mos_r_in_r_array, (mo_num, n_points_final_grid)]
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BEGIN_DOC
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! mos_in_r_array(i,j) = value of the ith RIGHT mo on the jth grid point
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END_DOC
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implicit none
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integer :: i, j
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double precision :: mos_array(mo_num), r(3)
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!$OMP PARALLEL DO &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i, j, r, mos_array) &
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!$OMP SHARED (mos_r_in_r_array, n_points_final_grid, mo_num, final_grid_points)
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do i = 1, n_points_final_grid
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r(1) = final_grid_points(1,i)
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r(2) = final_grid_points(2,i)
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r(3) = final_grid_points(3,i)
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call give_all_mos_r_at_r(r, mos_array)
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do j = 1, mo_num
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mos_r_in_r_array(j,i) = mos_array(j)
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enddo
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enddo
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!$OMP END PARALLEL DO
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END_PROVIDER
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! ---
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BEGIN_PROVIDER[double precision, mos_r_in_r_array_transp, (n_points_final_grid, mo_num)]
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BEGIN_DOC
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! mos_r_in_r_array_transp(i,j) = value of the jth mo on the ith grid point
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END_DOC
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implicit none
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integer :: i,j
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do i = 1, n_points_final_grid
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do j = 1, mo_num
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mos_r_in_r_array_transp(i,j) = mos_r_in_r_array(j,i)
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enddo
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enddo
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END_PROVIDER
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! ---
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subroutine give_all_mos_r_at_r(r, mos_r_array)
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BEGIN_DOC
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! mos_r_array(i) = ith RIGHT MO function evaluated at "r"
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END_DOC
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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_r_array(mo_num)
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double precision :: aos_array(ao_num)
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call give_all_aos_at_r(r, aos_array)
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call dgemv('N', mo_num, ao_num, 1.d0, mo_r_coef_transp, mo_num, aos_array, 1, 0.d0, mos_r_array, 1)
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end subroutine give_all_mos_r_at_r
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! ---
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BEGIN_PROVIDER[double precision, mos_l_in_r_array, (mo_num, n_points_final_grid)]
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BEGIN_DOC
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! mos_in_r_array(i,j) = value of the ith LEFT mo on the jth grid point
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END_DOC
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implicit none
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integer :: i, j
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double precision :: mos_array(mo_num), r(3)
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!$OMP PARALLEL DO &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i,r,mos_array,j) &
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!$OMP SHARED(mos_l_in_r_array,n_points_final_grid,mo_num,final_grid_points)
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do i = 1, n_points_final_grid
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r(1) = final_grid_points(1,i)
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r(2) = final_grid_points(2,i)
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r(3) = final_grid_points(3,i)
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call give_all_mos_l_at_r(r, mos_array)
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do j = 1, mo_num
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mos_l_in_r_array(j,i) = mos_array(j)
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enddo
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enddo
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!$OMP END PARALLEL DO
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END_PROVIDER
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! ---
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subroutine give_all_mos_l_at_r(r, mos_l_array)
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BEGIN_DOC
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! mos_l_array(i) = ith LEFT MO function evaluated at "r"
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END_DOC
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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_l_array(mo_num)
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double precision :: aos_array(ao_num)
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call give_all_aos_at_r(r, aos_array)
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call dgemv('N', mo_num, ao_num, 1.d0, mo_l_coef_transp, mo_num, aos_array, 1, 0.d0, mos_l_array, 1)
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end subroutine give_all_mos_l_at_r
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! ---
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BEGIN_PROVIDER[double precision, mos_l_in_r_array_transp, (n_points_final_grid,mo_num)]
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BEGIN_DOC
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! mos_l_in_r_array_transp(i,j) = value of the jth mo on the ith grid point
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END_DOC
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implicit none
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integer :: i, j
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do i = 1, n_points_final_grid
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do j = 1, mo_num
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mos_l_in_r_array_transp(i,j) = mos_l_in_r_array(j,i)
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enddo
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enddo
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END_PROVIDER
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! ---
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