BEGIN_PROVIDER[double precision, mos_in_r_array, (mo_num,n_points_final_grid)] &BEGIN_PROVIDER[double precision, mos_in_r_array_transp,(n_points_final_grid,mo_num)] implicit none BEGIN_DOC ! mos_in_r_array(i,j) = value of the ith mo on the jth grid point ! ! mos_in_r_array_transp(i,j) = value of the jth mo on the ith grid point END_DOC integer :: i,j double precision :: mos_array(mo_num), r(3) do i = 1, n_points_final_grid r(1) = final_grid_points(1,i) r(2) = final_grid_points(2,i) r(3) = final_grid_points(3,i) call give_all_mos_at_r(r,mos_array) do j = 1, mo_num mos_in_r_array(j,i) = mos_array(j) mos_in_r_array_transp(i,j) = mos_array(j) enddo enddo END_PROVIDER BEGIN_PROVIDER[double precision, mos_grad_in_r_array,(mo_num,n_points_final_grid,3)] implicit none BEGIN_DOC ! mos_grad_in_r_array(i,j,k) = value of the kth component of the gradient of ith mo on the jth grid point ! ! mos_grad_in_r_array_transp(i,j,k) = value of the kth component of the gradient of jth mo on the ith grid point ! ! k = 1 : x, k= 2, y, k 3, z END_DOC integer :: m mos_grad_in_r_array = 0.d0 do m=1,3 call dgemm('N','N',mo_num,n_points_final_grid,ao_num,1.d0,mo_coef_transp,mo_num,aos_grad_in_r_array(1,1,m),ao_num,0.d0,mos_grad_in_r_array(1,1,m),mo_num) enddo END_PROVIDER BEGIN_PROVIDER[double precision, mos_lapl_in_r_array,(mo_num,n_points_final_grid,3)] implicit none BEGIN_DOC ! mos_lapl_in_r_array(i,j,k) = value of the kth component of the laplacian of ith mo on the jth grid point ! ! mos_lapl_in_r_array_transp(i,j,k) = value of the kth component of the laplacian of jth mo on the ith grid point ! ! k = 1 : x, k= 2, y, k 3, z END_DOC integer :: m mos_lapl_in_r_array = 0.d0 do m=1,3 call dgemm('N','N',mo_num,n_points_final_grid,ao_num,1.d0,mo_coef_transp,mo_num,aos_lapl_in_r_array(1,1,m),ao_num,0.d0,mos_lapl_in_r_array(1,1,m),mo_num) enddo END_PROVIDER