184 lines
4.9 KiB
Fortran
184 lines
4.9 KiB
Fortran
BEGIN_PROVIDER[double precision, mos_in_r_array, (mo_num,n_points_final_grid)]
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implicit none
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BEGIN_DOC
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! mos_in_r_array(i,j) = value of the ith mo on the jth grid point
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END_DOC
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integer :: i,j
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double precision :: mos_array(mo_num), r(3)
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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_at_r(r,mos_array)
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do j = 1, mo_num
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mos_in_r_array(j,i) = mos_array(j)
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER[double precision, mos_in_r_array_omp, (mo_num,n_points_final_grid)]
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implicit none
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BEGIN_DOC
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! mos_in_r_array(i,j) = value of the ith mo on the jth grid point
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END_DOC
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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_in_r_array_omp,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_at_r(r,mos_array)
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do j = 1, mo_num
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mos_in_r_array_omp(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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BEGIN_PROVIDER[double precision, mos_in_r_array_transp,(n_points_final_grid,mo_num)]
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implicit none
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BEGIN_DOC
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! mos_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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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_in_r_array_transp(i,j) = mos_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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BEGIN_PROVIDER[double precision, mos_grad_in_r_array,(mo_num,n_points_final_grid,3)]
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implicit none
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BEGIN_DOC
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! mos_grad_in_r_array(i,j,k) = value of the kth component of the gradient of ith mo on the jth grid point
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!
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! 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
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!
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! k = 1 : x, k= 2, y, k 3, z
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END_DOC
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integer :: m
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mos_grad_in_r_array = 0.d0
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do m=1,3
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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)
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enddo
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END_PROVIDER
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BEGIN_PROVIDER[double precision, mos_grad_in_r_array_tranp,(3,mo_num,n_points_final_grid)]
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implicit none
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BEGIN_DOC
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! 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
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!
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! k = 1 : x, k= 2, y, k 3, z
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END_DOC
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integer :: m
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integer :: i,j
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mos_grad_in_r_array_tranp = 0.d0
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do i = 1, n_points_final_grid
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do j = 1, mo_num
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do m = 1, 3
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mos_grad_in_r_array_tranp(m,j,i) = mos_grad_in_r_array(j,i,m)
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enddo
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER[double precision, mos_grad_in_r_array_transp_bis, (n_points_final_grid,mo_num,3)]
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implicit none
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BEGIN_DOC
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! Transposed gradients
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!
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END_DOC
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integer :: i,j,m
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do m = 1, 3
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do j = 1, mo_num
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do i = 1, n_points_final_grid
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mos_grad_in_r_array_transp_bis(i,j,m) = mos_grad_in_r_array(j,i,m)
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enddo
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, alpha_dens_kin_in_r, (n_points_final_grid)]
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&BEGIN_PROVIDER [double precision, beta_dens_kin_in_r, (n_points_final_grid)]
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implicit none
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integer :: i,m,j
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alpha_dens_kin_in_r = 0.d0
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beta_dens_kin_in_r = 0.d0
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do i = 1, n_points_final_grid
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do j = 1, elec_alpha_num
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do m = 1, 3
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alpha_dens_kin_in_r(i) += 0.5d0 * mos_grad_in_r_array_tranp(m,j,i)**2.d0
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enddo
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enddo
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do j = 1, elec_beta_num
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do m = 1, 3
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beta_dens_kin_in_r(i) += 0.5d0 * mos_grad_in_r_array_tranp(m,j,i)**2.d0
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enddo
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER[double precision, mos_lapl_in_r_array,(mo_num,n_points_final_grid,3)]
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implicit none
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BEGIN_DOC
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! mos_lapl_in_r_array(i,j,k) = value of the kth component of the laplacian of ith mo on the jth grid point
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!
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! k = 1 : x, k= 2, y, k 3, z
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END_DOC
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integer :: m
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mos_lapl_in_r_array = 0.d0
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do m=1,3
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call dgemm('N','N',mo_num,n_points_final_grid,ao_num,1.d0,mo_coef_transp,mo_num,aos_lapl_in_r_array_transp(1,1,m),ao_num,0.d0,mos_lapl_in_r_array(1,1,m),mo_num)
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enddo
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END_PROVIDER
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BEGIN_PROVIDER[double precision, mos_lapl_in_r_array_tranp,(3,mo_num,n_points_final_grid)]
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implicit none
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BEGIN_DOC
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! mos_lapl_in_r_array_transp(i,j,k) = value of the kth component of the laplient of jth mo on the ith grid point
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!
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! k = 1 : x, k= 2, y, k 3, z
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END_DOC
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integer :: m
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integer :: i,j
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mos_lapl_in_r_array_tranp = 0.d0
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do i = 1, n_points_final_grid
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do j = 1, mo_num
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do m = 1, 3
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mos_lapl_in_r_array_tranp(m,j,i) = mos_lapl_in_r_array(j,i,m)
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enddo
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER[double precision, mos_grad_in_r_array_transp_3, (3,n_points_final_grid,mo_num)]
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implicit none
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BEGIN_DOC
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! Transposed gradients
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!
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END_DOC
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integer :: i,j,m
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double precision :: mos_array(mo_num), r(3)
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double precision :: mos_grad_array(3,mo_num)
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do m = 1, 3
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do j = 1, mo_num
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do i = 1, n_points_final_grid
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mos_grad_in_r_array_transp_3(m,i,j) = mos_grad_in_r_array(j,i,m)
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enddo
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enddo
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enddo
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END_PROVIDER
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