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101 lines
3.7 KiB
Fortran
101 lines
3.7 KiB
Fortran
BEGIN_PROVIDER[double precision, mos_r_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_r_grad_in_r_array(i,j,k) = value of the kth component of the gradient of ith RIGHT 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_r_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_r_coef_transp,mo_num,aos_grad_in_r_array(1,1,m),ao_num,0.d0,mos_r_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_r_grad_in_r_array_transp,(3,mo_num,n_points_final_grid)]
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implicit none
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BEGIN_DOC
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! mos_r_grad_in_r_array_transp(i,j,k) = value of the kth component of the gradient of jth RIGHT 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_r_grad_in_r_array_transp = 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_r_grad_in_r_array_transp(m,j,i) = mos_r_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_r_grad_in_r_array_transp_bis,(3,n_points_final_grid,mo_num)]
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implicit none
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BEGIN_DOC
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! mos_r_grad_in_r_array_transp(i,j,k) = value of the ith component of the gradient on the jth grid point of jth RIGHT MO
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END_DOC
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integer :: m
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integer :: i,j
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mos_r_grad_in_r_array_transp_bis = 0.d0
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do j = 1, mo_num
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do i = 1, n_points_final_grid
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do m = 1, 3
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mos_r_grad_in_r_array_transp_bis(m,i,j) = mos_r_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_l_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_l_grad_in_r_array(i,j,k) = value of the kth component of the gradient of ith RIGHT 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_l_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_r_coef_transp,mo_num,aos_grad_in_r_array(1,1,m),ao_num,0.d0,mos_l_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_l_grad_in_r_array_transp,(3,mo_num,n_points_final_grid)]
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implicit none
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BEGIN_DOC
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! mos_l_grad_in_r_array_transp(i,j,k) = value of the kth component of the gradient of jth RIGHT 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_l_grad_in_r_array_transp = 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_l_grad_in_r_array_transp(m,j,i) = mos_l_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_l_grad_in_r_array_transp_bis,(3,n_points_final_grid,mo_num)]
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implicit none
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BEGIN_DOC
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! mos_l_grad_in_r_array_transp(i,j,k) = value of the ith component of the gradient on the jth grid point of jth RIGHT MO
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END_DOC
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integer :: m
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integer :: i,j
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mos_l_grad_in_r_array_transp_bis = 0.d0
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do j = 1, mo_num
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do i = 1, n_points_final_grid
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do m = 1, 3
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mos_l_grad_in_r_array_transp_bis(m,i,j) = mos_l_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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