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qp2/plugins/local/bi_ortho_mos/grad_bi_ort_mos_in_r.irp.f

101 lines
3.7 KiB
Fortran

BEGIN_PROVIDER[double precision, mos_r_grad_in_r_array,(mo_num,n_points_final_grid,3)]
implicit none
BEGIN_DOC
! 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
!
! k = 1 : x, k= 2, y, k 3, z
END_DOC
integer :: m
mos_r_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_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)
enddo
END_PROVIDER
BEGIN_PROVIDER[double precision, mos_r_grad_in_r_array_transp,(3,mo_num,n_points_final_grid)]
implicit none
BEGIN_DOC
! 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
!
! k = 1 : x, k= 2, y, k 3, z
END_DOC
integer :: m
integer :: i,j
mos_r_grad_in_r_array_transp = 0.d0
do i = 1, n_points_final_grid
do j = 1, mo_num
do m = 1, 3
mos_r_grad_in_r_array_transp(m,j,i) = mos_r_grad_in_r_array(j,i,m)
enddo
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER[double precision, mos_r_grad_in_r_array_transp_bis,(3,n_points_final_grid,mo_num)]
implicit none
BEGIN_DOC
! 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
END_DOC
integer :: m
integer :: i,j
mos_r_grad_in_r_array_transp_bis = 0.d0
do j = 1, mo_num
do i = 1, n_points_final_grid
do m = 1, 3
mos_r_grad_in_r_array_transp_bis(m,i,j) = mos_r_grad_in_r_array(j,i,m)
enddo
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER[double precision, mos_l_grad_in_r_array,(mo_num,n_points_final_grid,3)]
implicit none
BEGIN_DOC
! 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
!
! k = 1 : x, k= 2, y, k 3, z
END_DOC
integer :: m
mos_l_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_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)
enddo
END_PROVIDER
BEGIN_PROVIDER[double precision, mos_l_grad_in_r_array_transp,(3,mo_num,n_points_final_grid)]
implicit none
BEGIN_DOC
! 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
!
! k = 1 : x, k= 2, y, k 3, z
END_DOC
integer :: m
integer :: i,j
mos_l_grad_in_r_array_transp = 0.d0
do i = 1, n_points_final_grid
do j = 1, mo_num
do m = 1, 3
mos_l_grad_in_r_array_transp(m,j,i) = mos_l_grad_in_r_array(j,i,m)
enddo
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER[double precision, mos_l_grad_in_r_array_transp_bis,(3,n_points_final_grid,mo_num)]
implicit none
BEGIN_DOC
! 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
END_DOC
integer :: m
integer :: i,j
mos_l_grad_in_r_array_transp_bis = 0.d0
do j = 1, mo_num
do i = 1, n_points_final_grid
do m = 1, 3
mos_l_grad_in_r_array_transp_bis(m,i,j) = mos_l_grad_in_r_array(j,i,m)
enddo
enddo
enddo
END_PROVIDER