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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-07-19 17:23:25 +02:00
qp2/src/dft_utils_in_r/mo_in_r.irp.f
2022-01-25 18:20:03 +01:00

184 lines
4.9 KiB
Fortran

BEGIN_PROVIDER[double precision, mos_in_r_array, (mo_num,n_points_final_grid)]
implicit none
BEGIN_DOC
! mos_in_r_array(i,j) = value of the ith mo on the jth 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)
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER[double precision, mos_in_r_array_omp, (mo_num,n_points_final_grid)]
implicit none
BEGIN_DOC
! mos_in_r_array(i,j) = value of the ith mo on the jth grid point
END_DOC
integer :: i,j
double precision :: mos_array(mo_num), r(3)
!$OMP PARALLEL DO &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,r,mos_array,j) &
!$OMP SHARED(mos_in_r_array_omp,n_points_final_grid,mo_num,final_grid_points)
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_omp(j,i) = mos_array(j)
enddo
enddo
!$OMP END PARALLEL DO
END_PROVIDER
BEGIN_PROVIDER[double precision, mos_in_r_array_transp,(n_points_final_grid,mo_num)]
implicit none
BEGIN_DOC
! mos_in_r_array_transp(i,j) = value of the jth mo on the ith grid point
END_DOC
integer :: i,j
do i = 1, n_points_final_grid
do j = 1, mo_num
mos_in_r_array_transp(i,j) = mos_in_r_array(j,i)
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_grad_in_r_array_tranp,(3,mo_num,n_points_final_grid)]
implicit none
BEGIN_DOC
! 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
integer :: i,j
mos_grad_in_r_array_tranp = 0.d0
do i = 1, n_points_final_grid
do j = 1, mo_num
do m = 1, 3
mos_grad_in_r_array_tranp(m,j,i) = mos_grad_in_r_array(j,i,m)
enddo
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER[double precision, mos_grad_in_r_array_transp_bis, (n_points_final_grid,mo_num,3)]
implicit none
BEGIN_DOC
! Transposed gradients
!
END_DOC
integer :: i,j,m
do m = 1, 3
do j = 1, mo_num
do i = 1, n_points_final_grid
mos_grad_in_r_array_transp_bis(i,j,m) = mos_grad_in_r_array(j,i,m)
enddo
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, alpha_dens_kin_in_r, (n_points_final_grid)]
&BEGIN_PROVIDER [double precision, beta_dens_kin_in_r, (n_points_final_grid)]
implicit none
integer :: i,m,j
alpha_dens_kin_in_r = 0.d0
beta_dens_kin_in_r = 0.d0
do i = 1, n_points_final_grid
do j = 1, elec_alpha_num
do m = 1, 3
alpha_dens_kin_in_r(i) += 0.5d0 * mos_grad_in_r_array_tranp(m,j,i)**2.d0
enddo
enddo
do j = 1, elec_beta_num
do m = 1, 3
beta_dens_kin_in_r(i) += 0.5d0 * mos_grad_in_r_array_tranp(m,j,i)**2.d0
enddo
enddo
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
!
! 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_transp(1,1,m),ao_num,0.d0,mos_lapl_in_r_array(1,1,m),mo_num)
enddo
END_PROVIDER
BEGIN_PROVIDER[double precision, mos_lapl_in_r_array_tranp,(3,mo_num,n_points_final_grid)]
implicit none
BEGIN_DOC
! 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
!
! k = 1 : x, k= 2, y, k 3, z
END_DOC
integer :: m
integer :: i,j
mos_lapl_in_r_array_tranp = 0.d0
do i = 1, n_points_final_grid
do j = 1, mo_num
do m = 1, 3
mos_lapl_in_r_array_tranp(m,j,i) = mos_lapl_in_r_array(j,i,m)
enddo
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER[double precision, mos_grad_in_r_array_transp_3, (3,n_points_final_grid,mo_num)]
implicit none
BEGIN_DOC
! Transposed gradients
!
END_DOC
integer :: i,j,m
double precision :: mos_array(mo_num), r(3)
double precision :: mos_grad_array(3,mo_num)
do m = 1, 3
do j = 1, mo_num
do i = 1, n_points_final_grid
mos_grad_in_r_array_transp_3(m,i,j) = mos_grad_in_r_array(j,i,m)
enddo
enddo
enddo
END_PROVIDER