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qp2/src/non_h_ints_mu/grad_squared_manu.irp.f

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9.1 KiB
Fortran
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BEGIN_PROVIDER [double precision, tc_grad_square_ao_test, (ao_num, ao_num, ao_num, ao_num)]
BEGIN_DOC
!
! tc_grad_square_ao_test(k,i,l,j) = -1/2 <kl | |\grad_1 u(r1,r2)|^2 + |\grad_1 u(r1,r2)|^2 | ij>
!
END_DOC
implicit none
integer :: ipoint, i, j, k, l
double precision :: weight1, ao_ik_r, ao_i_r,contrib,contrib2
double precision :: time0, time1
double precision, allocatable :: b_mat(:,:,:), tmp(:,:,:)
print*, ' providing tc_grad_square_ao_test ...'
call wall_time(time0)
if(read_tc_integ) then
open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/tc_grad_square_ao_test', action="read")
read(11) tc_grad_square_ao_test
close(11)
else
provide u12sq_j1bsq_test u12_grad1_u12_j1b_grad1_j1b_test grad12_j12_test
allocate(b_mat(n_points_final_grid,ao_num,ao_num), tmp(ao_num,ao_num,n_points_final_grid))
b_mat = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, k, ipoint) &
!$OMP SHARED (aos_in_r_array_transp, b_mat, ao_num, n_points_final_grid, final_weight_at_r_vector)
!$OMP DO SCHEDULE (static)
do i = 1, ao_num
do k = 1, ao_num
do ipoint = 1, n_points_final_grid
b_mat(ipoint,k,i) = final_weight_at_r_vector(ipoint) * aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,k)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
tmp = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (j, l, ipoint) &
!$OMP SHARED (tmp, ao_num, n_points_final_grid, u12sq_j1bsq_test, u12_grad1_u12_j1b_grad1_j1b_test, grad12_j12_test)
!$OMP DO SCHEDULE (static)
do ipoint = 1, n_points_final_grid
do j = 1, ao_num
do l = 1, ao_num
tmp(l,j,ipoint) = u12sq_j1bsq_test(l,j,ipoint) + u12_grad1_u12_j1b_grad1_j1b_test(l,j,ipoint) + 0.5d0 * grad12_j12_test(l,j,ipoint)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
tc_grad_square_ao_test = 0.d0
call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
, tmp(1,1,1), ao_num*ao_num, b_mat(1,1,1), n_points_final_grid &
, 1.d0, tc_grad_square_ao_test, ao_num*ao_num)
deallocate(tmp, b_mat)
call sum_A_At(tc_grad_square_ao_test(1,1,1,1), ao_num*ao_num)
endif
if(write_tc_integ.and.mpi_master) then
open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/tc_grad_square_ao_test', action="write")
call ezfio_set_work_empty(.False.)
write(11) tc_grad_square_ao_test
close(11)
call ezfio_set_tc_keywords_io_tc_integ('Read')
endif
call wall_time(time1)
print*, ' Wall time for tc_grad_square_ao_test = ', time1 - time0
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, tc_grad_square_ao_test_ref, (ao_num, ao_num, ao_num, ao_num)]
BEGIN_DOC
!
! tc_grad_square_ao_test_ref(k,i,l,j) = -1/2 <kl | |\grad_1 u(r1,r2)|^2 + |\grad_1 u(r1,r2)|^2 | ij>
!
END_DOC
implicit none
integer :: ipoint, i, j, k, l
double precision :: weight1, ao_ik_r, ao_i_r,contrib,contrib2
double precision :: time0, time1
double precision, allocatable :: ac_mat(:,:,:,:), b_mat(:,:,:), tmp(:,:,:)
print*, ' providing tc_grad_square_ao_test_ref ...'
call wall_time(time0)
provide u12sq_j1bsq_test u12_grad1_u12_j1b_grad1_j1b_test grad12_j12_test
allocate(ac_mat(ao_num,ao_num,ao_num,ao_num), b_mat(n_points_final_grid,ao_num,ao_num), tmp(ao_num,ao_num,n_points_final_grid))
b_mat = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, k, ipoint) &
!$OMP SHARED (aos_in_r_array_transp, b_mat, ao_num, n_points_final_grid, final_weight_at_r_vector)
!$OMP DO SCHEDULE (static)
do i = 1, ao_num
do k = 1, ao_num
do ipoint = 1, n_points_final_grid
b_mat(ipoint,k,i) = final_weight_at_r_vector(ipoint) * aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,k)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
tmp = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (j, l, ipoint) &
!$OMP SHARED (tmp, ao_num, n_points_final_grid, u12sq_j1bsq_test, u12_grad1_u12_j1b_grad1_j1b_test, grad12_j12_test)
!$OMP DO SCHEDULE (static)
do ipoint = 1, n_points_final_grid
do j = 1, ao_num
do l = 1, ao_num
tmp(l,j,ipoint) = u12sq_j1bsq_test(l,j,ipoint) + u12_grad1_u12_j1b_grad1_j1b_test(l,j,ipoint) + 0.5d0 * grad12_j12_test(l,j,ipoint)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
ac_mat = 0.d0
call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
, tmp(1,1,1), ao_num*ao_num, b_mat(1,1,1), n_points_final_grid &
, 1.d0, ac_mat, ao_num*ao_num)
deallocate(tmp, b_mat)
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, j, k, l) &
!$OMP SHARED (ac_mat, tc_grad_square_ao_test_ref, ao_num)
!$OMP DO SCHEDULE (static)
do j = 1, ao_num
do l = 1, ao_num
do i = 1, ao_num
do k = 1, ao_num
tc_grad_square_ao_test_ref(k,i,l,j) = ac_mat(k,i,l,j) + ac_mat(l,j,k,i)
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
deallocate(ac_mat)
call wall_time(time1)
print*, ' Wall time for tc_grad_square_ao_test_ref = ', time1 - time0
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, u12sq_j1bsq_test, (ao_num, ao_num, n_points_final_grid) ]
implicit none
integer :: ipoint, i, j
double precision :: tmp_x, tmp_y, tmp_z
double precision :: tmp1
double precision :: time0, time1
print*, ' providing u12sq_j1bsq_test ...'
call wall_time(time0)
do ipoint = 1, n_points_final_grid
tmp_x = v_1b_grad(1,ipoint)
tmp_y = v_1b_grad(2,ipoint)
tmp_z = v_1b_grad(3,ipoint)
tmp1 = -0.5d0 * (tmp_x * tmp_x + tmp_y * tmp_y + tmp_z * tmp_z)
do j = 1, ao_num
do i = 1, ao_num
u12sq_j1bsq_test(i,j,ipoint) = tmp1 * int2_u2_j1b2_test(i,j,ipoint)
enddo
enddo
enddo
call wall_time(time1)
print*, ' Wall time for u12sq_j1bsq_test = ', time1 - time0
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, u12_grad1_u12_j1b_grad1_j1b_test, (ao_num, ao_num, n_points_final_grid) ]
implicit none
integer :: ipoint, i, j, m, igauss
double precision :: x, y, z
double precision :: tmp_v, tmp_x, tmp_y, tmp_z
double precision :: tmp3, tmp4, tmp5, tmp6, tmp7, tmp8, tmp9
double precision :: time0, time1
double precision, external :: overlap_gauss_r12_ao
print*, ' providing u12_grad1_u12_j1b_grad1_j1b_test ...'
provide int2_u_grad1u_x_j1b2_test
call wall_time(time0)
do ipoint = 1, n_points_final_grid
x = final_grid_points(1,ipoint)
y = final_grid_points(2,ipoint)
z = final_grid_points(3,ipoint)
tmp_v = v_1b (ipoint)
tmp_x = v_1b_grad(1,ipoint)
tmp_y = v_1b_grad(2,ipoint)
tmp_z = v_1b_grad(3,ipoint)
tmp3 = tmp_v * tmp_x
tmp4 = tmp_v * tmp_y
tmp5 = tmp_v * tmp_z
tmp6 = -x * tmp3
tmp7 = -y * tmp4
tmp8 = -z * tmp5
do j = 1, ao_num
do i = 1, ao_num
tmp9 = int2_u_grad1u_j1b2_test(i,j,ipoint)
u12_grad1_u12_j1b_grad1_j1b_test(i,j,ipoint) = tmp6 * tmp9 + tmp3 * int2_u_grad1u_x_j1b2_test(i,j,ipoint,1) &
+ tmp7 * tmp9 + tmp4 * int2_u_grad1u_x_j1b2_test(i,j,ipoint,2) &
+ tmp8 * tmp9 + tmp5 * int2_u_grad1u_x_j1b2_test(i,j,ipoint,3)
enddo
enddo
enddo
call wall_time(time1)
print*, ' Wall time for u12_grad1_u12_j1b_grad1_j1b_test = ', time1 - time0
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, grad12_j12_test, (ao_num, ao_num, n_points_final_grid) ]
implicit none
integer :: ipoint, i, j, m, igauss
double precision :: r(3), delta, coef
double precision :: tmp1
double precision :: time0, time1
double precision, external :: overlap_gauss_r12_ao
provide int2_grad1u2_grad2u2_j1b2_test
print*, ' providing grad12_j12_test ...'
call wall_time(time0)
PROVIDE j1b_type
if(j1b_type .eq. 3) then
do ipoint = 1, n_points_final_grid
tmp1 = v_1b(ipoint)
tmp1 = tmp1 * tmp1
do j = 1, ao_num
do i = 1, ao_num
grad12_j12_test(i,j,ipoint) = tmp1 * int2_grad1u2_grad2u2_j1b2_test(i,j,ipoint)
enddo
enddo
enddo
else
grad12_j12_test = 0.d0
do ipoint = 1, n_points_final_grid
r(1) = final_grid_points(1,ipoint)
r(2) = final_grid_points(2,ipoint)
r(3) = final_grid_points(3,ipoint)
do j = 1, ao_num
do i = 1, ao_num
do igauss = 1, n_max_fit_slat
delta = expo_gauss_1_erf_x_2(igauss)
coef = coef_gauss_1_erf_x_2(igauss)
grad12_j12_test(i,j,ipoint) += -0.25d0 * coef * overlap_gauss_r12_ao(r, delta, i, j)
enddo
enddo
enddo
enddo
endif
call wall_time(time1)
print*, ' Wall time for grad12_j12_test = ', time1 - time0
END_PROVIDER
! ---
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