PTEROSOR/QuantumPackage
10
0
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2025-01-03 10:05:52 +01:00
Code Releases Activity

COLLAPSE(4) -> COLLAPSE(3)

Browse Source
This commit is contained in:
Abdallah Ammar 2024-05-11 10:27:03 +02:00
parent 9c0350ef35
commit 6e2f28b97f
2 changed files with 7 additions and 8 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

6
plugins/local/non_h_ints_mu/deb_aos.irp.f
View File

@ -31,6 +31,9 @@ subroutine print_aos()
integer :: i, ipoint integer :: i, ipoint
double precision :: r(3) double precision :: r(3)
double precision :: ao_val, ao_der(3), ao_lap double precision :: ao_val, ao_der(3), ao_lap
double precision :: accu_vgl(5)
double precision :: accu_vgl_nrm(5)
double precision :: mo_val, mo_der(3), mo_lap double precision :: mo_val, mo_der(3), mo_lap
PROVIDE final_grid_points aos_in_r_array aos_grad_in_r_array aos_lapl_in_r_array PROVIDE final_grid_points aos_in_r_array aos_grad_in_r_array aos_lapl_in_r_array
@ -40,9 +43,6 @@ subroutine print_aos()
write(1000, '(3(f15.7, 3X))') r write(1000, '(3(f15.7, 3X))') r
enddo enddo
double precision :: accu_vgl(5)
double precision :: accu_vgl_nrm(5)
do ipoint = 1, n_points_final_grid do ipoint = 1, n_points_final_grid
do i = 1, ao_num do i = 1, ao_num
ao_val = aos_in_r_array (i,ipoint) ao_val = aos_in_r_array (i,ipoint)

9
plugins/local/non_h_ints_mu/total_tc_int.irp.f
View File

@ -78,7 +78,7 @@ BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_n
!$OMP PRIVATE (i, j, k, l, ipoint, ao_i_r, ao_k_r, weight1) & !$OMP PRIVATE (i, j, k, l, ipoint, ao_i_r, ao_k_r, weight1) &
!$OMP SHARED (ao_num, n_points_final_grid, ao_two_e_tc_tot, & !$OMP SHARED (ao_num, n_points_final_grid, ao_two_e_tc_tot, &
!$OMP aos_in_r_array_transp, final_weight_at_r_vector, int2_grad1_u12_square_ao) !$OMP aos_in_r_array_transp, final_weight_at_r_vector, int2_grad1_u12_square_ao)
!$OMP DO COLLAPSE(4) !$OMP DO COLLAPSE(3)
do i = 1, ao_num do i = 1, ao_num
do k = 1, ao_num do k = 1, ao_num
do l = 1, ao_num do l = 1, ao_num
@ -188,7 +188,7 @@ BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_n
!$OMP SHARED (ao_num, n_points_final_grid, ao_two_e_tc_tot, & !$OMP SHARED (ao_num, n_points_final_grid, ao_two_e_tc_tot, &
!$OMP aos_in_r_array_transp, final_weight_at_r_vector, & !$OMP aos_in_r_array_transp, final_weight_at_r_vector, &
!$OMP int2_grad1_u12_ao, aos_grad_in_r_array_transp_bis) !$OMP int2_grad1_u12_ao, aos_grad_in_r_array_transp_bis)
!$OMP DO COLLAPSE(4) !$OMP DO COLLAPSE(3)
do i = 1, ao_num do i = 1, ao_num
do k = 1, ao_num do k = 1, ao_num
do l = 1, ao_num do l = 1, ao_num
@ -270,7 +270,7 @@ BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_n
!$OMP PARALLEL DEFAULT(NONE) & !$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(i, j, k, l, integ_zero, integ_val) & !$OMP PRIVATE(i, j, k, l, integ_zero, integ_val) &
!$OMP SHARED(ao_num, ao_two_e_tc_tot) !$OMP SHARED(ao_num, ao_two_e_tc_tot)
!$OMP DO COLLAPSE(4) !$OMP DO COLLAPSE(3)
do j = 1, ao_num do j = 1, ao_num
do l = 1, ao_num do l = 1, ao_num
do i = 1, ao_num do i = 1, ao_num
@ -293,7 +293,7 @@ BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_n
!$OMP PARALLEL DEFAULT(NONE) & !$OMP PARALLEL DEFAULT(NONE) &
!$OMP SHARED(ao_num, ao_two_e_tc_tot, ao_integrals_map) & !$OMP SHARED(ao_num, ao_two_e_tc_tot, ao_integrals_map) &
!$OMP PRIVATE(i, j, k, l) !$OMP PRIVATE(i, j, k, l)
!$OMP DO COLLAPSE(4) !$OMP DO COLLAPSE(3)
do j = 1, ao_num do j = 1, ao_num
do l = 1, ao_num do l = 1, ao_num
do i = 1, ao_num do i = 1, ao_num
@ -306,7 +306,6 @@ BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_n
enddo enddo
!$OMP END DO !$OMP END DO
!$OMP END PARALLEL !$OMP END PARALLEL
!call clear_ao_map()
FREE ao_integrals_map FREE ao_integrals_map
endif endif