LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-09 06:53:38 +01:00
Code Releases Activity

Fixed OpenMP

Browse Source
This commit is contained in:
Anthony Scemama 2022-11-20 23:07:43 +01:00
parent 86b4ff44d9
commit 49cc53e919
1 changed files with 61 additions and 55 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

44
src/ao_many_one_e_ints/grad2_jmu_modif.irp.f
View File

@ -11,7 +11,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2, (ao_num, ao_num, n
implicit none
integer :: i, j, ipoint, i_1s, i_fit
double precision :: r(3), int_fit, expo_fit, coef_fit
double precision :: r(3), expo_fit, coef_fit
double precision :: coef, beta, B_center(3)
double precision :: tmp
double precision :: wall0, wall1
@ -22,7 +22,6 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2, (ao_num, ao_num, n
provide mu_erf final_grid_points_transp j1b_pen
call wall_time(wall0)
allocate(int_fit_v(n_points_final_grid))
int2_grad1u2_grad2u2_j1b2(:,:,:) = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
@ -34,6 +33,8 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2, (ao_num, ao_num, n
!$OMP List_all_comb_b3_coef, List_all_comb_b3_expo, &
!$OMP List_all_comb_b3_cent, int2_grad1u2_grad2u2_j1b2,&
!$OMP ao_overlap_abs)
allocate(int_fit_v(n_points_final_grid))
!$OMP DO SCHEDULE(dynamic)
do i = 1, ao_num
do j = i, ao_num
@ -66,6 +67,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2, (ao_num, ao_num, n
enddo
enddo
!$OMP END DO
deallocate(int_fit_v)
!$OMP END PARALLEL
do ipoint = 1, n_points_final_grid
@ -93,32 +95,28 @@ BEGIN_PROVIDER [ double precision, int2_u2_j1b2, (ao_num, ao_num, n_points_final
implicit none
integer :: i, j, ipoint, i_1s, i_fit
double precision :: r(3), int_fit, expo_fit, coef_fit
double precision :: r(3), expo_fit, coef_fit
double precision :: coef, beta, B_center(3), tmp
double precision :: wall0, wall1
double precision, allocatable :: int_fit_v(:)
double precision, external :: overlap_gauss_r12_ao_with1s
provide mu_erf final_grid_points j1b_pen
provide mu_erf final_grid_points_transp j1b_pen
call wall_time(wall0)
int2_u2_j1b2 = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center, &
!$OMP coef_fit, expo_fit, int_fit, tmp) &
!$OMP SHARED (n_points_final_grid, ao_num, List_all_comb_b3_size, &
!$OMP final_grid_points, n_max_fit_slat, &
!$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center,&
!$OMP coef_fit, expo_fit, int_fit_v, tmp) &
!$OMP SHARED (n_points_final_grid, ao_num, List_all_comb_b3_size,&
!$OMP final_grid_points_transp, n_max_fit_slat, &
!$OMP expo_gauss_j_mu_x_2, coef_gauss_j_mu_x_2, &
!$OMP List_all_comb_b3_coef, List_all_comb_b3_expo, &
!$OMP List_all_comb_b3_cent, int2_u2_j1b2)
allocate(int_fit_v(n_points_final_grid))
!$OMP DO
!do ipoint = 1, 10
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 i = 1, ao_num
do j = i, ao_num
@ -134,18 +132,26 @@ BEGIN_PROVIDER [ double precision, int2_u2_j1b2, (ao_num, ao_num, n_points_final
do i_fit = 1, n_max_fit_slat
expo_fit = expo_gauss_j_mu_x_2(i_fit)
coef_fit = coef_gauss_j_mu_x_2(i_fit)
int_fit = overlap_gauss_r12_ao_with1s(B_center, beta, r, expo_fit, i, j)
coef_fit = coef_gauss_j_mu_x_2(i_fit) * coef
tmp += coef * coef_fit * int_fit
do ipoint = 1, n_points_final_grid
r(1) = final_grid_points_transp(ipoint,1)
r(2) = final_grid_points_transp(ipoint,2)
r(3) = final_grid_points_transp(ipoint,3)
int_fit_v(ipoint) = overlap_gauss_r12_ao_with1s(B_center, beta, r, expo_fit, i, j)
enddo
do ipoint = 1, n_points_final_grid
int2_u2_j1b2(j,i,ipoint) += coef_fit * int_fit_v(ipoint)
enddo
enddo
enddo
int2_u2_j1b2(j,i,ipoint) = tmp
enddo
enddo
enddo
!$OMP END DO
deallocate(int_fit_v)
!$OMP END PARALLEL
do ipoint = 1, n_points_final_grid