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minor modifs
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@ -1,10 +1,13 @@
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BEGIN_PROVIDER [integer, n_points_final_grid]
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implicit none
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BEGIN_DOC
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! Number of points which are non zero
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END_DOC
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implicit none
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integer :: i, j, k, l
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n_points_final_grid = 0
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do j = 1, nucl_num
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do i = 1, n_points_radial_grid -1
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@ -16,9 +19,11 @@ BEGIN_PROVIDER [integer, n_points_final_grid]
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enddo
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enddo
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enddo
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print*,' n_points_final_grid = ', n_points_final_grid
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print*,' n max point = ', n_points_integration_angular*(n_points_radial_grid*nucl_num - 1)
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call ezfio_set_becke_numerical_grid_n_points_final_grid(n_points_final_grid)
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END_PROVIDER
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! ---
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@ -41,6 +46,10 @@ END_PROVIDER
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implicit none
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integer :: i, j, k, l, i_count
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double precision :: r(3)
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double precision :: wall0, wall1
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call wall_time(wall0)
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print *, ' Providing final_grid_points ...'
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i_count = 0
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do j = 1, nucl_num
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@ -65,6 +74,10 @@ END_PROVIDER
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FREE grid_points_per_atom
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FREE final_weight_at_r
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call wall_time(wall1)
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print *, ' wall time for final_grid_points,', wall1 - wall0
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call print_memory_usage()
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END_PROVIDER
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! ---
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@ -1,22 +1,35 @@
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! ---
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program bi_ort_ints
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implicit none
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BEGIN_DOC
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! TODO : Put the documentation of the program here
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END_DOC
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implicit none
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my_grid_becke = .True.
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my_n_pt_r_grid = 10
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my_n_pt_a_grid = 14
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!my_n_pt_r_grid = 10
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!my_n_pt_a_grid = 14
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my_n_pt_r_grid = 30
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my_n_pt_a_grid = 50
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touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
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! call test_3e
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! call test_5idx
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! call test_5idx2
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call test_4idx
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!call test_4idx
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call test_4idx2()
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end
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subroutine test_5idx2
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PROVIDE three_e_5_idx_cycle_2_bi_ort
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end
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subroutine test_4idx2()
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PROVIDE three_e_4_idx_direct_bi_ort
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end
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subroutine test_3e
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implicit none
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integer :: i,k,j,l,m,n,ipoint
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@ -161,8 +161,8 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_bimo_transp, (mo_num, mo_num,
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PROVIDE mo_l_coef mo_r_coef
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PROVIDE int2_grad1_u12_ao_transp
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print *, ' providing int2_grad1_u12_bimo_transp'
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call wall_time(wall0)
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!print *, ' providing int2_grad1_u12_bimo_transp'
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!call wall_time(wall0)
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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@ -180,9 +180,9 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_bimo_transp, (mo_num, mo_num,
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!$OMP END DO
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!$OMP END PARALLEL
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call wall_time(wall1)
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print *, ' Wall time for providing int2_grad1_u12_bimo_transp',wall1 - wall0
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call print_memory_usage()
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!call wall_time(wall1)
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!print *, ' Wall time for providing int2_grad1_u12_bimo_transp',wall1 - wall0
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!call print_memory_usage()
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END_PROVIDER
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@ -194,8 +194,8 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_bimo_t, (n_points_final_grid,
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integer :: i, j, ipoint
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double precision :: wall0, wall1
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call wall_time(wall0)
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print *, ' Providing int2_grad1_u12_bimo_t ...'
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!call wall_time(wall0)
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!print *, ' Providing int2_grad1_u12_bimo_t ...'
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PROVIDE mo_l_coef mo_r_coef
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PROVIDE int2_grad1_u12_bimo_transp
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@ -212,9 +212,9 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_bimo_t, (n_points_final_grid,
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FREE int2_grad1_u12_bimo_transp
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call wall_time(wall1)
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print *, ' wall time for int2_grad1_u12_bimo_t,', wall1 - wall0
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call print_memory_usage()
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!call wall_time(wall1)
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!print *, ' wall time for int2_grad1_u12_bimo_t,', wall1 - wall0
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!call print_memory_usage()
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END_PROVIDER
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@ -47,8 +47,6 @@ BEGIN_PROVIDER[double precision, mos_r_in_r_array_transp, (n_points_final_grid,
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enddo
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enddo
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FREE mos_r_in_r_array
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END_PROVIDER
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! ---
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@ -133,8 +131,6 @@ BEGIN_PROVIDER[double precision, mos_l_in_r_array_transp, (n_points_final_grid,m
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enddo
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enddo
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FREE mos_l_in_r_array
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END_PROVIDER
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! ---
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