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minor modifs

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This commit is contained in:
Abdallah Ammar 2023-06-04 09:58:29 +02:00
parent a791a28523
commit 501b9d6487
5 changed files with 48 additions and 26 deletions
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21
src/becke_numerical_grid/grid_becke_vector.irp.f
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@ -1,10 +1,13 @@
BEGIN_PROVIDER [integer, n_points_final_grid]
implicit none
BEGIN_DOC
! Number of points which are non zero
END_DOC
integer :: i,j,k,l
implicit none
integer :: i, j, k, l
n_points_final_grid = 0
do j = 1, nucl_num
do i = 1, n_points_radial_grid -1
@ -16,9 +19,11 @@ BEGIN_PROVIDER [integer, n_points_final_grid]
enddo
enddo
enddo
print*,'n_points_final_grid = ',n_points_final_grid
print*,'n max point = ',n_points_integration_angular*(n_points_radial_grid*nucl_num - 1)
print*,' n_points_final_grid = ', n_points_final_grid
print*,' n max point = ', n_points_integration_angular*(n_points_radial_grid*nucl_num - 1)
call ezfio_set_becke_numerical_grid_n_points_final_grid(n_points_final_grid)
END_PROVIDER
! ---
@ -41,6 +46,10 @@ END_PROVIDER
implicit none
integer :: i, j, k, l, i_count
double precision :: r(3)
double precision :: wall0, wall1
call wall_time(wall0)
print *, ' Providing final_grid_points ...'
i_count = 0
do j = 1, nucl_num
@ -65,6 +74,10 @@ END_PROVIDER
FREE grid_points_per_atom
FREE final_weight_at_r
call wall_time(wall1)
print *, ' wall time for final_grid_points,', wall1 - wall0
call print_memory_usage()
END_PROVIDER
! ---

25
src/bi_ort_ints/bi_ort_ints.irp.f
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@ -1,22 +1,35 @@
! ---
program bi_ort_ints
implicit none
BEGIN_DOC
! TODO : Put the documentation of the program here
! TODO : Put the documentation of the program here
END_DOC
implicit none
my_grid_becke = .True.
my_n_pt_r_grid = 10
my_n_pt_a_grid = 14
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
!my_n_pt_r_grid = 10
!my_n_pt_a_grid = 14
my_n_pt_r_grid = 30
my_n_pt_a_grid = 50
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
! call test_3e
! call test_5idx
! call test_5idx2
call test_4idx
!call test_4idx
call test_4idx2()
end
subroutine test_5idx2
PROVIDE three_e_5_idx_cycle_2_bi_ort
end
subroutine test_4idx2()
PROVIDE three_e_4_idx_direct_bi_ort
end
subroutine test_3e
implicit none
integer :: i,k,j,l,m,n,ipoint

22
src/bi_ort_ints/semi_num_ints_mo.irp.f
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@ -54,7 +54,7 @@ BEGIN_PROVIDER [ double precision, mo_v_ki_bi_ortho_erf_rk_cst_mu_transp, (n_poi
enddo
enddo
! FREE mo_v_ki_bi_ortho_erf_rk_cst_mu
!FREE mo_v_ki_bi_ortho_erf_rk_cst_mu
END_PROVIDER
@ -161,8 +161,8 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_bimo_transp, (mo_num, mo_num,
PROVIDE mo_l_coef mo_r_coef
PROVIDE int2_grad1_u12_ao_transp
print *, ' providing int2_grad1_u12_bimo_transp'
call wall_time(wall0)
!print *, ' providing int2_grad1_u12_bimo_transp'
!call wall_time(wall0)
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
@ -180,9 +180,9 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_bimo_transp, (mo_num, mo_num,
!$OMP END DO
!$OMP END PARALLEL
call wall_time(wall1)
print *, ' Wall time for providing int2_grad1_u12_bimo_transp',wall1 - wall0
call print_memory_usage()
!call wall_time(wall1)
!print *, ' Wall time for providing int2_grad1_u12_bimo_transp',wall1 - wall0
!call print_memory_usage()
END_PROVIDER
@ -194,8 +194,8 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_bimo_t, (n_points_final_grid,
integer :: i, j, ipoint
double precision :: wall0, wall1
call wall_time(wall0)
print *, ' Providing int2_grad1_u12_bimo_t ...'
!call wall_time(wall0)
!print *, ' Providing int2_grad1_u12_bimo_t ...'
PROVIDE mo_l_coef mo_r_coef
PROVIDE int2_grad1_u12_bimo_transp
@ -212,9 +212,9 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_bimo_t, (n_points_final_grid,
FREE int2_grad1_u12_bimo_transp
call wall_time(wall1)
print *, ' wall time for int2_grad1_u12_bimo_t,', wall1 - wall0
call print_memory_usage()
!call wall_time(wall1)
!print *, ' wall time for int2_grad1_u12_bimo_t,', wall1 - wall0
!call print_memory_usage()
END_PROVIDER

4
src/bi_ortho_mos/bi_ort_mos_in_r.irp.f
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@ -47,8 +47,6 @@ BEGIN_PROVIDER[double precision, mos_r_in_r_array_transp, (n_points_final_grid,
enddo
enddo
FREE mos_r_in_r_array
END_PROVIDER
! ---
@ -133,8 +131,6 @@ BEGIN_PROVIDER[double precision, mos_l_in_r_array_transp, (n_points_final_grid,m
enddo
enddo
FREE mos_l_in_r_array
END_PROVIDER
! ---

2
src/tc_bi_ortho/slater_tc_opt.irp.f
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@ -20,7 +20,7 @@ subroutine provide_all_three_ints_bi_ortho()
PROVIDE three_e_4_idx_direct_bi_ort three_e_4_idx_cycle_1_bi_ort three_e_4_idx_exch23_bi_ort three_e_4_idx_exch13_bi_ort
endif
if(.not. double_normal_ord. and. three_e_5_idx_term) then
if(.not. double_normal_ord .and. three_e_5_idx_term) then
PROVIDE three_e_5_idx_direct_bi_ort
elseif(double_normal_ord .and. (.not. three_e_5_idx_term)) then
PROVIDE normal_two_body_bi_orth