minor modifs

src/becke_numerical_grid/grid_becke_vector.irp.f

@@ -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
 
 ! ---

src/bi_ort_ints/bi_ort_ints.irp.f

@@ -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_r_grid = 10
-  my_n_pt_a_grid = 14
+  !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 = 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

src/bi_ort_ints/semi_num_ints_mo.irp.f

@@ -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'
+  !print *, ' providing int2_grad1_u12_bimo_transp'
-  call wall_time(wall0)
+  !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)
+  !call wall_time(wall1)
-  print *, ' Wall time for providing int2_grad1_u12_bimo_transp',wall1 - wall0
+  !print *, ' Wall time for providing int2_grad1_u12_bimo_transp',wall1 - wall0
-  call print_memory_usage()
+  !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)
+  !call wall_time(wall0)
-  print *, ' Providing int2_grad1_u12_bimo_t ...'
+  !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)
+  !call wall_time(wall1)
-  print *, ' wall time for int2_grad1_u12_bimo_t,', wall1 - wall0
+  !print *, ' wall time for int2_grad1_u12_bimo_t,', wall1 - wall0
-  call print_memory_usage()
+  !call print_memory_usage()
 
 END_PROVIDER 
 

src/bi_ortho_mos/bi_ort_mos_in_r.irp.f

@@ -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
 
 ! ---

src/tc_bi_ortho/slater_tc_opt.irp.f

@@ -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