few modifs

src/bi_ort_ints/semi_num_ints_mo.irp.f

@@ -138,10 +138,13 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao_transp, (ao_num, ao_num, 3,
       enddo
     enddo
 
+    FREE int2_grad1_u12_ao
+
   endif
 
   call wall_time(wall1)
   print *, ' wall time for int2_grad1_u12_ao_transp ', wall1 - wall0
+  call print_memory_usage()
 
 END_PROVIDER 
 
@@ -200,6 +203,8 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_bimo_t, (n_points_final_grid,
     enddo
   enddo
 
+  FREE int2_grad1_u12_bimo_transp
+
 END_PROVIDER 
 
 ! ---

src/bi_ort_ints/three_body_ints_bi_ort.irp.f

@@ -79,7 +79,7 @@ subroutine give_integrals_3_body_bi_ort(n, l, k, m, j, i, integral)
   integer,          intent(in)  :: n, l, k, m, j, i
   double precision, intent(out) :: integral
   integer                       :: ipoint
-  double precision              :: weight
+  double precision              :: weight, tmp
 
   PROVIDE mo_l_coef mo_r_coef
   PROVIDE int2_grad1_u12_bimo_t

src/non_h_ints_mu/grad_squared.irp.f

@@ -231,6 +231,7 @@ BEGIN_PROVIDER [ double precision, grad12_j12, (ao_num, ao_num, n_points_final_g
   call wall_time(time0)
 
   PROVIDE j1b_type
+  PROVIDE int2_grad1u2_grad2u2_j1b2
 
   do ipoint = 1, n_points_final_grid
     tmp1 = v_1b(ipoint)
@@ -242,6 +243,8 @@ BEGIN_PROVIDER [ double precision, grad12_j12, (ao_num, ao_num, n_points_final_g
     enddo
   enddo
 
+  FREE int2_grad1u2_grad2u2_j1b2
+
   !if(j1b_type .eq. 0) then 
   !  grad12_j12 = 0.d0
   !  do ipoint = 1, n_points_final_grid
@@ -262,6 +265,7 @@ BEGIN_PROVIDER [ double precision, grad12_j12, (ao_num, ao_num, n_points_final_g
 
   call wall_time(time1)
   print*, ' Wall time for grad12_j12 = ', time1 - time0
+  call print_memory_usage()
 
 END_PROVIDER
 
@@ -278,6 +282,9 @@ BEGIN_PROVIDER [double precision, u12sq_j1bsq, (ao_num, ao_num, n_points_final_g
   print*, ' providing u12sq_j1bsq ...'
   call wall_time(time0)
 
+  ! do not free here
+  PROVIDE int2_u2_j1b2
+
   do ipoint = 1, n_points_final_grid
     tmp_x = v_1b_grad(1,ipoint)
     tmp_y = v_1b_grad(2,ipoint)
@@ -292,6 +299,7 @@ BEGIN_PROVIDER [double precision, u12sq_j1bsq, (ao_num, ao_num, n_points_final_g
 
   call wall_time(time1)
   print*, ' Wall time for u12sq_j1bsq = ', time1 - time0
+  call print_memory_usage()
 
 END_PROVIDER
 
@@ -310,6 +318,9 @@ BEGIN_PROVIDER [ double precision, u12_grad1_u12_j1b_grad1_j1b, (ao_num, ao_num,
   print*, ' providing u12_grad1_u12_j1b_grad1_j1b ...'
   call wall_time(time0)
 
+  PROVIDE int2_u_grad1u_j1b2
+  PROVIDE int2_u_grad1u_x_j1b2
+
   do ipoint = 1, n_points_final_grid
 
     x     = final_grid_points(1,ipoint)
@@ -340,14 +351,17 @@ BEGIN_PROVIDER [ double precision, u12_grad1_u12_j1b_grad1_j1b, (ao_num, ao_num,
     enddo
   enddo
 
+  FREE int2_u_grad1u_j1b2
+  FREE int2_u_grad1u_x_j1b2
+
   call wall_time(time1)
   print*, ' Wall time for u12_grad1_u12_j1b_grad1_j1b = ', time1 - time0
+  call print_memory_usage()
 
 END_PROVIDER
 
 ! ---
 
-
 BEGIN_PROVIDER [double precision, tc_grad_square_ao, (ao_num, ao_num, ao_num, ao_num)]
 
   BEGIN_DOC
@@ -401,6 +415,8 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao, (ao_num, ao_num, ao_num, ao
               , int2_grad1_u12_square_ao(1,1,1), ao_num*ao_num, b_mat(1,1,1), n_points_final_grid &
               , 0.d0, tc_grad_square_ao, ao_num*ao_num)
 
+    FREE int2_grad1_u12_square_ao
+
     ! ---
 
     if(((j1b_type .eq. 3) .or. (j1b_type .eq. 4)) .and. use_ipp) then
@@ -442,6 +458,8 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao, (ao_num, ao_num, ao_num, ao
       call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0     &
                 , int2_u2_j1b2(1,1,1), ao_num*ao_num, b_mat(1,1,1), n_points_final_grid &
                 , 1.d0, tc_grad_square_ao, ao_num*ao_num)
+
+      FREE int2_u2_j1b2
     endif
 
     ! ---
@@ -478,6 +496,7 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao, (ao_num, ao_num, ao_num, ao
 
   call wall_time(time1)
   print*, ' Wall time for tc_grad_square_ao = ', time1 - time0
+  call print_memory_usage()
 
 END_PROVIDER
 

src/non_h_ints_mu/new_grad_tc.irp.f

@@ -284,6 +284,7 @@ BEGIN_PROVIDER [double precision, tc_grad_and_lapl_ao, (ao_num, ao_num, ao_num,
 
   call wall_time(time1)
   print*, ' Wall time for tc_grad_and_lapl_ao = ', time1 - time0
+  call print_memory_usage()
 
 END_PROVIDER 
 

src/non_h_ints_mu/tc_integ.irp.f

@@ -176,6 +176,7 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_f
 
   call wall_time(time1)
   print*, ' wall time for int2_grad1_u12_ao =', time1-time0 
+  call print_memory_usage()
 
 END_PROVIDER
 
@@ -242,6 +243,8 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p
       !$OMP END DO
       !$OMP END PARALLEL
 
+      FREE u12sq_j1bsq grad12_j12
+
     else
 
       PROVIDE u12sq_j1bsq u12_grad1_u12_j1b_grad1_j1b grad12_j12
@@ -262,6 +265,8 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p
       !$OMP END DO
       !$OMP END PARALLEL
 
+      FREE u12sq_j1bsq u12_grad1_u12_j1b_grad1_j1b grad12_j12
+
     endif
 
   elseif(j1b_type .ge. 100) then
@@ -324,6 +329,7 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p
 
   call wall_time(time1)
   print*, ' wall time for int2_grad1_u12_square_ao =', time1-time0 
+  call print_memory_usage()
 
 END_PROVIDER
 

src/non_h_ints_mu/total_tc_int.irp.f

@@ -84,8 +84,13 @@ BEGIN_PROVIDER [double precision, ao_tc_int_chemist, (ao_num, ao_num, ao_num, ao
     enddo
   endif
 
+  FREE tc_grad_square_ao
+  FREE tc_grad_and_lapl_ao
+  FREE ao_two_e_coul
+
   call wall_time(wall1)
   print *, ' wall time for ao_tc_int_chemist ', wall1 - wall0
+  call print_memory_usage()
 
 END_PROVIDER 
 

src/tc_scf/rh_tcscf_diis.irp.f

@@ -11,6 +11,7 @@ subroutine rh_tcscf_diis()
 
   integer                       :: i, j, it
   integer                       :: dim_DIIS, index_dim_DIIS
+  logical                       :: converged
   double precision              :: etc_tot, etc_1e, etc_2e, etc_3e, e_save, e_delta
   double precision              :: tc_grad, g_save, g_delta, g_delta_th
   double precision              :: level_shift_save, rate_th
@@ -92,8 +93,9 @@ subroutine rh_tcscf_diis()
 
   PROVIDE FQS_SQF_ao Fock_matrix_tc_ao_tot
 
+  converged = .false.
   !do while((tc_grad .gt. dsqrt(thresh_tcscf)) .and. (er_DIIS .gt. dsqrt(thresh_tcscf)))
-  do while(er_DIIS .gt. dsqrt(thresh_tcscf))
+  do while(.not. converged)
 
     call wall_time(t0)
 
@@ -218,21 +220,56 @@ subroutine rh_tcscf_diis()
     !g_delta_th  = dabs(tc_grad) ! g_delta)
     er_delta_th = dabs(er_DIIS) !er_delta)
 
+    converged = er_DIIS .lt. dsqrt(thresh_tcscf)
+
     call wall_time(t1)
     !write(6, '(I4,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, I4,1X, F8.2)')  &
     !  it, etc_tot, etc_1e, etc_2e, etc_3e, e_delta, tc_grad, er_DIIS, level_shift_tcscf, dim_DIIS, (t1-t0)/60.d0
     write(6, '(I4,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, I4,1X, F8.2)')  &
       it, etc_tot, etc_1e, etc_2e, etc_3e, e_delta, er_DIIS, level_shift_tcscf, dim_DIIS, (t1-t0)/60.d0
 
+
+!   Write data in JSON file
+
+    call lock_io
+    if (it == 1) then
+      write(json_unit, json_dict_uopen_fmt)
+    else
+      write(json_unit, json_dict_close_uopen_fmt)
+    endif
+    write(json_unit, json_int_fmt)  ' iteration      ', it
+    write(json_unit, json_real_fmt) ' SCF TC Energy  ', etc_tot
+    write(json_unit, json_real_fmt) ' E(1e)          ', etc_1e
+    write(json_unit, json_real_fmt) ' E(2e)          ', etc_2e
+    write(json_unit, json_real_fmt) ' E(3e)          ', etc_3e
+    write(json_unit, json_real_fmt) ' delta Energy   ', e_delta
+    write(json_unit, json_real_fmt) ' DIIS error     ', er_DIIS
+    write(json_unit, json_real_fmt) ' level_shift    ', level_shift_tcscf
+    write(json_unit, json_real_fmt) ' DIIS           ', dim_DIIS
+    write(json_unit, json_real_fmt) ' Wall time (min)', (t1-t0)/60.d0
+    call unlock_io
+
     if(er_delta .lt. 0.d0) then
       call ezfio_set_tc_scf_bitc_energy(etc_tot)
       call ezfio_set_bi_ortho_mos_mo_l_coef(mo_l_coef)
       call ezfio_set_bi_ortho_mos_mo_r_coef(mo_r_coef)
+      write(json_unit, json_true_fmt) 'saved'
+    else
+      write(json_unit, json_false_fmt) 'saved'
     endif
+    call lock_io
 
+    if (converged) then
+      write(json_unit, json_true_fmtx) 'converged'
+    else
+      write(json_unit, json_false_fmtx) 'converged'
+    endif
+    call unlock_io
     if(qp_stop()) exit
   enddo
 
+  write(json_unit, json_dict_close_fmtx)
+
   ! ---
 
   print *, ' TCSCF DIIS converged !'

src/tc_scf/tc_scf.irp.f

@@ -8,6 +8,8 @@ program tc_scf
 
   implicit none
 
+  write(json_unit,json_array_open_fmt) 'tc-scf'
+
   print *, ' starting ...'
 
   my_grid_becke  = .True.
@@ -57,6 +59,8 @@ program tc_scf
 
   endif
 
+  write(json_unit,json_array_close_fmtx)
+  call json_close
 
 end