AOs deb

plugins/local/jastrow/env_param.irp.f

@@ -5,7 +5,9 @@
 &BEGIN_PROVIDER [double precision, env_coef, (nucl_num)]
 
   BEGIN_DOC
-  ! parameters of the 1-body Jastrow
+  !
+  ! parameters of the env of the 2e-Jastrow
+  !
   END_DOC
 
   implicit none

plugins/local/non_h_ints_mu/deb_aos.irp.f

@@ -0,0 +1,56 @@
+
+! ---
+
+program deb_Aos
+
+  implicit none
+
+  my_grid_becke  = .True.
+  PROVIDE tc_grid1_a tc_grid1_r
+  my_n_pt_r_grid = tc_grid1_r
+  my_n_pt_a_grid = tc_grid1_a
+  touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
+
+  if(tc_integ_type .eq. "numeric") then
+    my_extra_grid_becke  = .True.
+    PROVIDE tc_grid2_a tc_grid2_r
+    my_n_pt_r_extra_grid = tc_grid2_r
+    my_n_pt_a_extra_grid = tc_grid2_a
+    touch my_extra_grid_becke my_n_pt_r_extra_grid my_n_pt_a_extra_grid
+  endif
+
+  call print_aos()
+  
+end
+
+! ---
+
+subroutine print_aos()
+
+  implicit none
+  integer          :: i, ipoint
+  double precision :: r(3)
+  double precision :: ao_val, ao_der(3), ao_lap
+
+  PROVIDE final_grid_points aos_in_r_array aos_grad_in_r_array aos_lapl_in_r_array
+
+  do ipoint = 1, n_points_final_grid
+    r(:) = final_grid_points(:,ipoint)
+    print*, r
+  enddo
+
+  do ipoint = 1, n_points_final_grid
+    r(:) = final_grid_points(:,ipoint)
+    do i = 1, ao_num
+      ao_val    = aos_in_r_array     (i,ipoint)
+      ao_der(:) = aos_grad_in_r_array(i,ipoint,:)
+      ao_lap    = aos_lapl_in_r_array(1,i,ipoint) + aos_lapl_in_r_array(2,i,ipoint) + aos_lapl_in_r_array(3,i,ipoint)
+      write(*, '(5(f15.7, 3X))') ao_val, ao_der, ao_lap
+    enddo
+  enddo
+ 
+  return
+end
+
+! ---
+

plugins/local/non_h_ints_mu/jast_1e.irp.f

@@ -71,6 +71,8 @@ END_PROVIDER
 
   implicit none
   integer                       :: ipoint, i, j, p
+  integer                       :: ierr
+  logical                       :: exists
   double precision              :: x, y, z, dx, dy, dz, d2
   double precision              :: a, c, g, tmp_x, tmp_y, tmp_z
   double precision              :: time0, time1
@@ -116,15 +118,15 @@ END_PROVIDER
           a = j1e_expo(p,j)
           g = c * a * dexp(-a*d2)
 
-          tmp_x = tmp_x - g * dx
+          tmp_x = tmp_x + g * dx
-          tmp_y = tmp_y - g * dy
+          tmp_y = tmp_y + g * dy
-          tmp_z = tmp_z - g * dz
+          tmp_z = tmp_z + g * dz
         enddo
       enddo
 
-      j1e_gradx(ipoint) = 2.d0 * tmp_x
+      j1e_gradx(ipoint) = -2.d0 * tmp_x
-      j1e_grady(ipoint) = 2.d0 * tmp_y
+      j1e_grady(ipoint) = -2.d0 * tmp_y
-      j1e_gradz(ipoint) = 2.d0 * tmp_z
+      j1e_gradz(ipoint) = -2.d0 * tmp_z
     enddo
 
   elseif(j1e_type .eq. "Charge_Harmonizer") then
@@ -173,9 +175,39 @@ END_PROVIDER
 
     allocate(coef_fit(ao_num))
 
+    if(mpi_master) then
+      call ezfio_has_jastrow_j1e_coef_ao(exists)
+    endif 
+    IRP_IF MPI_DEBUG
+      print *,  irp_here, mpi_rank
+      call MPI_BARRIER(MPI_COMM_WORLD, ierr)
+    IRP_ENDIF
+    IRP_IF MPI
+      include 'mpif.h'
+      call MPI_BCAST(coef_fit, ao_num, MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
+      if (ierr /= MPI_SUCCESS) then
+        stop 'Unable to read j1e_coef_ao with MPI'
+      endif
+    IRP_ENDIF
+    if(exists) then
+      if(mpi_master) then
+        write(6,'(A)') '.. >>>>> [ IO READ: j1e_coef_ao ] <<<<< ..'
+        call ezfio_get_jastrow_j1e_coef_ao(coef_fit)
+        IRP_IF MPI
+          call MPI_BCAST(coef_fit, ao_num, MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
+          if (ierr /= MPI_SUCCESS) then
+            stop 'Unable to read j1e_coef_ao with MPI'
+          endif
+        IRP_ENDIF
+      endif
+    else
+
       call get_j1e_coef_fit_ao(ao_num, coef_fit)
       call ezfio_set_jastrow_j1e_coef_ao(coef_fit)
 
+    endif
+
+
     !$OMP PARALLEL                               &
     !$OMP DEFAULT (NONE)                         &
     !$OMP PRIVATE (i, ipoint, c)                 &

plugins/local/non_h_ints_mu/jast_1e_utils.irp.f

@@ -9,16 +9,21 @@ subroutine get_j1e_coef_fit_ao(dim_fit, coef_fit)
 
   integer                       :: i, ipoint
   double precision              :: g
+  double precision              :: t0, t1
   double precision, allocatable :: A(:,:), b(:), A_inv(:,:)
   double precision, allocatable :: Pa(:,:), Pb(:,:), Pt(:,:)
   double precision, allocatable :: u1e_tmp(:)
 
+
   PROVIDE j1e_type
   PROVIDE int2_u2e_ao
   PROVIDE elec_alpha_num elec_beta_num elec_num
   PROVIDE mo_coef
   PROVIDE ao_overlap
 
+  call wall_time(t0)
+  print*, ' PROVIDING the representation of 1e-Jastrow in AOs ... '
+
   ! --- --- ---
   ! get u1e(r)
 
@@ -94,6 +99,9 @@ subroutine get_j1e_coef_fit_ao(dim_fit, coef_fit)
 
   deallocate(A_inv, b)
 
+  call wall_time(t1)
+  print*, ' END after (min) ', (t1-t0)/60.d0
+
   return
 end