fit of j1e in AO basis looks very different

plugins/local/jastrow/EZFIO.cfg

@@ -93,7 +93,7 @@ size: (jastrow.j1e_size,nuclei.nucl_num)
 type: double precision
 doc: coefficients of the 1-body Jastrow in AOs
 interface: ezfio
-size: (nuclei.nucl_num)
+size: (ao_basis.ao_num)
 
 [j1e_expo]
 type: double precision

plugins/local/jastrow/NEED

@@ -1,2 +1,3 @@
 nuclei
 electrons
+ao_basis

plugins/local/non_h_ints_mu/j12_nucl_utils.irp.f

@@ -8,7 +8,11 @@ BEGIN_PROVIDER [double precision, env_val, (n_points_final_grid)]
   double precision :: x, y, z, dx, dy, dz
   double precision :: a, d, e, fact_r
 
-  if(env_type .eq. "Prod_Gauss") then
+  if(env_type .eq. "None") then
+
+    env_val = 1.d0
+
+  elseif(env_type .eq. "Prod_Gauss") then
 
     ! v(r) = \Pi_{a} [1 - \exp(-\alpha_a (r - r_a)^2)]
 
@@ -77,7 +81,11 @@ BEGIN_PROVIDER [double precision, env_grad, (3, n_points_final_grid)]
   double precision :: fact_x, fact_y, fact_z
   double precision :: ax_der, ay_der, az_der, a_expo
 
-  if(env_type .eq. "Prod_Gauss") then
+  if(env_type .eq. "None") then
+
+    env_grad = 0.d0
+
+  elseif(env_type .eq. "Prod_Gauss") then
 
     ! v(r) = \Pi_{a} [1 - \exp(-\alpha_a (r - r_a)^2)]
 
@@ -176,7 +184,12 @@ END_PROVIDER
 
   PROVIDE List_env1s_square_coef List_env1s_square_expo List_env1s_square_cent
 
-  if((env_type .eq. "Prod_Gauss") .or. (env_type .eq. "Sum_Gauss")) then
+  if(env_type .eq. "None") then
+
+    env_square_grad = 0.d0
+    env_square_lapl = 0.d0
+
+  elseif((env_type .eq. "Prod_Gauss") .or. (env_type .eq. "Sum_Gauss")) then
 
     do ipoint = 1, n_points_final_grid
 

plugins/local/non_h_ints_mu/jast_1e.irp.f

@@ -177,29 +177,24 @@ END_PROVIDER
     call get_j1e_coef_fit_ao(ao_num, coef_fit)
     call ezfio_set_jastrow_j1e_coef_ao(coef_fit)
 
-    !$OMP PARALLEL                                 &
+    !$OMP PARALLEL                               &
-    !$OMP DEFAULT (NONE)                           &
+    !$OMP DEFAULT (NONE)                         &
-    !$OMP PRIVATE (i, ipoint, tmp_x, tmp_y, tmp_z, &
+    !$OMP PRIVATE (i, ipoint, c)                 &
-    !$OMP         c)                               &
+    !$OMP SHARED (n_points_final_grid, ao_num,   &
-    !$OMP SHARED (n_points_final_grid, ao_num,     &
+    !$OMP         aos_grad_in_r_array, coef_fit, &
-    !$OMP         aos_grad_in_r_array, coef_fit,   &
     !$OMP         j1e_gradx, j1e_grady, j1e_gradz)
     !$OMP DO SCHEDULE (static)
     do ipoint = 1, n_points_final_grid
 
-      tmp_x = 0.d0
+      j1e_gradx(ipoint) = 0.d0
-      tmp_y = 0.d0
+      j1e_grady(ipoint) = 0.d0
-      tmp_z = 0.d0
+      j1e_gradz(ipoint) = 0.d0
       do i = 1, ao_num
         c = coef_fit(i)
-        tmp_x = tmp_x + c * aos_grad_in_r_array(i,ipoint,1)
+        j1e_gradx(ipoint) = j1e_gradx(ipoint) + c * aos_grad_in_r_array(i,ipoint,1)
-        tmp_y = tmp_y + c * aos_grad_in_r_array(i,ipoint,2)
+        j1e_grady(ipoint) = j1e_grady(ipoint) + c * aos_grad_in_r_array(i,ipoint,2)
-        tmp_z = tmp_z + c * aos_grad_in_r_array(i,ipoint,3)
+        j1e_gradz(ipoint) = j1e_gradz(ipoint) + c * aos_grad_in_r_array(i,ipoint,3)
       enddo
-
-      j1e_gradx(ipoint) = tmp_x
-      j1e_grady(ipoint) = tmp_y
-      j1e_gradz(ipoint) = tmp_z
     enddo
     !$OMP END DO
     !$OMP END PARALLEL

plugins/local/non_h_ints_mu/jast_1e_utils.irp.f

@@ -58,8 +58,8 @@ BEGIN_PROVIDER [double precision, int2_u2e_ao, (ao_num, ao_num, n_points_final_g
           dy = y * env_val(ipoint)
           dz = z * env_val(ipoint)
 
+          tmp0 = 0.5d0 * env_val(ipoint) * r2
           tmp1 = 0.5d0 * env_val(ipoint)
-          tmp0 = tmp1 * r2
           tmp3 = tmp_ct * env_val(ipoint)
 
           do j = 1, ao_num
@@ -124,67 +124,9 @@ BEGIN_PROVIDER [double precision, int2_grad1_u2e_ao, (ao_num, ao_num, n_points_f
 
   if(tc_integ_type .eq. "semi-analytic") then
 
-    if((j2e_type .eq. "Mu") .and. (env_type .eq. "None")) then
 
-      PROVIDE v_ij_erf_rk_cst_mu x_v_ij_erf_rk_cst_mu
+    if( (j2e_type .eq. "Mu") .and. &
-
+        ( (env_type .eq. "None") .or. (env_type .eq. "Prod_Gauss") .or. (env_type .eq. "Sum_Gauss") ) ) then
-      int2_grad1_u2e_ao = 0.d0
-      !$OMP PARALLEL                                                &
-      !$OMP DEFAULT (NONE)                                          &
-      !$OMP PRIVATE (ipoint, i, j, x, y, z, tmp1)                   &
-      !$OMP SHARED ( ao_num, n_points_final_grid, final_grid_points &
-      !$OMP        , v_ij_erf_rk_cst_mu, x_v_ij_erf_rk_cst_mu, int2_grad1_u2e_ao)
-      !$OMP DO SCHEDULE (static)
-      do ipoint = 1, n_points_final_grid
-        x = final_grid_points(1,ipoint)
-        y = final_grid_points(2,ipoint)
-        z = final_grid_points(3,ipoint)
-        do j = 1, ao_num
-          do i = 1, ao_num
-            tmp1 = v_ij_erf_rk_cst_mu(i,j,ipoint)
-            int2_grad1_u2e_ao(i,j,ipoint,1) = 0.5d0 * (tmp1 * x - x_v_ij_erf_rk_cst_mu(i,j,ipoint,1))
-            int2_grad1_u2e_ao(i,j,ipoint,2) = 0.5d0 * (tmp1 * y - x_v_ij_erf_rk_cst_mu(i,j,ipoint,2))
-            int2_grad1_u2e_ao(i,j,ipoint,3) = 0.5d0 * (tmp1 * z - x_v_ij_erf_rk_cst_mu(i,j,ipoint,3))
-          enddo
-        enddo
-      enddo
-      !$OMP END DO
-      !$OMP END PARALLEL
-
-    elseif((j2e_type .eq. "Mu") .and. (env_type .eq. "Prod_Gauss")) then
-
-      PROVIDE env_type env_val env_grad
-      PROVIDE v_ij_erf_rk_cst_mu_env v_ij_u_cst_mu_env_an x_v_ij_erf_rk_cst_mu_env
-
-      int2_grad1_u2e_ao = 0.d0
-      !$OMP PARALLEL                                                                   &
-      !$OMP DEFAULT (NONE)                                                             &
-      !$OMP PRIVATE (ipoint, i, j, x, y, z, tmp0, tmp1, tmp2, tmp0_x, tmp0_y, tmp0_z)  &
-      !$OMP SHARED (ao_num, n_points_final_grid, final_grid_points, env_val, env_grad, &
-      !$OMP        v_ij_erf_rk_cst_mu_env, v_ij_u_cst_mu_env_an, x_v_ij_erf_rk_cst_mu_env, int2_grad1_u2e_ao)
-      !$OMP DO SCHEDULE (static)
-      do ipoint = 1, n_points_final_grid
-        x      = final_grid_points(1,ipoint)
-        y      = final_grid_points(2,ipoint)
-        z      = final_grid_points(3,ipoint)
-        tmp0   =     0.5d0 * env_val(ipoint)
-        tmp0_x =          env_grad(1,ipoint)
-        tmp0_y =          env_grad(2,ipoint)
-        tmp0_z =          env_grad(3,ipoint)
-        do j = 1, ao_num
-          do i = 1, ao_num
-            tmp1 = tmp0 * v_ij_erf_rk_cst_mu_env(i,j,ipoint)
-            tmp2 = v_ij_u_cst_mu_env_an(i,j,ipoint)
-            int2_grad1_u2e_ao(i,j,ipoint,1) = tmp1 * x - tmp0 * x_v_ij_erf_rk_cst_mu_env(i,j,ipoint,1) - tmp2 * tmp0_x
-            int2_grad1_u2e_ao(i,j,ipoint,2) = tmp1 * y - tmp0 * x_v_ij_erf_rk_cst_mu_env(i,j,ipoint,2) - tmp2 * tmp0_y
-            int2_grad1_u2e_ao(i,j,ipoint,3) = tmp1 * z - tmp0 * x_v_ij_erf_rk_cst_mu_env(i,j,ipoint,3) - tmp2 * tmp0_z
-          enddo
-        enddo
-      enddo
-      !$OMP END DO
-      !$OMP END PARALLEL
-
-    elseif((j2e_type .eq. "Mu") .and. (env_type .eq. "Sum_Gauss")) then
 
       PROVIDE mu_erf
       PROVIDE env_type env_val env_grad
@@ -193,8 +135,6 @@ BEGIN_PROVIDER [double precision, int2_grad1_u2e_ao, (ao_num, ao_num, n_points_f
 
       tmp_ct = 0.5d0 / (dsqrt(dacos(-1.d0)) * mu_erf)
 
-      int2_grad1_u2e_ao = 0.d0
-
       !$OMP PARALLEL                                                    &
       !$OMP DEFAULT (NONE)                                              &
       !$OMP PRIVATE (ipoint, i, j, x, y, z, r2, dx, dy, dz, tmp1, tmp2, & 
@@ -300,8 +240,8 @@ subroutine get_j1e_coef_fit_ao(dim_fit, coef_fit)
 
   allocate(u1e_tmp(n_points_final_grid))
   
-  g = 0.5d0 * (dble(elec_num) - 1.d0) / dble(elec_num)
+  g = -0.5d0 * (dble(elec_num) - 1.d0) / dble(elec_num)
-  call dgemv("T", ao_num*ao_num, n_points_final_grid, g, int2_u2e_ao(1,1,1), ao_num*ao_num, Pt, 1, 0.d0, u1e_tmp, 1)
+  call dgemv("T", ao_num*ao_num, n_points_final_grid, g, int2_u2e_ao, ao_num*ao_num, Pt, 1, 0.d0, u1e_tmp, 1)
 
   FREE int2_u2e_ao
 
@@ -340,6 +280,19 @@ subroutine get_j1e_coef_fit_ao(dim_fit, coef_fit)
 
   ! coef_fit = A_inv x b
   call dgemv("N", ao_num, ao_num, 1.d0, A_inv, ao_num, b, 1, 0.d0, coef_fit, 1)
+
+  !integer          :: j, k
+  !double precision :: tmp
+  !print *, ' check A_inv'
+  !do i = 1, ao_num
+  !  tmp = 0.d0
+  !  do j = 1, ao_num
+  !    tmp += ao_overlap(i,j) * coef_fit(j)
+  !  enddo
+  !  tmp = tmp - b(i)
+  !  print*, i, tmp
+  !enddo
+
   deallocate(A_inv, b)
 
   return

plugins/local/non_h_ints_mu/test_non_h_ints.irp.f

@@ -19,6 +19,12 @@ program test_non_h
     touch my_extra_grid_becke my_n_pt_r_extra_grid my_n_pt_a_extra_grid
   endif
 
+  PROVIDE j2e_type
+  PROVIDE j1e_type
+  PROVIDE env_type
+  print *, ' j2e_type = ', j2e_type
+  print *, ' j1e_type = ', j1e_type
+  print *, ' env_type = ', env_type
 
   !call routine_fit()
   
@@ -29,7 +35,9 @@ program test_non_h
   !call test_int2_grad1_u12_square_ao()
   !call test_int2_grad1_u12_ao()
 
-  call test_j1e_grad()
+  !call test_j1e_grad()
+
+  call test_j1e_fit_ao()
 end
 
 ! ---
@@ -715,3 +723,129 @@ end
 
 ! ---
 
+subroutine test_j1e_fit_ao()
+
+  implicit none
+  integer                       :: i, j, ipoint
+  double precision              :: g, c
+  double precision              :: x_loops, x_dgemm, diff, thr, accu, norm
+  double precision, allocatable :: pa(:,:), Pb(:,:), Pt(:,:)
+  double precision, allocatable :: x(:), y(:), z(:)
+  double precision, allocatable :: x_fit(:), y_fit(:), z_fit(:), coef_fit(:)
+
+  PROVIDE mo_coef
+  PROVIDE int2_grad1_u2e_ao
+
+  ! ---
+
+  allocate(Pa(ao_num,ao_num), Pb(ao_num,ao_num), Pt(ao_num,ao_num))
+
+  call dgemm( 'N', 'T', ao_num, ao_num, elec_alpha_num, 1.d0       &
+            , mo_coef, size(mo_coef, 1), mo_coef, size(mo_coef, 1) &
+            , 0.d0, Pa, size(Pa, 1))
+
+  if(elec_alpha_num .eq. elec_beta_num) then
+    Pb = Pa
+  else
+    call dgemm( 'N', 'T', ao_num, ao_num, elec_beta_num, 1.d0        &
+              , mo_coef, size(mo_coef, 1), mo_coef, size(mo_coef, 1) &
+              , 0.d0, Pb, size(Pb, 1))
+  endif
+  Pt = Pa + Pa
+
+  allocate(x(n_points_final_grid), y(n_points_final_grid), z(n_points_final_grid))
+
+  g = 0.5d0 * (dble(elec_num) - 1.d0) / dble(elec_num)
+
+  call dgemv("T", ao_num*ao_num, n_points_final_grid, g, int2_grad1_u2e_ao(1,1,1,1), ao_num*ao_num, Pt, 1, 0.d0, x, 1)
+  call dgemv("T", ao_num*ao_num, n_points_final_grid, g, int2_grad1_u2e_ao(1,1,1,2), ao_num*ao_num, Pt, 1, 0.d0, y, 1)
+  call dgemv("T", ao_num*ao_num, n_points_final_grid, g, int2_grad1_u2e_ao(1,1,1,3), ao_num*ao_num, Pt, 1, 0.d0, z, 1)
+
+  FREE int2_grad1_u2e_ao
+
+  deallocate(Pa, Pb, Pt)
+
+  ! ---
+
+  allocate(x_fit(n_points_final_grid), y_fit(n_points_final_grid), z_fit(n_points_final_grid))
+  allocate(coef_fit(ao_num))
+
+  call get_j1e_coef_fit_ao(ao_num, coef_fit)
+  !print *, ' coef fit in AO:'
+  !print*, coef_fit
+
+!  !$OMP PARALLEL                             &
+!  !$OMP DEFAULT (NONE)                       &
+!  !$OMP PRIVATE (i, ipoint, c)               &
+!  !$OMP SHARED (n_points_final_grid, ao_num, &
+!  !$OMP         aos_grad_in_r_array, coef_fit, x_fit, y_fit, z_fit)
+!  !$OMP DO SCHEDULE (static)
+  do ipoint = 1, n_points_final_grid
+    x_fit(ipoint) = 0.d0
+    y_fit(ipoint) = 0.d0
+    z_fit(ipoint) = 0.d0
+    do i = 1, ao_num
+      c = coef_fit(i)
+      x_fit(ipoint) = x_fit(ipoint) + c * aos_grad_in_r_array(i,ipoint,1)
+      y_fit(ipoint) = y_fit(ipoint) + c * aos_grad_in_r_array(i,ipoint,2)
+      z_fit(ipoint) = z_fit(ipoint) + c * aos_grad_in_r_array(i,ipoint,3)
+    enddo
+  enddo
+!  !$OMP END DO
+!  !$OMP END PARALLEL
+
+  deallocate(coef_fit)
+
+  ! ---
+
+  thr  = 1d-10
+  norm = 0.d0
+  accu = 0.d0
+  do ipoint = 1, n_points_final_grid
+
+    x_loops = x    (ipoint)
+    x_dgemm = x_fit(ipoint)
+    diff    = dabs(x_loops - x_dgemm)
+    !if(diff .gt. thr) then
+    !  print *, ' problem in j1e_gradx on:', ipoint
+    !  print *, ' loops :', x_loops
+    !  print *, ' dgemm :', x_dgemm
+    !  stop
+    !endif
+    accu += diff
+    norm += dabs(x_loops)
+
+    x_loops = y    (ipoint)
+    x_dgemm = y_fit(ipoint)
+    diff    = dabs(x_loops - x_dgemm)
+    !if(diff .gt. thr) then
+    !  print *, ' problem in j1e_grady on:', ipoint
+    !  print *, ' loops :', x_loops
+    !  print *, ' dgemm :', x_dgemm
+    !  stop
+    !endif
+    accu += diff
+    norm += dabs(x_loops)
+
+    x_loops = z    (ipoint)
+    x_dgemm = z_fit(ipoint)
+    diff    = dabs(x_loops - x_dgemm)
+    !if(diff .gt. thr) then
+    !  print *, ' problem in j1e_gradz on:', ipoint
+    !  print *, ' loops :', x_loops
+    !  print *, ' dgemm :', x_dgemm
+    !  stop
+    !endif
+    accu += diff
+    norm += dabs(x_loops)
+  enddo
+
+  deallocate(x, y, z)
+  deallocate(x_fit, y_fit, z_fit)
+
+  print*, ' fit accuracy (%) = ', 100.d0 * accu / norm
+
+end 
+
+! ---
+