fixed the factor 2 in lebedev

plugins/DFT_Utils/EZFIO.cfg

@@ -1,4 +0,0 @@
-[energy]
-type: double precision
-doc: Calculated energy
-interface: ezfio

plugins/DFT_Utils/grid_density.irp.f

@@ -5,7 +5,7 @@
 
 BEGIN_PROVIDER [integer, n_points_radial_grid]
  implicit none
- n_points_radial_grid = 10
+ n_points_radial_grid = 100000
 END_PROVIDER 
 
 
@@ -26,7 +26,7 @@ END_PROVIDER
  accu = 0.d0
  do i = 1, n_points_integration_angular_lebedev
   accu += weights_angular_integration_lebedev(i)
-  weights_angular_points(i) = weights_angular_integration_lebedev(i) * 2.d0 * pi
+  weights_angular_points(i) = weights_angular_integration_lebedev(i) * 4.d0 * pi
   angular_quadrature_points(i,1) = dcos ( degre_rad *  theta_angular_integration_lebedev(i)) & 
                                  * dsin ( degre_rad *  phi_angular_integration_lebedev(i))
   angular_quadrature_points(i,2) = dsin ( degre_rad *  theta_angular_integration_lebedev(i)) & 
@@ -115,7 +115,6 @@ BEGIN_PROVIDER [double precision, weight_functions_at_grid_points, (n_points_int
      enddo
      accu = 1.d0/accu
      weight_functions_at_grid_points(l,k,j) = tmp_array(j) * accu 
-!    print*,weight_functions_at_grid_points(l,k,j)
     enddo
    enddo
   enddo
@@ -131,7 +130,7 @@ END_PROVIDER
  double precision :: r(3)
  double precision :: aos_array(ao_num),mos_array(mo_tot_num)
   do j = 1, nucl_num
-   do k = 1, n_points_radial_grid -1
+   do k = 1, n_points_radial_grid 
     do l = 1, n_points_integration_angular_lebedev
      one_body_dm_mo_alpha_at_grid_points(l,k,j) = 0.d0
      one_body_dm_mo_beta_at_grid_points(l,k,j) = 0.d0
@@ -139,18 +138,9 @@ END_PROVIDER
      r(2) = grid_points_per_atom(2,l,k,j)
      r(3) = grid_points_per_atom(3,l,k,j)
 
-!    call give_all_aos_at_r(r,aos_array)
-!    do i = 1, ao_num
-!      do m = 1, ao_num
-!       contrib = aos_array(i) * aos_array(m)
-!       one_body_dm_mo_alpha_at_grid_points(l,k,j) +=  one_body_dm_ao_alpha(i,m) * contrib
-!       one_body_dm_mo_beta_at_grid_points(l,k,j) +=  one_body_dm_ao_beta(i,m)  * contrib
-!      enddo
-!    enddo
-
      call give_all_mos_at_r(r,mos_array)
-     do i = 1, mo_tot_num
-      do m = 1, mo_tot_num
+     do m = 1, mo_tot_num
+      do i = 1, mo_tot_num
        contrib = mos_array(i) * mos_array(m)
        one_body_dm_mo_alpha_at_grid_points(l,k,j) += one_body_dm_mo_alpha_average(i,m) * contrib
        one_body_dm_mo_beta_at_grid_points(l,k,j) += one_body_dm_mo_beta_average(i,m) * contrib

plugins/DFT_Utils/integration_3d.irp.f

@@ -4,18 +4,12 @@ double precision function step_function_becke(x)
  double precision :: f_function_becke
  integer :: i,n_max_becke
 
-!if(x.lt.-1.d0)then
-! step_function_becke = 0.d0
-!else if (x .gt.1)then
-! step_function_becke = 0.d0
-!else 
   step_function_becke = f_function_becke(x)
-!!n_max_becke = 1
-  do i = 1, 4
+  do i = 1, 3
    step_function_becke = f_function_becke(step_function_becke)
   enddo
   step_function_becke = 0.5d0*(1.d0 - step_function_becke)
-!endif
+! step_function_becke = (1.d0 - step_function_becke)
 end
 
 double precision function f_function_becke(x)

plugins/DFT_Utils/integration_radial.irp.f

@@ -27,7 +27,6 @@
      ! 
      x = grid_points_radial(i) ! x value for the mapping of the [0, +\infty] to [0,1]
      double precision ::  contrib_integration
-!    print*,m_knowles
      contrib_integration = derivative_knowles_function(alpha_knowles(int(nucl_charge(j))),m_knowles,x) & 
                           *knowles_function(alpha_knowles(int(nucl_charge(j))),m_knowles,x)**2          
      integral_density_alpha_knowles_becke_per_atom(j) += contrib_integration *f_average_angular_alpha

plugins/DFT_Utils/test_integration_3d_density.irp.f

@@ -19,6 +19,18 @@ subroutine routine
  print*,'Nalpha  = ',elec_alpha_num
  print*,'accu(2) = ',accu(2)
  print*,'Nalpha  = ',elec_beta_num
+ 
+ accu = 0.d0
+ do i = 1, mo_tot_num
+  accu(1) += one_body_dm_mo_alpha_average(i,i)
+  accu(2) += one_body_dm_mo_beta_average(i,i)
+ enddo
+
+ 
+ print*,'          '
+ print*,'          '
+ print*,'accu(1) = ',accu(1)
+ print*,'accu(2) = ',accu(2)
 
 
 end

plugins/MRPT_Utils/ezfio_interface.irp.f

@@ -1,42 +0,0 @@
-! DO NOT MODIFY BY HAND
-! Created by $QP_ROOT/scripts/ezfio_interface/ei_handler.py
-! from file /home/giner/qp_fork/quantum_package/src/MRPT_Utils/EZFIO.cfg
-
-
-BEGIN_PROVIDER [ logical, do_third_order_1h1p  ]
-  implicit none
-  BEGIN_DOC
-! If true, compute the third order contribution for the 1h1p
-  END_DOC
-
-  logical                        :: has
-  PROVIDE ezfio_filename
-  
-  call ezfio_has_mrpt_utils_do_third_order_1h1p(has)
-  if (has) then
-    call ezfio_get_mrpt_utils_do_third_order_1h1p(do_third_order_1h1p)
-  else
-    print *, 'mrpt_utils/do_third_order_1h1p not found in EZFIO file'
-    stop 1
-  endif
-
-END_PROVIDER
-
-BEGIN_PROVIDER [ logical, save_heff_eigenvectors  ]
-  implicit none
-  BEGIN_DOC
-! If true, save the eigenvectors of the dressed matrix at the end of the MRPT calculation
-  END_DOC
-
-  logical                        :: has
-  PROVIDE ezfio_filename
-  
-  call ezfio_has_mrpt_utils_save_heff_eigenvectors(has)
-  if (has) then
-    call ezfio_get_mrpt_utils_save_heff_eigenvectors(save_heff_eigenvectors)
-  else
-    print *, 'mrpt_utils/save_heff_eigenvectors not found in EZFIO file'
-    stop 1
-  endif
-
-END_PROVIDER

src/MO_Basis/utils.irp.f

@@ -272,21 +272,13 @@ subroutine give_all_mos_at_r(r,mos_array)
  implicit none
  double precision, intent(in) :: r(3)
  double precision, intent(out) :: mos_array(mo_tot_num)
- call give_specific_mos_at_r(r,mos_array, mo_coef)
-end
-
-subroutine give_specific_mos_at_r(r,mos_array, mo_coef_specific)
- implicit none
- double precision, intent(in) :: r(3)
- double precision, intent(in)  :: mo_coef_specific(ao_num_align, mo_tot_num)
- double precision, intent(out) :: mos_array(mo_tot_num)
  double precision :: aos_array(ao_num),accu
  integer :: i,j
  call give_all_aos_at_r(r,aos_array)
  do i = 1, mo_tot_num
   accu = 0.d0
   do j = 1, ao_num
-   accu += mo_coef_specific(j,i) * aos_array(j) 
+   accu += mo_coef(j,i) * aos_array(j) 
   enddo
   mos_array(i) = accu
  enddo

src/Utils/angular_integration.irp.f

@@ -4,7 +4,7 @@ BEGIN_PROVIDER [integer, degree_max_integration_lebedev]
  ! needed for the angular integration according to LEBEDEV formulae
  END_DOC
  implicit none
- degree_max_integration_lebedev= 15
+ degree_max_integration_lebedev= 3
 
 END_PROVIDER