Split Vloc/Vnon_loc

src/Pseudo_integrals/README.rst

@@ -9,12 +9,12 @@ Documentation
 .. NEEDED_MODULES file.
 
 `ao_nucl_elec_integral_pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo_integrals/pot_ao_ints_pseudo.irp.f#L1>`_
-  Undocumented
+  Pseudo-potential integrals (local + non-local)
 
 `ao_nucl_elec_integral_pseudo_local <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo_integrals/pot_ao_ints_pseudo.irp.f#L10>`_
-  Local component of the pseudopotential
+  interaction nuclear electron
 
-`ao_nucl_elec_integral_pseudo_non_local <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo_integrals/pot_ao_ints_pseudo.irp.f#L124>`_
+`ao_nucl_elec_integral_pseudo_non_local <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo_integrals/pot_ao_ints_pseudo.irp.f#L114>`_
   interaction nuclear electron
 
 

src/Pseudo_integrals/pot_ao_ints_pseudo.irp.f

@@ -1,8 +1,16 @@
 BEGIN_PROVIDER [ double precision, ao_nucl_elec_integral_pseudo, (ao_num_align,ao_num)]
- BEGIN_DOC
-! interaction nuclear electron
- END_DOC
   implicit none
+  BEGIN_DOC
+! Pseudo-potential
+  END_DOC
+  ao_nucl_elec_integral_pseudo = pseudo_integral_local + pseudo_integral_non_local 
+END_PROVIDER
+
+ BEGIN_PROVIDER [ double precision, pseudo_integral_local, (ao_num_align,ao_num)]
+  implicit none
+  BEGIN_DOC
+! Local pseudo-potential
+  END_DOC
  double precision  :: alpha, beta, gama, delta
  integer           :: num_A,num_B
  double precision  :: A_center(3),B_center(3),C_center(3)
@@ -13,26 +21,8 @@
  double precision  :: cpu_1, cpu_2, wall_1, wall_2, wall_0
  integer           :: thread_num
 
-  ao_nucl_elec_integral_pseudo = 0.d0
+  pseudo_integral_local = 0.d0
 
-  !                 
-  ! |   _   _  _. | 
-  ! |_ (_) (_ (_| | 
-  !                 
-  !! Parameters of the local part of pseudo:
-
-!  integer klocmax
-!  integer, allocatable ::  n_k(:,:)
-!  double precision, allocatable ::  v_k(:,:), dz_k(:,:)
-!
-!  call ezfio_get_pseudo_klocmax(klocmax)
-!
-!  allocate(n_k(nucl_num,klocmax),v_k(nucl_num,klocmax), dz_k(nucl_num,klocmax))
-!
-!  call ezfio_get_pseudo_v_k(v_k)
-!  call ezfio_get_pseudo_n_k(n_k)
-!  call ezfio_get_pseudo_dz_k(dz_k)
-!
   !! Dump array 
   integer, allocatable ::  n_k_dump(:)
   double precision, allocatable ::  v_k_dump(:), dz_k_dump(:) 
@@ -40,34 +30,6 @@
   allocate(n_k_dump(1:pseudo_klocmax), v_k_dump(1:pseudo_klocmax), dz_k_dump(1:pseudo_klocmax)) 
 
 
-  !                               
-  ! |\ |  _  ._    |  _   _  _. | 
-  ! | \| (_) | |   | (_) (_ (_| | 
-  !                              
-  !! Parameters of non local part of pseudo:
-
-!  integer :: kmax,lmax
-!  integer, allocatable ::  n_kl(:,:,:)
-!  double precision, allocatable ::  v_kl(:,:,:), dz_kl(:,:,:) 
-!
-!  call ezfio_get_pseudo_lmaxpo(lmax)
-!  call ezfio_get_pseudo_kmax(kmax)
-!  !lmax plus one -> lmax
-!  lmax = lmax - 1 
-! 
-!  allocate(n_kl(nucl_num,kmax,0:lmax), v_kl(nucl_num,kmax,0:lmax), dz_kl(nucl_num,kmax,0:lmax)) 
-!
-!  call ezfio_get_pseudo_n_kl(n_kl)
-!  call ezfio_get_pseudo_v_kl(v_kl)
-!  call ezfio_get_pseudo_dz_kl(dz_kl)
-!
-!
-  !! Dump array 
-  integer, allocatable ::  n_kl_dump(:,:)
-  double precision, allocatable ::  v_kl_dump(:,:), dz_kl_dump(:,:) 
- 
-  allocate(n_kl_dump(pseudo_kmax,0:pseudo_lmax), v_kl_dump(pseudo_kmax,0:pseudo_lmax), dz_kl_dump(pseudo_kmax,0:pseudo_lmax)) 
-
   !  _                
   ! /   _. |  _     | 
   ! \_ (_| | (_ |_| | 
@@ -82,11 +44,11 @@
   !$OMP DEFAULT (NONE) &
   !$OMP PRIVATE (i,j,k,l,m,alpha,beta,A_center,B_center,C_center,power_A,power_B, &
   !$OMP          num_A,num_B,Z,c,n_pt_in, &
-  !$OMP          v_k_dump,n_k_dump, dz_k_dump, n_kl_dump, v_kl_dump, dz_kl_dump, &
+  !$OMP          v_k_dump,n_k_dump, dz_k_dump, &
   !$OMP          wall_0,wall_2,thread_num, output_monoints) & 
   !$OMP SHARED (ao_num,ao_prim_num,ao_expo_ordered_transp,ao_power,ao_nucl,nucl_coord,ao_coef_normalized_ordered_transp, &
-  !$OMP         ao_nucl_elec_integral_pseudo,nucl_num,nucl_charge, &
+  !$OMP         pseudo_integral_local,nucl_num,nucl_charge, &
-  !$OMP         pseudo_klocmax,pseudo_lmax,pseudo_kmax,pseudo_v_k,pseudo_n_k, pseudo_dz_k, pseudo_n_kl, pseudo_v_kl, pseudo_dz_kl, &
+  !$OMP         pseudo_klocmax,pseudo_lmax,pseudo_kmax,pseudo_v_k,pseudo_n_k, pseudo_dz_k, &
   !$OMP         wall_1)
   
   !$OMP DO SCHEDULE (guided)
@@ -124,15 +86,8 @@
         c = c + Vloc(pseudo_klocmax, v_k_dump,n_k_dump, dz_k_dump, &
                      A_center,power_A,alpha,B_center,power_B,beta,C_center)
   
-
-        n_kl_dump = pseudo_n_kl(k,1:pseudo_kmax,0:pseudo_lmax)
-        v_kl_dump = pseudo_v_kl(k,1:pseudo_kmax,0:pseudo_lmax)
-        dz_kl_dump = pseudo_dz_kl(k,1:pseudo_kmax,0:pseudo_lmax)
-
-        c = c + Vpseudo(pseudo_lmax,pseudo_kmax,v_kl_dump,n_kl_dump,dz_kl_dump,A_center,power_A,alpha,B_center,power_B,beta,C_center)
-  
       enddo
-      ao_nucl_elec_integral_pseudo(i,j) = ao_nucl_elec_integral_pseudo(i,j) + &
+      pseudo_integral_local(i,j) = pseudo_integral_local(i,j) + &
                                    ao_coef_normalized_ordered_transp(l,j)*ao_coef_normalized_ordered_transp(m,i)*c
      enddo
      enddo
@@ -152,16 +107,6 @@
  !$OMP END PARALLEL
 
 
-!  _                                 
-! | \  _   _. | |  _   _  _. _|_  _  
-! |_/ (/_ (_| | | (_) (_ (_|  |_ (/_ 
-!                                    
- 
-!  deallocate(n_k,v_k, dz_k)
   deallocate(n_k_dump,v_k_dump, dz_k_dump)
 
-!  deallocate(n_kl,v_kl, dz_kl)
-  deallocate(n_kl_dump,v_kl_dump, dz_kl_dump)
-
-
  END_PROVIDER