moved the jastrow parameters to tc_keywords

src/ao_tc_eff_map/EZFIO.cfg

@@ -1,18 +0,0 @@
-
-[j1b_pen]
-type: double precision
-doc: exponents of the 1-body Jastrow
-interface: ezfio
-size: (nuclei.nucl_num)
-
-[j1b_coeff]
-type: double precision
-doc: coeff of the 1-body Jastrow
-interface: ezfio
-size: (nuclei.nucl_num)
-
-[j1b_type]
-type: integer
-doc: type of 1-body Jastrow
-interface: ezfio, provider, ocaml
-default: 0

src/bi_ort_ints/bi_ort_ints.irp.f

@@ -4,18 +4,41 @@ program bi_ort_ints
 ! TODO : Put the documentation of the program here
   END_DOC
   my_grid_becke = .True.
-  my_n_pt_r_grid = 30
+  my_n_pt_r_grid = 10
-  my_n_pt_a_grid = 50
+  my_n_pt_a_grid = 14
   touch  my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
-!  call test_overlap
+ call test_3e
-!  call routine_twoe
-!  call routine_onee
-!  call test_v_ki_bi_ortho
-!  call test_x_v_ki_bi_ortho
-!  call test_3_body_bi_ort
-!  call test_3_e_diag
-!  call test_3_e_diag_cycle1
-! call test_3_e
-!  call routine_test_one_int
 end
 
+subroutine test_3e
+ implicit none
+ integer :: i,k,j,l,m,n,ipoint
+ double precision :: accu, contrib,new,ref
+ i = 1
+ k = 1
+ accu = 0.d0
+ do i = 1, mo_num
+  do k = 1, mo_num 
+   do j = 1, mo_num
+    do l = 1, mo_num 
+     do m = 1, mo_num
+      do n = 1, mo_num
+        call give_integrals_3_body_bi_ort(n, l, k, m, j, i, new)
+        call give_integrals_3_body_bi_ort_old(n, l, k, m, j, i, ref)
+        contrib = dabs(new - ref)
+        accu += contrib
+        if(contrib .gt. 1.d-10)then
+         print*,'pb !!'
+         print*,i,k,j,l,m,n
+         print*,ref,new,contrib
+        endif
+      enddo
+     enddo
+    enddo
+   enddo
+  enddo
+ enddo
+ print*,'accu = ',accu/dble(mo_num)**6
+
+
+end

src/bi_ort_ints/semi_num_ints_mo.irp.f

@@ -122,8 +122,6 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao_transp, (ao_num, ao_num, 3,
 
 END_PROVIDER 
 
-! ---
-
 BEGIN_PROVIDER [ double precision, int2_grad1_u12_bimo_transp, (mo_num, mo_num, 3, n_points_final_grid)]
 
   implicit none
@@ -148,6 +146,19 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_bimo_transp, (mo_num, mo_num,
 END_PROVIDER 
 
 ! ---
+BEGIN_PROVIDER [ double precision, int2_grad1_u12_bimo_t, (n_points_final_grid,3, mo_num, mo_num )]
+ implicit none
+ integer          :: i, j, ipoint
+ do ipoint = 1, n_points_final_grid
+   do i = 1, mo_num
+     do j = 1, mo_num
+      int2_grad1_u12_bimo_t(ipoint,1,j,i) = int2_grad1_u12_bimo_transp(j,i,1,ipoint)
+      int2_grad1_u12_bimo_t(ipoint,2,j,i) = int2_grad1_u12_bimo_transp(j,i,2,ipoint)
+      int2_grad1_u12_bimo_t(ipoint,3,j,i) = int2_grad1_u12_bimo_transp(j,i,3,ipoint)
+     enddo                                  
+   enddo
+ enddo
+END_PROVIDER 
 
 BEGIN_PROVIDER [ double precision, int2_grad1_u12_bimo, (3, mo_num, mo_num, n_points_final_grid)]
 
@@ -159,7 +170,8 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_bimo, (3, mo_num, mo_num, n_po
 
   implicit none
   integer :: ipoint
-
+  print*,'Wrong !!'
+  stop
  !$OMP PARALLEL         &
  !$OMP DEFAULT (NONE)   &
  !$OMP PRIVATE (ipoint) & 

src/bi_ort_ints/three_body_ints_bi_ort.irp.f

@@ -85,6 +85,44 @@ subroutine give_integrals_3_body_bi_ort(n, l, k, m, j, i, integral)
   do ipoint = 1, n_points_final_grid
     weight = final_weight_at_r_vector(ipoint)                                                                          
 
+    integral += weight * mos_l_in_r_array_transp(ipoint,k) * mos_r_in_r_array_transp(ipoint,i)        & 
+              * ( int2_grad1_u12_bimo_t(ipoint,1,n,m) * int2_grad1_u12_bimo_t(ipoint,1,l,j) &
+                + int2_grad1_u12_bimo_t(ipoint,2,n,m) * int2_grad1_u12_bimo_t(ipoint,2,l,j) &
+                + int2_grad1_u12_bimo_t(ipoint,3,n,m) * int2_grad1_u12_bimo_t(ipoint,3,l,j) )
+    integral += weight * mos_l_in_r_array_transp(ipoint,l) * mos_r_in_r_array_transp(ipoint,j)        & 
+              * ( int2_grad1_u12_bimo_t(ipoint,1,n,m) * int2_grad1_u12_bimo_t(ipoint,1,k,i) &
+                + int2_grad1_u12_bimo_t(ipoint,2,n,m) * int2_grad1_u12_bimo_t(ipoint,2,k,i) &
+                + int2_grad1_u12_bimo_t(ipoint,3,n,m) * int2_grad1_u12_bimo_t(ipoint,3,k,i) )
+    integral += weight * mos_l_in_r_array_transp(ipoint,n) * mos_r_in_r_array_transp(ipoint,m)        &
+              * ( int2_grad1_u12_bimo_t(ipoint,1,l,j) * int2_grad1_u12_bimo_t(ipoint,1,k,i) &
+                + int2_grad1_u12_bimo_t(ipoint,2,l,j) * int2_grad1_u12_bimo_t(ipoint,2,k,i) &
+                + int2_grad1_u12_bimo_t(ipoint,3,l,j) * int2_grad1_u12_bimo_t(ipoint,3,k,i) )
+
+  enddo
+
+end subroutine give_integrals_3_body_bi_ort
+
+! ---
+
+
+subroutine give_integrals_3_body_bi_ort_old(n, l, k, m, j, i, integral)
+
+  BEGIN_DOC
+  !
+  ! < n l k | -L | m j i > with a BI-ORTHONORMAL ORBITALS 
+  !
+  END_DOC
+
+  implicit none
+  integer,          intent(in)  :: n, l, k, m, j, i
+  double precision, intent(out) :: integral
+  integer                       :: ipoint
+  double precision              :: weight
+
+  integral = 0.d0
+  do ipoint = 1, n_points_final_grid
+    weight = final_weight_at_r_vector(ipoint)                                                                          
+!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
 !    integral += weight * mos_l_in_r_array_transp(ipoint,k) * mos_r_in_r_array_transp(ipoint,i) & 
 !              * ( x_W_ki_bi_ortho_erf_rk(ipoint,1,n,m) * x_W_ki_bi_ortho_erf_rk(ipoint,1,l,j)  &
 !                + x_W_ki_bi_ortho_erf_rk(ipoint,2,n,m) * x_W_ki_bi_ortho_erf_rk(ipoint,2,l,j)  &
@@ -111,6 +149,8 @@ subroutine give_integrals_3_body_bi_ort(n, l, k, m, j, i, integral)
 !                + int2_grad1_u12_bimo(2,l,j,ipoint) * int2_grad1_u12_bimo(2,k,i,ipoint)        &
 !                + int2_grad1_u12_bimo(3,l,j,ipoint) * int2_grad1_u12_bimo(3,k,i,ipoint)        )
 
+!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! 
+
     integral += weight * mos_l_in_r_array_transp(ipoint,k) * mos_r_in_r_array_transp(ipoint,i)        & 
               * ( int2_grad1_u12_bimo_transp(n,m,1,ipoint) * int2_grad1_u12_bimo_transp(l,j,1,ipoint) &
                 + int2_grad1_u12_bimo_transp(n,m,2,ipoint) * int2_grad1_u12_bimo_transp(l,j,2,ipoint) &
@@ -126,7 +166,7 @@ subroutine give_integrals_3_body_bi_ort(n, l, k, m, j, i, integral)
 
   enddo
 
-end subroutine give_integrals_3_body_bi_ort
+end subroutine give_integrals_3_body_bi_ort_old
 
 ! ---
 

src/tc_keywords/EZFIO.cfg

@@ -105,3 +105,21 @@ type: integer
 doc: if +1: only positive is selected, -1: only negative is selected, :0 both positive and negative
 interface: ezfio,provider,ocaml
 default: 0
+
+[j1b_pen]
+type: double precision
+doc: exponents of the 1-body Jastrow
+interface: ezfio
+size: (nuclei.nucl_num)
+
+[j1b_coeff]
+type: double precision
+doc: coeff of the 1-body Jastrow
+interface: ezfio
+size: (nuclei.nucl_num)
+
+[j1b_type]
+type: integer
+doc: type of 1-body Jastrow
+interface: ezfio, provider, ocaml
+default: 0

src/tc_keywords/NEED

@@ -1 +1,2 @@
 ezfio_files
+nuclei

src/tc_keywords/j1b_pen.irp.f

@@ -13,7 +13,7 @@ BEGIN_PROVIDER [ double precision, j1b_pen, (nucl_num) ]
   PROVIDE ezfio_filename
 
   if (mpi_master) then
-    call ezfio_has_ao_tc_eff_map_j1b_pen(exists)
+    call ezfio_has_tc_keywords_j1b_pen(exists)
   endif
 
   IRP_IF MPI_DEBUG
@@ -34,7 +34,7 @@ BEGIN_PROVIDER [ double precision, j1b_pen, (nucl_num) ]
 
     if (mpi_master) then
       write(6,'(A)') '.. >>>>> [ IO READ: j1b_pen ] <<<<< ..'
-      call ezfio_get_ao_tc_eff_map_j1b_pen(j1b_pen)
+      call ezfio_get_tc_keywords_j1b_pen(j1b_pen)
       IRP_IF MPI
         call MPI_BCAST(j1b_pen, (nucl_num), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
         if (ierr /= MPI_SUCCESS) then
@@ -51,6 +51,10 @@ BEGIN_PROVIDER [ double precision, j1b_pen, (nucl_num) ]
     enddo
 
   endif
+ print*,'parameters for nuclei jastrow'
+ do i = 1, nucl_num
+  print*,'i,Z,j1b_pen(i)',i,nucl_charge(i),j1b_pen(i)
+ enddo
 
 END_PROVIDER
 
@@ -68,7 +72,7 @@ BEGIN_PROVIDER [ double precision, j1b_coeff, (nucl_num) ]
   PROVIDE ezfio_filename
 
   if (mpi_master) then
-    call ezfio_has_ao_tc_eff_map_j1b_coeff(exists)
+    call ezfio_has_tc_keywords_j1b_coeff(exists)
   endif
 
   IRP_IF MPI_DEBUG
@@ -89,7 +93,7 @@ BEGIN_PROVIDER [ double precision, j1b_coeff, (nucl_num) ]
 
     if (mpi_master) then
       write(6,'(A)') '.. >>>>> [ IO READ: j1b_coeff ] <<<<< ..'
-      call ezfio_get_ao_tc_eff_map_j1b_coeff(j1b_coeff)
+      call ezfio_get_tc_keywords_j1b_coeff(j1b_coeff)
       IRP_IF MPI
         call MPI_BCAST(j1b_coeff, (nucl_num), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
         if (ierr /= MPI_SUCCESS) then