adapted rs_ks_scf

plugins/local/fci_tc_bi/fci_tc_bi_ortho.irp.f

@@ -49,6 +49,18 @@ program fci_tc_bi
 
   pruning = -1.d0
   touch pruning
+  call write_int(6, my_n_pt_r_grid, 'radial  external grid over')
+  call write_int(6, my_n_pt_a_grid, 'angular external grid over')
+  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
+
+    call write_int(6, my_n_pt_r_extra_grid, 'radial  internal grid over')
+    call write_int(6, my_n_pt_a_extra_grid, 'angular internal grid over')
+  endif
 
 !  pt2_relative_error = 0.01d0
 !  touch pt2_relative_error

plugins/local/tc_bi_ortho/diagonalize_tc_h.irp.f

@@ -17,6 +17,10 @@ program tc_bi_ortho
   my_n_pt_a_grid = tc_grid1_a
   touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
 
+  pruning = -1.d0
+  touch pruning
+  call write_int(6, my_n_pt_r_grid, 'radial  external grid over')
+  call write_int(6, my_n_pt_a_grid, 'angular external grid over')
   if(tc_integ_type .eq. "numeric") then
     my_extra_grid_becke  = .True.
     PROVIDE tc_grid2_a tc_grid2_r

plugins/local/tc_scf/tc_scf.irp.f

@@ -14,6 +14,8 @@ program tc_scf
   my_n_pt_a_grid = tc_grid1_a
   touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
 
+  pruning = -1.d0
+  touch pruning
   call write_int(6, my_n_pt_r_grid, 'radial  external grid over')
   call write_int(6, my_n_pt_a_grid, 'angular external grid over')
 

scripts/qp_cipsi_rsh_mu_of_r

@@ -1 +0,0 @@
-/home/scemama/qp2/plugins/qp_plugins_lct/stable/rsdft_cipsi/qp_cipsi_rsh_mu_of_r

src/ao_two_e_ints/routines_save_integrals_erf.irp.f

@@ -14,5 +14,6 @@ subroutine save_erf_two_e_ints_ao_into_ints_ao
  call ezfio_set_work_empty(.False.)
  call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints',ao_integrals_erf_map)
  call ezfio_set_ao_two_e_ints_io_ao_two_e_integrals('Read')
+ call ezfio_set_ao_two_e_ints_do_ao_cholesky('Read')
 end
 

src/dft_one_e/effective_pot.irp.f

@@ -30,6 +30,16 @@
  enddo
 END_PROVIDER
 
+ BEGIN_PROVIDER [double precision, ref_vhxc]
+ implicit none
+ integer :: i
+ do i = 1, elec_beta_num
+  ref_vhxc += effective_one_e_potential(i,i,1)*2.d0
+ enddo
+ do i = elec_beta_num+1, elec_beta_num
+  ref_vhxc += effective_one_e_potential(i,i,1)*1.d0
+ enddo
+ END_PROVIDER 
 
  BEGIN_PROVIDER [double precision, effective_one_e_potential_sa, (mo_num, mo_num)]
 &BEGIN_PROVIDER [double precision, effective_one_e_potential_without_kin_sa, (mo_num, mo_num)]

src/kohn_sham_rs/fock_matrix_rs_ks.irp.f

@@ -18,86 +18,6 @@
 
  ao_two_e_integral_alpha = 0.d0
  ao_two_e_integral_beta  = 0.d0
- if (do_direct_integrals) then
-
-   !$OMP PARALLEL DEFAULT(NONE)                                      &
-       !$OMP PRIVATE(i,j,l,k1,k,integral,ii,jj,kk,ll,i8,keys,values,p,q,r,s,i0,j0,k0,l0, &
-       !$OMP ao_two_e_integral_alpha_tmp,ao_two_e_integral_beta_tmp, c0, c1, c2, &
-       !$OMP local_threshold)&
-       !$OMP SHARED(ao_num,SCF_density_matrix_ao_alpha,SCF_density_matrix_ao_beta,&
-       !$OMP ao_integrals_map,ao_integrals_threshold, ao_two_e_integral_schwartz, &
-       !$OMP ao_two_e_integral_alpha, ao_two_e_integral_beta)
-
-   allocate(keys(1), values(1))
-   allocate(ao_two_e_integral_alpha_tmp(ao_num,ao_num), &
-            ao_two_e_integral_beta_tmp(ao_num,ao_num))
-   ao_two_e_integral_alpha_tmp = 0.d0
-   ao_two_e_integral_beta_tmp  = 0.d0
-
-   q = ao_num*ao_num*ao_num*ao_num
-   !$OMP DO SCHEDULE(dynamic)
-   do p=1_8,q
-           call two_e_integrals_index_reverse(kk,ii,ll,jj,p)
-           if ( (kk(1)>ao_num).or. &
-                (ii(1)>ao_num).or. &
-                (jj(1)>ao_num).or. &
-                (ll(1)>ao_num) ) then
-                cycle
-           endif
-           k = kk(1)
-           i = ii(1)
-           l = ll(1)
-           j = jj(1)
-
-           logical, external :: ao_two_e_integral_zero
-           if (ao_two_e_integral_zero(i,k,j,l)) then
-             cycle
-           endif
-           local_threshold = ao_two_e_integral_schwartz(k,l)*ao_two_e_integral_schwartz(i,j)
-           if (local_threshold < ao_integrals_threshold) then
-             cycle
-           endif
-           i0 = i
-           j0 = j
-           k0 = k
-           l0 = l
-           values(1) = 0.d0
-           local_threshold = ao_integrals_threshold/local_threshold
-           do k2=1,8
-             if (kk(k2)==0) then
-               cycle
-             endif
-             i = ii(k2)
-             j = jj(k2)
-             k = kk(k2)
-             l = ll(k2)
-             c0 = SCF_density_matrix_ao_alpha(k,l)+SCF_density_matrix_ao_beta(k,l)
-             c1 = SCF_density_matrix_ao_alpha(k,i)
-             c2 = SCF_density_matrix_ao_beta(k,i)
-             if ( dabs(c0)+dabs(c1)+dabs(c2) < local_threshold) then
-               cycle
-             endif
-             if (values(1) == 0.d0) then
-               values(1) = ao_two_e_integral(k0,l0,i0,j0)
-             endif
-             integral = c0 * values(1)
-             ao_two_e_integral_alpha_tmp(i,j) += integral
-             ao_two_e_integral_beta_tmp (i,j) += integral
-             integral = values(1)
-             ao_two_e_integral_alpha_tmp(l,j) -= c1 * integral
-             ao_two_e_integral_beta_tmp (l,j) -= c2 * integral
-           enddo
-   enddo
-   !$OMP END DO NOWAIT
-   !$OMP CRITICAL
-   ao_two_e_integral_alpha += ao_two_e_integral_alpha_tmp
-   !$OMP END CRITICAL
-   !$OMP CRITICAL
-   ao_two_e_integral_beta  += ao_two_e_integral_beta_tmp
-   !$OMP END CRITICAL
-   deallocate(keys,values,ao_two_e_integral_alpha_tmp,ao_two_e_integral_beta_tmp)
-   !$OMP END PARALLEL
- else
    PROVIDE ao_two_e_integrals_in_map
    PROVIDE ao_two_e_integrals_erf_in_map
 
@@ -201,7 +121,6 @@
    deallocate(keys_erf,values_erf)
    !$OMP END PARALLEL
 
- endif
 
 END_PROVIDER