Optimized provides in if statements

src/BiInts/map_integrals.irp.f

@@ -132,7 +132,7 @@ subroutine get_ao_bielec_integrals(j,k,l,sze,out_val)
   integer                        :: i
   integer*8                      :: hash
   double precision               :: thresh
-  PROVIDE ao_bielec_integrals_in_map
+  PROVIDE ao_bielec_integrals_in_map ao_integrals_map
   thresh = ao_integrals_threshold
   
   if (ao_overlap_abs(j,l) < thresh) then

src/Dets/SC2.irp.f

@@ -166,6 +166,7 @@ subroutine CISD_SC2(dets_in,u_in,energies,dim_in,sze,N_st,Nint,convergence)
     !$OMP END DO
     !$OMP END PARALLEL
     
+    PROVIDE n_states_diag h_matrix_all_dets
     if(sze>sze_max)then
      call davidson_diag_hjj(dets_in,u_in,H_jj_dressed,energies,dim_in,sze,N_st,Nint,output_Dets)
     else

src/Dets/slater_rules.irp.f

@@ -372,7 +372,7 @@ subroutine i_H_j(key_i,key_j,Nint,hij)
   integer                        :: n_occ_alpha, n_occ_beta
   logical                        :: has_mipi(Nint*bit_kind_size)
   double precision               :: mipi(Nint*bit_kind_size), miip(Nint*bit_kind_size)
-  PROVIDE mo_bielec_integrals_in_map
+  PROVIDE mo_bielec_integrals_in_map mo_integrals_map
   
   ASSERT (Nint > 0)
   ASSERT (Nint == N_int)

src/Full_CI/full_ci.irp.f

@@ -30,6 +30,11 @@ program full_ci
 
   do while (N_det < n_det_max_fci.and.maxval(abs(pt2(1:N_st))) > pt2_max)
     call H_apply_FCI(pt2, norm_pert, H_pert_diag,  N_st)
+
+    PROVIDE  psi_coef
+    PROVIDE  psi_det
+    PROVIDE  psi_det_sorted
+
     if (N_det > n_det_max_fci) then
        psi_det = psi_det_sorted
        psi_coef = psi_coef_sorted

src/Nuclei/nuclei.irp.f

@@ -178,14 +178,15 @@ BEGIN_PROVIDER [ double precision, nuclear_repulsion ]
    nuclear_repulsion = 0.d0
    do l = 1, nucl_num
      do  k = 1, nucl_num
-       if(k /= l) then
+       if(k == l) then
-         Z12 = nucl_charge(k)*nucl_charge(l)
+         cycle
-         x(1) = nucl_coord(k,1) - nucl_coord(l,1)
-         x(2) = nucl_coord(k,2) - nucl_coord(l,2)
-         x(3) = nucl_coord(k,3) - nucl_coord(l,3)
-         r2 = x(1)*x(1) + x(2)*x(2) + x(3)*x(3)
-         nuclear_repulsion += Z12/dsqrt(r2)
        endif
+       Z12 = nucl_charge(k)*nucl_charge(l)
+       x(1) = nucl_coord(k,1) - nucl_coord(l,1)
+       x(2) = nucl_coord(k,2) - nucl_coord(l,2)
+       x(3) = nucl_coord(k,3) - nucl_coord(l,3)
+       r2 = x(1)*x(1) + x(2)*x(2) + x(3)*x(3)
+       nuclear_repulsion += Z12/dsqrt(r2)
      enddo
    enddo
    nuclear_repulsion *= 0.5d0

src/Perturbation/epstein_nesbet.irp.f

@@ -19,6 +19,8 @@ subroutine pt2_epstein_nesbet(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_s
   
   integer                        :: i,j
   double precision               :: diag_H_mat_elem, h
+  PROVIDE  selection_criterion
+
   ASSERT (Nint == N_int)
   ASSERT (Nint > 0)
   call i_H_psi(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,N_st,i_H_psi_array)
@@ -63,6 +65,8 @@ subroutine pt2_epstein_nesbet_2x2(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet
   double precision               :: diag_H_mat_elem,delta_e, h
   ASSERT (Nint == N_int)
   ASSERT (Nint > 0)
+  PROVIDE CI_electronic_energy
+
   call i_H_psi(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,N_st,i_H_psi_array)
   h = diag_H_mat_elem(det_pert,Nint)
   do i =1,N_st

src/Perturbation/pert_sc2.irp.f

@@ -204,6 +204,8 @@ subroutine pt2_epstein_nesbet_sc2(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet
   
   integer                        :: i,j
   double precision               :: diag_H_mat_elem, h
+  PROVIDE  selection_criterion
+
   ASSERT (Nint == N_int)
   ASSERT (Nint > 0)
   call i_H_psi(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,N_st,i_H_psi_array)

src/Perturbation/selection.irp.f

@@ -15,7 +15,7 @@ subroutine fill_H_apply_buffer_selection(n_selected,det_buffer,e_2_pert_buffer,c
   integer                        :: new_size
   double precision               :: s, smin, smax
   logical                        :: is_selected
-  PROVIDE H_apply_buffer_allocated
+  PROVIDE H_apply_buffer_allocated N_int
   ASSERT (Nint > 0)
   ASSERT (N_int == N_int)
   ASSERT (N_selected >= 0)
@@ -41,6 +41,7 @@ subroutine fill_H_apply_buffer_selection(n_selected,det_buffer,e_2_pert_buffer,c
     enddo
     
      
+
     if (is_selected) then
       l = l+1
       do j=1,N_int
@@ -90,6 +91,7 @@ subroutine remove_small_contributions
   integer :: i,j,k, N_removed
   logical, allocatable :: keep(:)
   double precision :: i_H_psi_array(N_states)
+
   allocate (keep(N_det))
   call diagonalize_CI
   do i=1,N_det
@@ -113,6 +115,7 @@ subroutine remove_small_contributions
   N_removed = 0
   k = 0
   do i=1, N_det
+    PROVIDE  psi_coef psi_det psi_det_sorted psi_coef_sorted
     if (keep(i)) then
       k += 1
       do j=1,N_int

src/Selectors_full/e_corr_selectors.irp.f

@@ -45,6 +45,7 @@ END_PROVIDER
  !
  ! coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
  END_DOC
+ PROVIDE  ref_bitmask_energy psi_selectors ref_bitmask N_int psi_selectors
  integer :: i,degree
  double precision :: hij,diag_H_mat_elem
  E_corr_double_only = 0.d0