Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable

src/tc_bi_ortho/slater_tc_opt.irp.f

@@ -4,10 +4,11 @@
 subroutine provide_all_three_ints_bi_ortho()
 
   BEGIN_DOC
-  ! routine that provides all necessary three-electron integrals 
+  ! routine that provides all necessary three-electron integrals
   END_DOC
 
   implicit none
+  PROVIDE ao_two_e_integrals_in_map
 
   if(three_body_h_tc) then
 
@@ -17,14 +18,14 @@ subroutine provide_all_three_ints_bi_ortho()
     endif
 
     if(three_e_4_idx_term) then
-      PROVIDE three_e_4_idx_direct_bi_ort three_e_4_idx_cycle_1_bi_ort three_e_4_idx_exch23_bi_ort three_e_4_idx_exch13_bi_ort 
+      PROVIDE three_e_4_idx_direct_bi_ort three_e_4_idx_cycle_1_bi_ort three_e_4_idx_exch23_bi_ort three_e_4_idx_exch13_bi_ort
     endif
     if(pure_three_body_h_tc)then
      provide three_body_ints_bi_ort
     endif
 
     if(.not. double_normal_ord .and. three_e_5_idx_term) then
-      PROVIDE three_e_5_idx_direct_bi_ort 
+      PROVIDE three_e_5_idx_direct_bi_ort
     elseif(double_normal_ord .and. (.not. three_e_5_idx_term)) then
       PROVIDE normal_two_body_bi_orth
     endif
@@ -44,9 +45,9 @@ subroutine htilde_mu_mat_opt_bi_ortho_tot(key_j, key_i, Nint, htot)
   !
   ! <key_j |H_tilde | key_i> where |key_j> is developed on the LEFT basis and |key_i> is developed on the RIGHT basis
   !!
-  ! Returns the total matrix element 
+  ! Returns the total matrix element
   !! WARNING !!
-  ! 
+  !
   ! Non hermitian !!
   !
   END_DOC
@@ -69,9 +70,9 @@ subroutine htilde_mu_mat_opt_bi_ortho(key_j, key_i, Nint, hmono, htwoe, hthree,
   !
   ! <key_j |H_tilde | key_i> where |key_j> is developed on the LEFT basis and |key_i> is developed on the RIGHT basis
   !!
-  ! Returns the detail of the matrix element in terms of single, two and three electron contribution. 
+  ! Returns the detail of the matrix element in terms of single, two and three electron contribution.
   !! WARNING !!
-  ! 
+  !
   ! Non hermitian !!
   !
   END_DOC
@@ -82,7 +83,7 @@ subroutine htilde_mu_mat_opt_bi_ortho(key_j, key_i, Nint, hmono, htwoe, hthree,
   integer,           intent(in) :: Nint
   integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2)
   double precision, intent(out) :: hmono, htwoe, hthree, htot
-  integer                       :: degree 
+  integer                       :: degree
 
   hmono  = 0.d0
   htwoe  = 0.d0
@@ -94,7 +95,7 @@ subroutine htilde_mu_mat_opt_bi_ortho(key_j, key_i, Nint, hmono, htwoe, hthree,
   if(.not.pure_three_body_h_tc) then
 
     if(degree .gt. 2) return
-    
+
     if(degree == 0) then
       call diag_htilde_mu_mat_fock_bi_ortho  (Nint, key_i, hmono, htwoe, hthree, htot)
     else if (degree == 1) then
@@ -103,7 +104,7 @@ subroutine htilde_mu_mat_opt_bi_ortho(key_j, key_i, Nint, hmono, htwoe, hthree,
       call double_htilde_mu_mat_fock_bi_ortho(Nint, key_j, key_i, hmono, htwoe, hthree, htot)
     endif
 
-  else 
+  else
 
     if(degree .gt. 3) return
 
@@ -122,7 +123,7 @@ subroutine htilde_mu_mat_opt_bi_ortho(key_j, key_i, Nint, hmono, htwoe, hthree,
   if(degree==0) then
     htot += nuclear_repulsion
   endif
- 
+
 end
 
 ! ---
@@ -133,9 +134,9 @@ subroutine htilde_mu_mat_opt_bi_ortho_no_3e(key_j, key_i, Nint, htot)
   !
   ! <key_j |H_tilde | key_i> where |key_j> is developed on the LEFT basis and |key_i> is developed on the RIGHT basis
   !!
-  ! Returns the detail of the matrix element WITHOUT ANY CONTRIBUTION FROM THE THREE ELECTRON TERMS 
+  ! Returns the detail of the matrix element WITHOUT ANY CONTRIBUTION FROM THE THREE ELECTRON TERMS
   !! WARNING !!
-  ! 
+  !
   ! Non hermitian !!
   !
   END_DOC
@@ -146,7 +147,7 @@ subroutine htilde_mu_mat_opt_bi_ortho_no_3e(key_j, key_i, Nint, htot)
   integer,           intent(in) :: Nint
   integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2)
   double precision, intent(out) :: htot
-  integer                       :: degree 
+  integer                       :: degree
 
   htot   = 0.d0
 
@@ -164,7 +165,7 @@ subroutine htilde_mu_mat_opt_bi_ortho_no_3e(key_j, key_i, Nint, htot)
   if(degree==0) then
     htot += nuclear_repulsion
   endif
- 
+
 end
 
 ! ---

src/tc_bi_ortho/tc_hmat.irp.f

@@ -15,7 +15,7 @@ BEGIN_PROVIDER [double precision, htilde_matrix_elmt_bi_ortho, (N_det,N_det)]
   integer          :: i, j
   double precision :: htot
 
-  PROVIDE N_int
+  call provide_all_three_ints_bi_ortho
 
   i = 1
   j = 1