added the possibility to select 3idx, 4-idx and 5idx

src/tc_bi_ortho/slater_tc_3e.irp.f

@@ -4,17 +4,21 @@ subroutine provide_all_three_ints_bi_ortho
 ! routine that provides all necessary three-electron integrals 
  END_DOC
  if(three_body_h_tc)then
-  PROVIDE three_e_3_idx_direct_bi_ort three_e_3_idx_cycle_1_bi_ort three_e_3_idx_cycle_2_bi_ort
-  PROVIDE three_e_3_idx_exch23_bi_ort three_e_3_idx_exch13_bi_ort three_e_3_idx_exch12_bi_ort
-  PROVIDE three_e_4_idx_direct_bi_ort three_e_4_idx_cycle_1_bi_ort three_e_4_idx_cycle_2_bi_ort
-  PROVIDE three_e_4_idx_exch23_bi_ort three_e_4_idx_exch13_bi_ort three_e_4_idx_exch12_bi_ort
+  if(three_e_3_idx_term)then
+   PROVIDE three_e_3_idx_direct_bi_ort three_e_3_idx_cycle_1_bi_ort three_e_3_idx_cycle_2_bi_ort
+   PROVIDE three_e_3_idx_exch23_bi_ort three_e_3_idx_exch13_bi_ort three_e_3_idx_exch12_bi_ort
+  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_cycle_2_bi_ort
+   PROVIDE three_e_4_idx_exch23_bi_ort three_e_4_idx_exch13_bi_ort three_e_4_idx_exch12_bi_ort
+  endif
+  if(.not.double_normal_ord.and.three_e_5_idx_term)then
+   PROVIDE three_e_5_idx_direct_bi_ort three_e_5_idx_cycle_1_bi_ort three_e_5_idx_cycle_2_bi_ort
+   PROVIDE three_e_5_idx_exch23_bi_ort three_e_5_idx_exch13_bi_ort three_e_5_idx_exch12_bi_ort
+  elseif (double_normal_ord .and. (.not. three_e_5_idx_term))then
+   PROVIDE normal_two_body_bi_orth
+  endif
  endif
-if(.not.double_normal_ord)then
-  PROVIDE three_e_5_idx_direct_bi_ort three_e_5_idx_cycle_1_bi_ort three_e_5_idx_cycle_2_bi_ort
-  PROVIDE three_e_5_idx_exch23_bi_ort three_e_5_idx_exch13_bi_ort three_e_5_idx_exch12_bi_ort
-else
- PROVIDE normal_two_body_bi_orth
-endif
 end
 
 subroutine diag_htilde_three_body_ints_bi_ort(Nint, key_i, hthree)

src/tc_bi_ortho/slater_tc_opt_diag.irp.f

@@ -156,7 +156,7 @@ subroutine ac_tc_operator(iorb,ispin,key,hmono,htwoe,hthree,Nint,na,nb)
     htwoe = htwoe + mo_bi_ortho_tc_two_e_jj(occ(i,other_spin),iorb)
   enddo
 
-  if(three_body_h_tc.and.elec_num.gt.2)then
+  if(three_body_h_tc.and.elec_num.gt.2.and.three_e_3_idx_term)then
    !!!!! 3-e part 
    !! same-spin/same-spin
    do j = 1, na
@@ -243,7 +243,7 @@ subroutine a_tc_operator(iorb,ispin,key,hmono,htwoe,hthree,Nint,na,nb)
     htwoe= htwoe- mo_bi_ortho_tc_two_e_jj(occ(i,other_spin),iorb)
   enddo
 
-  if(three_body_h_tc.and.elec_num.gt.2)then
+  if(three_body_h_tc.and.elec_num.gt.2.and.three_e_3_idx_term)then
    !!!!! 3-e part 
    !! same-spin/same-spin
    do j = 1, na

src/tc_bi_ortho/slater_tc_opt_double.irp.f

@@ -42,13 +42,13 @@ subroutine double_htilde_mu_mat_fock_bi_ortho(Nint, key_j, key_i, hmono, htwoe,
    ! opposite spin two-body 
     htwoe  = mo_bi_ortho_tc_two_e(p2,p1,h2,h1) 
     if(three_body_h_tc.and.elec_num.gt.2)then
-     if(.not.double_normal_ord)then
+     if(.not.double_normal_ord.and.three_e_5_idx_term)then
       if(degree_i>degree_j)then
        call three_comp_two_e_elem(key_j,h1,h2,p1,p2,s1,s2,hthree)
       else
        call three_comp_two_e_elem(key_i,h1,h2,p1,p2,s1,s2,hthree)
       endif
-     elseif(double_normal_ord.and.elec_num.gt.2)then
+     elseif(double_normal_ord)then
       htwoe += normal_two_body_bi_orth(p2,h2,p1,h1)
      endif
     endif
@@ -59,13 +59,13 @@ subroutine double_htilde_mu_mat_fock_bi_ortho(Nint, key_j, key_i, hmono, htwoe,
    ! exchange terms 
    htwoe -= mo_bi_ortho_tc_two_e(p1,p2,h2,h1) 
    if(three_body_h_tc.and.elec_num.gt.2)then
-    if(.not.double_normal_ord)then
+    if(.not.double_normal_ord.and.three_e_5_idx_term)then
      if(degree_i>degree_j)then
       call three_comp_two_e_elem(key_j,h1,h2,p1,p2,s1,s2,hthree)
      else
       call three_comp_two_e_elem(key_i,h1,h2,p1,p2,s1,s2,hthree)
      endif
-    elseif(double_normal_ord.and.elec_num.gt.2)then
+    elseif(double_normal_ord)then
       htwoe -= normal_two_body_bi_orth(h2,p1,h1,p2)
       htwoe += normal_two_body_bi_orth(h1,p1,h2,p2)
     endif

src/tc_bi_ortho/slater_tc_opt_single.irp.f

@@ -106,7 +106,7 @@ subroutine get_single_excitation_from_fock_tc(key_i,key_j,h,p,spin,phase,hmono,h
   htwoe -= buffer_x(i)
  enddo
  hthree = 0.d0
- if (three_body_h_tc.and.elec_num.gt.2)then
+ if (three_body_h_tc.and.elec_num.gt.2.and.three_e_4_idx_term)then
   call three_comp_fock_elem(key_i,h,p,spin,hthree)
  endif
 

src/tc_bi_ortho/tc_hmat.irp.f

@@ -9,33 +9,25 @@
  
   implicit none
   integer          :: i, j
-  double precision :: hmono,htwoe,hthree,htot
+  double precision :: htot
 
   PROVIDE N_int
 
   i = 1
   j = 1
-  call htilde_mu_mat_bi_ortho(psi_det(1,1,j), psi_det(1,1,i), N_int, hmono, htwoe, hthree, htot)
+  call htilde_mu_mat_opt_bi_ortho_tot(psi_det(1,1,j), psi_det(1,1,i), N_int, htot)
 
- !$OMP PARALLEL DO SCHEDULE(GUIDED) DEFAULT(NONE) PRIVATE(i,j,hmono, htwoe, hthree, htot) &
+ !$OMP PARALLEL DO SCHEDULE(GUIDED) DEFAULT(NONE) PRIVATE(i,j, htot) &
  !$OMP SHARED (N_det, psi_det, N_int,htilde_matrix_elmt_bi_ortho)
     do i = 1, N_det
       do j = 1, N_det
         ! < J | Htilde | I >
-        call htilde_mu_mat_bi_ortho(psi_det(1,1,j), psi_det(1,1,i), N_int, hmono, htwoe, hthree, htot)
+        call htilde_mu_mat_opt_bi_ortho_tot(psi_det(1,1,j), psi_det(1,1,i), N_int, htot)
 
-        !print *, ' hmono  = ', hmono
-        !print *, ' htwoe  = ', htwoe
-        !print *, ' hthree = ', hthree
         htilde_matrix_elmt_bi_ortho(j,i) = htot
       enddo
     enddo
  !$OMP END PARALLEL DO
-! print*,'htilde_matrix_elmt_bi_ortho = '
-! do i = 1, min(100,N_det)
-!  write(*,'(100(F16.10,X))')htilde_matrix_elmt_bi_ortho(1:min(100,N_det),i)
-! enddo
-
 
 END_PROVIDER 
 

src/tc_keywords/EZFIO.cfg

@@ -16,6 +16,24 @@ doc: If |true|, three-body terms are included
 interface: ezfio,provider,ocaml
 default: True
 
+[three_e_3_idx_term]
+type: logical
+doc: If |true|, the diagonal 3-idx terms of the 3-e interaction are taken
+interface: ezfio,provider,ocaml
+default: True
+
+[three_e_4_idx_term]
+type: logical
+doc: If |true|, the off-diagonal 4-idx terms of the 3-e interaction are taken
+interface: ezfio,provider,ocaml
+default: True
+
+[three_e_5_idx_term]
+type: logical
+doc: If |true|, the off-diagonal 5-idx terms of the 3-e interaction are taken
+interface: ezfio,provider,ocaml
+default: True
+
 [pure_three_body_h_tc]
 type: logical
 doc: If |true|, pure triple excitation three-body terms are included