Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf

Conflicts:
	src/tc_bi_ortho/normal_ordered.irp.f

src/tc_bi_ortho/normal_ordered.irp.f

@@ -24,6 +24,19 @@ BEGIN_PROVIDER [ double precision, normal_two_body_bi_orth, (mo_num, mo_num, mo_
  
   PROVIDE N_int
 
+  print*,' Providing normal_two_body_bi_orth ...'
+  call wall_time(wall0)
+
+  if(read_tc_norm_ord) then
+
+    open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/normal_two_body_bi_orth', action="read")
+      read(11) normal_two_body_bi_orth
+    close(11)
+
+  else
+
+    PROVIDE N_int
+
     allocate( occ(N_int*bit_kind_size,2) )
     allocate( key_i_core(N_int,2) )
 
@@ -37,7 +50,7 @@ BEGIN_PROVIDER [ double precision, normal_two_body_bi_orth, (mo_num, mo_num, mo_
       call bitstring_to_list_ab(ref_bitmask,occ,Ne,N_int)
     endif
 
-  normal_two_body_bi_orth(1:mo_num,1:mo_num,1:mo_num,1:mo_num) = 0.d0
+    normal_two_body_bi_orth = 0.d0
 
     !$OMP PARALLEL                                                                         &
     !$OMP DEFAULT (NONE)                                                                   &
@@ -52,40 +65,33 @@ BEGIN_PROVIDER [ double precision, normal_two_body_bi_orth, (mo_num, mo_num, mo_
           h2 = list_act(hh2) 
           do pp2 = 1, n_act_orb
             p2 = list_act(pp2)
-
             ! all contributions from the 3-e terms to the double excitations 
             ! s1:(h1-->p1), s2:(h2-->p2) from the HF reference determinant 
       
+
             ! opposite spin double excitations : s1 /= s2
             call give_aba_contraction(N_int, h1, h2, p1, p2, Ne, occ, hthree_aba)
 
             ! same spin double excitations : s1 == s2 
-          if((h1 .lt. h2) .and. (p1 .gt. p2)) then
+            if(h1<h2.and.p1.gt.p2)then
-
              ! with opposite spin contributions 
              call give_aab_contraction(N_int, h2, h1, p1, p2, Ne, occ, hthree_aab) ! exchange h1<->h2
-
              ! same spin double excitations with same spin contributions 
              if(Ne(2).ge.3)then
                call give_aaa_contraction(N_int, h2, h1, p1, p2, Ne, occ, hthree_aaa) ! exchange h1<->h2
              else
                hthree_aaa = 0.d0
              endif
-
             else
-
              ! with opposite spin contributions 
              call give_aab_contraction(N_int, h1, h2, p1, p2, Ne, occ, hthree_aab)
-
              if(Ne(2).ge.3)then
               ! same spin double excitations with same spin contributions 
                call give_aaa_contraction(N_int, h1, h2, p1, p2, Ne, occ, hthree_aaa)
              else
                hthree_aaa = 0.d0
              endif
-
             endif
-
             normal_two_body_bi_orth(p2,h2,p1,h1) = 0.5d0*(hthree_aba + hthree_aab + hthree_aaa)
           enddo
         enddo
@@ -96,6 +102,18 @@ BEGIN_PROVIDER [ double precision, normal_two_body_bi_orth, (mo_num, mo_num, mo_
 
     deallocate( occ )
     deallocate( key_i_core )
+  endif
+
+  if(write_tc_norm_ord.and.mpi_master) then
+    open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/normal_two_body_bi_orth', action="write")
+      call ezfio_set_work_empty(.False.)
+      write(11) normal_two_body_bi_orth
+      close(11)
+      call ezfio_set_tc_keywords_io_tc_integ('Read')
+  endif
+
+  call wall_time(wall1)
+  print*,' Wall time for normal_two_body_bi_orth ', wall1-wall0
 
   call wall_time(wall1)
   print*,' Wall time for normal_two_body_bi_orth ', wall1-wall0

src/tc_keywords/EZFIO.cfg

@@ -202,6 +202,12 @@ doc: Read/Write integrals int2_grad1_u12_ao, tc_grad_square_ao and tc_grad_and_l
 interface: ezfio,provider,ocaml
 default: None
 
+[io_tc_norm_ord]
+type: Disk_access
+doc: Read/Write normal_two_body_bi_orth from/to disk [ Write | Read | None ]
+interface: ezfio,provider,ocaml
+default: None
+
 [debug_tc_pt2]
 type: integer
 doc: If :: 1 then you compute the TC-PT2 the old way, :: 2 then you check with the new version but without three-body