fixed some weird dependencies in TC, introduced an AO cholesky 2e function

plugins/local/cipsi_tc_bi_ortho/stochastic_cipsi.irp.f

@@ -1,4 +1,36 @@
 
+
+! ---
+
+subroutine run_pouet
+
+  BEGIN_DOC
+  ! Selected Full Configuration Interaction with Stochastic selection and PT2.
+  END_DOC
+
+  use selection_types
+  implicit none
+  integer                       :: i, j, k, ndet
+  integer                       :: to_select
+  logical                       :: has
+  type(pt2_type)                :: pt2_data, pt2_data_err
+  double precision              :: rss
+  double precision              :: correlation_energy_ratio
+  double precision              :: hf_energy_ref
+  double precision              :: relative_error
+  double precision, allocatable :: zeros(:),E_tc(:), norm(:)
+
+  logical,          external    :: qp_stop
+  double precision, external    :: memory_of_double
+
+  PROVIDE mo_l_coef mo_r_coef
+  PROVIDE H_apply_buffer_allocated distributed_davidson 
+
+  print*, ' Diagonal elements of the Fock matrix '
+  do i = 1, mo_num
+    write(*,*) i, Fock_matrix_tc_mo_tot(i,i)
+  enddo
+end
 ! ---
 
 subroutine run_stochastic_cipsi

plugins/local/fci_tc_bi/fci_tc_bi_ortho.irp.f

@@ -65,7 +65,15 @@ subroutine run_cipsi_tc()
 
   if (.not. is_zmq_slave) then
 
+    if(.True.)then! DO NOT REMOVE THE IF(.TRUE.) !! 
+     ! this has to be provided before mo_bi_ortho_tc_two_e to avoid twice the computation of ao_two_e_tc_tot
+     PROVIDE Fock_matrix_tc_mo_tot 
+     ! because Fock_matrix_tc_mo_tot depends on ao_two_e_tc_tot 
+     ! and that mo_bi_ortho_tc_two_e erase ao_two_e_tc_tot after being provided 
+    endif
+    if(.True.)then ! DO NOT REMOVE THE IF(.TRUE.) !! 
      PROVIDE psi_det psi_coef mo_bi_ortho_tc_two_e mo_bi_ortho_tc_one_e 
+    endif
 
     if((elec_alpha_num+elec_beta_num) .ge. 3) then
       if(three_body_h_tc) then
@@ -90,8 +98,16 @@ subroutine run_cipsi_tc()
     call json_close
 
   else
+    if(.True.)then! DO NOT REMOVE THE IF(.TRUE.) !! 
+     ! this has to be provided before mo_bi_ortho_tc_two_e to avoid twice the computation of ao_two_e_tc_tot
+     PROVIDE Fock_matrix_tc_mo_tot 
+     ! because Fock_matrix_tc_mo_tot depends on ao_two_e_tc_tot 
+     ! and that mo_bi_ortho_tc_two_e erase ao_two_e_tc_tot after being provided 
+    endif
 
+    if(.True.)then! DO NOT REMOVE THE IF(.TRUE.) !! 
      PROVIDE mo_bi_ortho_tc_one_e mo_bi_ortho_tc_two_e pt2_min_parallel_tasks
+    endif
 
     if((elec_alpha_num+elec_beta_num) .ge. 3) then
       if(three_body_h_tc) then

plugins/local/non_h_ints_mu/total_tc_int.irp.f

@@ -288,25 +288,31 @@ BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_n
       !$OMP END DO
       !$OMP END PARALLEL
     else
-      print*, ' ao_integrals_map will be used'
+!      print*, ' ao_integrals_map will be used'
-      PROVIDE ao_integrals_map
+!      PROVIDE ao_integrals_map
+      print*,'Cholesky vectors will be used '
+      double precision :: get_ao_integ_chol,eri
+      eri = get_ao_integ_chol(1,1,1,1) ! FOR OPENMP 
       !$OMP PARALLEL DEFAULT(NONE)                            &
-      !$OMP SHARED(ao_num, ao_two_e_tc_tot, ao_integrals_map) &
+!!!    !$OMP SHARED(ao_num, ao_two_e_tc_tot, ao_integrals_map) &
-      !$OMP PRIVATE(i, j, k, l)
+      !$OMP SHARED(ao_num, ao_two_e_tc_tot) &
+      !$OMP PRIVATE(i, j, k, l,eri)
       !$OMP DO COLLAPSE(3)
       do j = 1, ao_num
         do l = 1, ao_num
           do i = 1, ao_num
             do k = 1, ao_num
               !                                                     < 1:i, 2:j | 1:k, 2:l > 
-              ao_two_e_tc_tot(k,i,l,j) = ao_two_e_tc_tot(k,i,l,j) + get_ao_two_e_integral(i, j, k, l, ao_integrals_map)
+!              eri =  get_ao_two_e_integral(i, j, k, l, ao_integrals_map)
+               eri = get_ao_integ_chol(i,k,j,l)
+              ao_two_e_tc_tot(k,i,l,j) = ao_two_e_tc_tot(k,i,l,j) + eri
             enddo
           enddo
         enddo
       enddo
       !$OMP END DO
       !$OMP END PARALLEL
-      FREE ao_integrals_map
+!      FREE ao_integrals_map
     endif
 
     if((tc_integ_type .eq. "numeric") .and. (.not. tc_save_mem)) then

plugins/local/slater_tc/slater_tc_opt.irp.f

@@ -10,8 +10,6 @@ subroutine provide_all_three_ints_bi_ortho()
   implicit none
   double precision :: t1, t2
 
-  PROVIDE ao_two_e_integrals_in_map
-
   print *, ' start provide_all_three_ints_bi_ortho'
   call wall_time(t1)
 

plugins/local/slater_tc/tc_hmat.irp.f

@@ -30,7 +30,9 @@ BEGIN_PROVIDER [double precision, htilde_matrix_elmt_bi_ortho, (N_det,N_det)]
   print *, ' PROVIDING htilde_matrix_elmt_bi_ortho ...'
   call wall_time(t1)
 
+  if(three_body_h_tc)then
    call provide_all_three_ints_bi_ortho()
+  endif
 
   i = 1
   j = 1

src/ao_two_e_ints/cholesky.irp.f

@@ -1,3 +1,15 @@
+double precision function get_ao_integ_chol(i,j,k,l)
+ implicit none
+  BEGIN_DOC
+  !  CHOLESKY representation of the integral of the AO basis <ik|jl> or (ij|kl)
+  !     i(r1) j(r1) 1/r12 k(r2) l(r2)
+  END_DOC
+ integer, intent(in) :: i,j,k,l
+ double precision, external :: ddot                                                                                  
+ get_ao_integ_chol = ddot(cholesky_ao_num, cholesky_ao_transp(1,i,j), 1, cholesky_ao_transp(1,k,l), 1)
+
+end
+
 BEGIN_PROVIDER [ double precision, cholesky_ao_transp, (cholesky_ao_num, ao_num, ao_num) ]
  implicit none
  BEGIN_DOC
@@ -162,7 +174,8 @@ END_PROVIDER
      np = int(np8,4)
      if (np <= 0) stop 'np<=0'
 
-     rank_max = min(np,20*elec_num*elec_num)
+!     rank_max = min(np,20*elec_num*elec_num)
+     rank_max = np
      call mmap(trim(ezfio_work_dir)//'cholesky_ao_tmp', (/ ndim8, rank_max /), 8, fd(1), .False., .True., c_pointer(1))
      call c_f_pointer(c_pointer(1), L, (/ ndim8, rank_max /))