updated default keywords in tc_keywords and ao_twoe_e_ints

plugins/local/cipsi_tc_bi_ortho/get_d1_transp.irp.f

@@ -16,7 +16,7 @@ subroutine get_d1_transp(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask,
   logical                        :: ok
 
   logical, allocatable           :: lbanned(:,:)
-  integer                        :: puti, putj, ma, mi, s1, s2, i, i1, i2, j
+  integer                        :: puti, putj, ma, mi, s1, s2, i, i1, i2, j, istate
   integer                        :: hfix, pfix, h1, h2, p1, p2, ib, k, l, mm
 
   integer, parameter             :: turn2(2) = (/2,1/)
@@ -65,10 +65,12 @@ subroutine get_d1_transp(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask,
        hij_cache(mm,2) = mo_bi_ortho_tc_two_e(mm,hfix,p2,p1)
        hji_cache(mm,1) = mo_bi_ortho_tc_two_e_transp(mm,hfix,p1,p2)
        hji_cache(mm,2) = mo_bi_ortho_tc_two_e_transp(mm,hfix,p2,p1)
+       do istate = 1,N_states
+        tmp_rowij(istate,mm)  = 0.d0
+        tmp_rowji(istate,mm)  = 0.d0
+       enddo
       enddo
       !! <alpha|H|psi>
-      tmp_rowij = 0.d0
-      tmp_rowji = 0.d0
       do putj=1, hfix-1
         if(lbanned(putj, ma)) cycle
         if(banned(putj, puti,bant)) cycle
@@ -119,13 +121,15 @@ subroutine get_d1_transp(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask,
 
     !MOVE MI
     pfix = p(1,mi)
-    tmp_rowij  = 0.d0
-    tmp_rowij2 = 0.d0
-    tmp_rowji  = 0.d0
-    tmp_rowji2 = 0.d0
 !    call get_mo_two_e_integrals_complex(hfix,pfix,p1,mo_num,hij_cache(1,1),mo_integrals_map,mo_integrals_map_2)
 !    call get_mo_two_e_integrals_complex(hfix,pfix,p2,mo_num,hij_cache(1,2),mo_integrals_map,mo_integrals_map_2)
     do mm = 1, mo_num
+     do istate = 1,N_states
+      tmp_rowij(istate,mm)  = 0.d0
+      tmp_rowij2(istate,mm) = 0.d0
+      tmp_rowji(istate,mm)  = 0.d0
+      tmp_rowji2(istate,mm) = 0.d0
+     enddo
      hij_cache(mm,1) = mo_bi_ortho_tc_two_e(mm,hfix,pfix,p1)
      hij_cache(mm,2) = mo_bi_ortho_tc_two_e(mm,hfix,pfix,p2)
      hji_cache(mm,1) = mo_bi_ortho_tc_two_e_transp(mm,hfix,pfix,p1)
@@ -200,10 +204,12 @@ subroutine get_d1_transp(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask,
          hij_cache(mm,2) = mo_bi_ortho_tc_two_e(mm,hfix,p2,p1)
          hji_cache(mm,1) = mo_bi_ortho_tc_two_e_transp(mm,hfix,p1,p2)
          hji_cache(mm,2) = mo_bi_ortho_tc_two_e_transp(mm,hfix,p2,p1)
+         do istate = 1, N_states
+          tmp_rowij(istate,mm) = 0.d0
+          tmp_rowji(istate,mm) = 0.d0
+         enddo
         enddo
     !! <alpha|H|psi>
-        tmp_rowij = 0.d0
-        tmp_rowji = 0.d0
         do putj=1,hfix-1
           if(banned(putj,puti,1)) cycle
           if(lbanned(putj,ma)) cycle
@@ -246,10 +252,6 @@ subroutine get_d1_transp(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask,
       pfix = p(1,mi)
       p1 = p(1,ma)
       p2 = p(2,ma)
-      tmp_rowij =  0.d0
-      tmp_rowij2 = 0.d0
-      tmp_rowji =  0.d0
-      tmp_rowji2 = 0.d0
 !      call get_mo_two_e_integrals_complex(hfix,p1,pfix,mo_num,hij_cache(1,1),mo_integrals_map,mo_integrals_map_2)
 !      call get_mo_two_e_integrals_complex(hfix,p2,pfix,mo_num,hij_cache(1,2),mo_integrals_map,mo_integrals_map_2)
       do mm = 1, mo_num
@@ -257,6 +259,12 @@ subroutine get_d1_transp(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask,
        hij_cache(mm,2) = mo_bi_ortho_tc_two_e(mm,hfix,p2,pfix)
        hji_cache(mm,1) = mo_bi_ortho_tc_two_e_transp(mm,hfix,p1,pfix)
        hji_cache(mm,2) = mo_bi_ortho_tc_two_e_transp(mm,hfix,p2,pfix)
+       do istate = 1,N_states
+        tmp_rowij (istate,mm) =  0.d0
+        tmp_rowij2(istate,mm) = 0.d0
+        tmp_rowji (istate,mm) =  0.d0
+        tmp_rowji2(istate,mm) = 0.d0
+       enddo
       enddo
       putj = p2
     !! <alpha|H|psi>

plugins/local/cipsi_tc_bi_ortho/pt2.irp.f

@@ -65,6 +65,9 @@ subroutine tc_pt2
   call pt2_dealloc(pt2_data_err)
   call pt2_alloc(pt2_data, N_states)
   call pt2_alloc(pt2_data_err, N_states)
+  if(transpose_two_e_int)then
+   provide mo_bi_ortho_tc_two_e_transp tc_2e_3idx_coulomb_integrals_transp
+  endif
   call ZMQ_pt2(E_tc, pt2_data, pt2_data_err, relative_error,0) ! Stochastic PT2 and selection
   call diagonalize_CI_tc_bi_ortho(ndet, E_tc,norm,pt2_data,print_pt2)
   call print_summary_tc(psi_energy_with_nucl_rep, pt2_data, pt2_data_err, N_det, N_configuration, N_states, psi_s2)

plugins/local/cipsi_tc_bi_ortho/selection.irp.f

@@ -691,19 +691,19 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere
           if(transpose_two_e_int)then
            call get_d2_new_transp(det(1,1,i), phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, psi_selectors_coef_transp_tc(1, 1, interesting(i)))
           else
-           call get_d2_new(det(1,1,i), phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, psi_selectors_coef_transp_tc(1, 1, interesting(i)))
+           call get_d2_new       (det(1,1,i), phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, psi_selectors_coef_transp_tc(1, 1, interesting(i)))
           endif
         elseif(nt == 3) then
           if(transpose_two_e_int)then
            call get_d1_transp(det(1,1,i), phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, psi_selectors_coef_transp_tc(1, 1, interesting(i)))
           else
-           call get_d1_new(det(1,1,i), phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, psi_selectors_coef_transp_tc(1, 1, interesting(i)))
+           call get_d1_new   (det(1,1,i), phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, psi_selectors_coef_transp_tc(1, 1, interesting(i)))
           endif
         else
          if(transpose_two_e_int)then
           call get_d0_transp (det(1,1,i), phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, psi_selectors_coef_transp_tc(1, 1, interesting(i)))
          else
-          call get_d0_new (det(1,1,i), phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, psi_selectors_coef_transp_tc(1, 1, interesting(i)))
+          call get_d0_new    (det(1,1,i), phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, psi_selectors_coef_transp_tc(1, 1, interesting(i)))
          endif
         endif
     elseif(nt == 4) then

plugins/local/cipsi_tc_bi_ortho/stochastic_cipsi.irp.f

@@ -89,7 +89,7 @@ subroutine run_stochastic_cipsi
     call pt2_alloc(pt2_data, N_states)
     call pt2_alloc(pt2_data_err, N_states)
     if(transpose_two_e_int)then
-     provide mo_bi_ortho_tc_two_e_transp
+     provide mo_bi_ortho_tc_two_e_transp tc_2e_3idx_coulomb_integrals_transp
     endif
     call ZMQ_pt2(E_tc, pt2_data, pt2_data_err, relative_error,to_select) ! Stochastic PT2 and selection
 !    stop

plugins/local/tc_bi_ortho/diagonalize_tc_h.irp.f

@@ -35,8 +35,8 @@ program tc_bi_ortho
   print*, ' nb of det    = ', N_det
 
   call routine_diag()
-  call write_tc_energy()
+!  call write_tc_energy()
-  call save_tc_bi_ortho_wavefunction()
+!  call save_tc_bi_ortho_wavefunction()
 
 end
 
@@ -76,28 +76,26 @@ subroutine routine_diag()
     PROVIDE noL_2e
   endif
 
-  PROVIDE htilde_matrix_elmt_bi_ortho
-  return
 
   if(N_states .eq. 1) then
 
     print*,'eigval_right_tc_bi_orth   = ',eigval_right_tc_bi_orth(1)
-    print*,'e_tc_left_right           = ',e_tc_left_right
+!    print*,'e_tc_left_right           = ',e_tc_left_right
-    print*,'e_tilde_bi_orth_00        = ',e_tilde_bi_orth_00
+!    print*,'e_tilde_bi_orth_00        = ',e_tilde_bi_orth_00
-    print*,'e_pt2_tc_bi_orth          = ',e_pt2_tc_bi_orth
+!    print*,'e_pt2_tc_bi_orth          = ',e_pt2_tc_bi_orth
-    print*,'e_pt2_tc_bi_orth_single   = ',e_pt2_tc_bi_orth_single
+!    print*,'e_pt2_tc_bi_orth_single   = ',e_pt2_tc_bi_orth_single
-    print*,'e_pt2_tc_bi_orth_double   = ',e_pt2_tc_bi_orth_double
+!    print*,'e_pt2_tc_bi_orth_double   = ',e_pt2_tc_bi_orth_double
-    print*,'***'                      
+!    print*,'***'                      
-    print*,'e_corr_bi_orth            = ',e_corr_bi_orth
+!    print*,'e_corr_bi_orth            = ',e_corr_bi_orth
-    print*,'e_corr_bi_orth_proj       = ',e_corr_bi_orth_proj
+!    print*,'e_corr_bi_orth_proj       = ',e_corr_bi_orth_proj
-    print*,'e_corr_bi_orth_proj_abs   = ',e_corr_bi_orth_proj_abs
+!    print*,'e_corr_bi_orth_proj_abs   = ',e_corr_bi_orth_proj_abs
-    print*,'e_corr_single_bi_orth     = ',e_corr_single_bi_orth
+!    print*,'e_corr_single_bi_orth     = ',e_corr_single_bi_orth
-    print*,'e_corr_double_bi_orth     = ',e_corr_double_bi_orth
+!    print*,'e_corr_double_bi_orth     = ',e_corr_double_bi_orth
-    print*,'e_corr_single_bi_orth_abs = ',e_corr_single_bi_orth_abs
+!    print*,'e_corr_single_bi_orth_abs = ',e_corr_single_bi_orth_abs
-    print*,'e_corr_double_bi_orth_abs = ',e_corr_double_bi_orth_abs
+!    print*,'e_corr_double_bi_orth_abs = ',e_corr_double_bi_orth_abs
     print*,'Left/right eigenvectors'
     do i = 1,N_det
-      write(*,'(I5,X,(100(F12.7,X)))')i,leigvec_tc_bi_orth(i,1),reigvec_tc_bi_orth(i,1),leigvec_tc_bi_orth(i,1)*reigvec_tc_bi_orth(i,1)
+      write(*,'(I6,X,(100(F12.7,X)))')i,leigvec_tc_bi_orth(i,1),reigvec_tc_bi_orth(i,1),leigvec_tc_bi_orth(i,1)*reigvec_tc_bi_orth(i,1)
     enddo
 
   else

plugins/local/tc_keywords/EZFIO.cfg

@@ -14,7 +14,7 @@ default: False
 type: logical
 doc: If |true|, three-body terms are included
 interface: ezfio,provider,ocaml
-default: True
+default: False
 
 [three_e_3_idx_term]
 type: logical
@@ -50,7 +50,7 @@ default: False
 type: logical
 doc: If |true|, standard normal-ordering for L (to be used with three_body_h_tc |false|)
 interface: ezfio,provider,ocaml
-default: False
+default: True
 
 [core_tc_op]
 type: logical

src/ao_two_e_ints/EZFIO.cfg

@@ -25,16 +25,16 @@ default: 1.e-12
 
 [do_direct_integrals]
 type: logical
-doc: Compute integrals on the fly (very slow, only for debugging)
+doc: Compute integrals on the fly (Useful only for Cholesky decomposition)
 interface: ezfio,provider,ocaml
-default: False
+default: True
 ezfio_name: direct
 
 [do_ao_cholesky]
 type: logical
 doc: Perform Cholesky decomposition of AO integrals
 interface: ezfio,provider,ocaml
-default: False
+default: True
 
 [io_ao_two_e_integrals_erf]
 type: Disk_access