Merge pull request #266 from QuantumPackage/dev-stable-tc-scf

Dev stable tc scf

external/qp2-dependencies

@@ -1 +1 @@
-Subproject commit f40bde0925808bbec0424b57bfcef1b26473a1c8
+Subproject commit ce14f57b50511825a9fedb096749200779d3f4d4

scripts/get_fci_conv.sh

@@ -0,0 +1,7 @@
+file=$1
+grep "N_det             =" $1 | cut -d "=" -f 2 > N_det_tmp
+grep "E               =" $file | cut -d "=" -f 2 > E_tmp
+grep "E+PT2           =" $file | cut -d "=" -f 2 | cut -d "+" -f 1 > E+PT2_tmp
+grep "E+rPT2          =" $file | cut -d "=" -f 2 | cut -d "+" -f 1 > E+rPT2_tmp
+paste N_det_tmp E_tmp E+PT2_tmp E+rPT2_tmp | column -s ' ' -t > $file.conv_fci
+rm N_det_tmp E_tmp E+PT2_tmp E+rPT2_tmp

scripts/script_fci_tc.sh

@@ -0,0 +1,33 @@
+ source ~/qp2/quantum_package.rc  
+ alpha=1.8
+ input=O
+ basis=cc-pvdz
+ mult=3
+ output=${input}_${basis}_al_${alpha}
+ qp create_ezfio -b ${basis} ${input}.xyz -m $mult
+ qp run scf 
+ qp set perturbation pt2_max 0.0001
+ qp set_frozen_core 
+
+########## FCI CALCULATION FOR REFERENCE 
+ qp run fci | tee ${EZFIO_FILE}.fci.out
+ qp run sort_wf 
+ mv ${EZFIO_FILE}.wf_sorted ${EZFIO_FILE}_fci.wf_sorted
+########### TC SCF CALCULATION
+ qp reset -d 
+ qp set ao_two_e_erf_ints mu_erf 0.87 
+ qp set tc_keywords j1b_type 3
+ qp set tc_keywords j1b_pen "[${alpha}]"
+ qp set tc_keywords bi_ortho True 
+ qp set tc_keywords test_cycle_tc True
+ qp set tc_keywords write_tc_integ True
+ qp set tc_keywords read_tc_integ False
+ qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out
+ qp set tc_keywords write_tc_integ False
+ qp set tc_keywords read_tc_integ True
+############ TC-FCI CALCULATION
+ qp run fci_tc_bi_ortho | tee ${EZFIO_FILE}.fci_tc_bi_ortho.out
+ grep "Ndet,E,E+PT2,E+RPT2,|PT2|=" ${EZFIO_FILE}.fci_tc_bi_ortho.out | cut -d "=" -f 2 > data_al_$alpha
+ qp run sort_wf 
+ mv ${EZFIO_FILE}.wf_sorted ${EZFIO_FILE}_tc_fci.wf_sorted
+ 

src/cipsi/selection.irp.f

@@ -312,9 +312,6 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
   end do
   deallocate(indices)
 
-!  !$OMP CRITICAL
-!  print *,  'Step1: ', i_generator, preinteresting(0)
-!  !$OMP END CRITICAL
 
   allocate(banned(mo_num, mo_num,2), bannedOrb(mo_num, 2))
   allocate (mat(N_states, mo_num, mo_num))
@@ -466,17 +463,8 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
           fullinteresting(sze+1) = i
         end if
       end do
-
       allocate (fullminilist (N_int, 2, fullinteresting(0)), &
                     minilist (N_int, 2,     interesting(0)) )
-!      if(pert_2rdm)then
-!        allocate(coef_fullminilist_rev(N_states,fullinteresting(0)))
-!        do i=1,fullinteresting(0)
-!          do j = 1, N_states
-!            coef_fullminilist_rev(j,i) = psi_coef_sorted(fullinteresting(i),j)
-!          enddo
-!        enddo
-!      endif
 
       do i=1,fullinteresting(0)
         fullminilist(:,:,i) = psi_det_sorted(:,:,fullinteresting(i))
@@ -524,33 +512,19 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
 
             call spot_isinwf(mask, fullminilist, i_generator, fullinteresting(0), banned, fullMatch, fullinteresting)
             if(fullMatch) cycle
-! !$OMP CRITICAL
-!  print *,  'Step3: ', i_generator, h1, interesting(0)
-! !$OMP END CRITICAL
 
             call splash_pq(mask, sp, minilist, i_generator, interesting(0), bannedOrb, banned, mat, interesting)
-
+            call fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2_data, mat, buf)
-!            if(.not.pert_2rdm)then
-             call fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2_data, mat, buf)
-!            else
-!             call fill_buffer_double_rdm(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2_data, mat, buf,fullminilist, coef_fullminilist_rev, fullinteresting(0))
-!            endif
           end if
         enddo
         if(s1 /= s2) monoBdo = .false.
       enddo
       deallocate(fullminilist,minilist)
-!      if(pert_2rdm)then
-!        deallocate(coef_fullminilist_rev)
-!      endif
     enddo
   enddo
   deallocate(preinteresting, prefullinteresting, interesting, fullinteresting)
   deallocate(banned, bannedOrb,mat)
 end subroutine
-
-
-
 subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2_data, mat, buf)
   use bitmasks
   use selection_types
@@ -606,18 +580,6 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
 ! to a determinant of the future. In that case, the determinant will be
 ! detected as already generated when generating in the future with a
 ! double excitation.
-!
-!      if (.not.do_singles) then
-!        if ((h1 == p1) .or. (h2 == p2)) then
-!          cycle
-!        endif
-!      endif
-!
-!      if (.not.do_doubles) then
-!        if ((h1 /= p1).and.(h2 /= p2)) then
-!          cycle
-!        endif
-!      endif
 ! -----
 
       if(bannedOrb(p2, s2)) cycle
@@ -974,13 +936,10 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere
 
         call get_mask_phase(psi_det_sorted(1,1,interesting(i)), phasemask,N_int)
         if(nt == 4) then
-!          call get_d2_reference(det(1,1,i), phasemask, bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
           call get_d2(det(1,1,i), phasemask, bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
         else if(nt == 3) then
-!          call get_d1_reference(det(1,1,i), phasemask, bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
           call get_d1(det(1,1,i), phasemask, bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
         else
-!          call get_d0_reference(det(1,1,i), phasemask, bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
           call get_d0(det(1,1,i), phasemask, bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
         end if
     else if(nt == 4) then
@@ -1540,8 +1499,6 @@ subroutine past_d2(banned, p, sp)
   end if
 end
 
-
-
 subroutine spot_isinwf(mask, det, i_gen, N, banned, fullMatch, interesting)
   use bitmasks
   implicit none

src/cipsi_tc_bi_ortho/cipsi.irp.f

@@ -64,7 +64,7 @@ subroutine run_cipsi
   endif
 
   if (N_det > N_det_max) then
-    psi_det(1:N_int,1:2,1:N_det) = psi_det_sorted_tc_gen(1:N_int,1:2,1:N_det)
+    psi_det(1:N_int,1:2,1:N_det) = psi_det_generators(1:N_int,1:2,1:N_det)
     psi_coef(1:N_det,1:N_states) = psi_coef_sorted_tc_gen(1:N_det,1:N_states)
     N_det = N_det_max
     soft_touch N_det psi_det psi_coef

src/cipsi_tc_bi_ortho/pt2.irp.f

@@ -52,7 +52,7 @@ subroutine pt2_tc_bi_ortho
 !  call routine_save_right
 
   if (N_det > N_det_max) then
-    psi_det(1:N_int,1:2,1:N_det) = psi_det_sorted_tc_gen(1:N_int,1:2,1:N_det)
+    psi_det(1:N_int,1:2,1:N_det) = psi_det_generators(1:N_int,1:2,1:N_det)
     psi_coef(1:N_det,1:N_states) = psi_coef_sorted_tc_gen(1:N_det,1:N_states)
     N_det = N_det_max
     soft_touch N_det psi_det psi_coef

src/cipsi_tc_bi_ortho/pt2_stoch_routines.irp.f

@@ -134,7 +134,6 @@ subroutine ZMQ_pt2(E, pt2_data, pt2_data_err, relative_error, N_in)
   PROVIDE psi_det_hii selection_weight pseudo_sym
   PROVIDE n_act_orb n_inact_orb n_core_orb n_virt_orb n_del_orb seniority_max
   PROVIDE excitation_beta_max  excitation_alpha_max excitation_max
-  PROVIDE psi_selectors_rcoef_bi_orth_transp psi_selectors_lcoef_bi_orth_transp
 
   if (h0_type == 'CFG') then
     PROVIDE psi_configuration_hii det_to_configuration

src/cipsi_tc_bi_ortho/selection.irp.f

@@ -181,7 +181,6 @@ subroutine select_singles_and_doubles(i_generator, hole_mask,particle_mask, fock
   PROVIDE psi_bilinear_matrix_rows psi_det_sorted_tc_order psi_bilinear_matrix_order
   PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
   PROVIDE psi_bilinear_matrix_transp_order psi_selectors_coef_transp_tc
-  PROVIDE psi_selectors_rcoef_bi_orth_transp psi_selectors_lcoef_bi_orth_transp
 
   PROVIDE banned_excitation
 
@@ -464,15 +463,15 @@ subroutine select_singles_and_doubles(i_generator, hole_mask,particle_mask, fock
 
       do i = 1, fullinteresting(0)
         do k = 1, N_int
-          fullminilist(k,1,i) = psi_det_sorted_tc(k,1,fullinteresting(i))
+          fullminilist(k,1,i) = psi_selectors(k,1,fullinteresting(i))
-          fullminilist(k,2,i) = psi_det_sorted_tc(k,2,fullinteresting(i))
+          fullminilist(k,2,i) = psi_selectors(k,2,fullinteresting(i))
         enddo
       enddo
 
       do i = 1, interesting(0)
         do k = 1, N_int
-          minilist(k,1,i) = psi_det_sorted_tc(k,1,interesting(i))
+          minilist(k,1,i) = psi_selectors(k,1,interesting(i))
-          minilist(k,2,i) = psi_det_sorted_tc(k,2,interesting(i))
+          minilist(k,2,i) = psi_selectors(k,2,interesting(i))
         enddo
       enddo
 
@@ -616,7 +615,6 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere
 
 
   PROVIDE psi_selectors_coef_transp_tc psi_det_sorted_tc
-  PROVIDE psi_selectors_rcoef_bi_orth_transp psi_selectors_lcoef_bi_orth_transp
 
 
   mat   = 0d0
@@ -628,7 +626,10 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere
     negMask(i,2) = not(mask(i,2))
   end do
 
+!  print*,'in selection '
   do i = 1, N_sel
+!    call debug_det(det(1,1,i),N_int)
+!    print*,i,dabs(psi_selectors_coef_transp_tc(1,2,i) * psi_selectors_coef_transp_tc(1,1,i))
     if(interesting(i) < 0) then
       stop 'prefetch interesting(i) and det(i)'
     endif
@@ -674,9 +675,6 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere
           perMask(j,1) = iand(mask(j,1), not(det(j,1,i)))
           perMask(j,2) = iand(mask(j,2), not(det(j,2,i)))
         end do
-!        call get_d3_h  ( det(1,1,i), bannedOrb, banned, mat         , mask, p, sp, psi_selectors_coef_transp_tc (1, interesting(i)) )
-!        call get_d3_htc( det(1,1,i), bannedOrb, banned, mat_r, mat_l, mask, p, sp, psi_selectors_rcoef_bi_orth_transp(1, interesting(i)) &
-!                       , psi_selectors_lcoef_bi_orth_transp(1, interesting(i)) )
 
         call bitstring_to_list_in_selection(perMask(1,1), h(1,1), h(0,1), N_int)
         call bitstring_to_list_in_selection(perMask(1,2), h(1,2), h(0,2), N_int)
@@ -916,8 +914,29 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
            psi_h_alpha = mat_l(istate, p1, p2)
            alpha_h_psi = mat_r(istate, p1, p2)
           endif
-          coef(istate)   = alpha_h_psi / delta_E 
+          val = 4.d0 * psi_h_alpha * alpha_h_psi 
-          e_pert(istate) = coef(istate) * psi_h_alpha
+          tmp = dsqrt(delta_E * delta_E + val)
+!          if (delta_E < 0.d0) then
+!              tmp = -tmp
+!          endif
+          e_pert(istate) = 0.25 * val / delta_E
+!          e_pert(istate) = 0.5d0 * (tmp - delta_E)
+          if(dsqrt(dabs(tmp)).gt.1.d-4.and.dabs(alpha_h_psi).gt.1.d-4)then
+           coef(istate)   = e_pert(istate) / psi_h_alpha 
+          else
+           coef(istate)   = alpha_h_psi / delta_E 
+          endif
+
+          if(selection_tc == 1)then
+           if(e_pert(istate).lt.0.d0)then 
+            e_pert(istate)=0.d0
+           else 
+            e_pert(istate)=-e_pert(istate)
+           endif
+          else if(selection_tc == -1)then
+           if(e_pert(istate).gt.0.d0)e_pert(istate)=0.d0
+          endif
+          
 !         if(selection_tc     ==  1 )then
 !          if(e_pert(istate).lt.0.d0)then
 !           e_pert(istate) = 0.d0
@@ -930,7 +949,6 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
         enddo
 
 
-      do_diag = sum(dabs(coef)) > 0.001d0 .and. N_states > 1
 
       do istate = 1, N_states
 

src/cipsi_tc_bi_ortho/selection_buffer.irp.f

@@ -125,7 +125,11 @@ subroutine merge_selection_buffers(b1, b2)
   enddo
   b2%det => detmp
   b2%val => val
-  b2%mini = min(b2%mini,b2%val(b2%N))
+!  if(selection_tc == 1)then
+!   b2%mini = max(b2%mini,b2%val(b2%N))
+!  else
+   b2%mini = min(b2%mini,b2%val(b2%N))
+!  endif
   b2%cur = nmwen
 end
 
@@ -157,7 +161,11 @@ subroutine sort_selection_buffer(b)
   end do
   deallocate(b%det,iorder)
   b%det => detmp
-  b%mini = min(b%mini,b%val(b%N))
+!  if(selection_tc == 1)then
+!   b%mini = max(b%mini,b%val(b%N))
+!  else
+   b%mini = min(b%mini,b%val(b%N))
+!  endif
   b%cur = nmwen
 end subroutine
 

src/cipsi_tc_bi_ortho/slave_cipsi.irp.f

@@ -17,7 +17,6 @@ end
 
 subroutine provide_everything
   PROVIDE H_apply_buffer_allocated mo_two_e_integrals_in_map psi_det_generators psi_coef_generators psi_det_sorted_bit psi_selectors n_det_generators n_states generators_bitmask zmq_context N_states_diag
-  PROVIDE psi_selectors_rcoef_bi_orth_transp psi_selectors_lcoef_bi_orth_transp
 
   PROVIDE pt2_e0_denominator mo_num N_int ci_energy mpi_master zmq_state zmq_context
   PROVIDE psi_det psi_coef threshold_generators state_average_weight
@@ -312,7 +311,6 @@ subroutine run_slave_main
           PROVIDE psi_bilinear_matrix_rows psi_det_sorted_tc_order psi_bilinear_matrix_order
           PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
           PROVIDE psi_bilinear_matrix_transp_order psi_selectors_coef_transp psi_det_sorted_tc
-          PROVIDE psi_selectors_rcoef_bi_orth_transp psi_selectors_lcoef_bi_orth_transp
 
           PROVIDE psi_det_hii selection_weight pseudo_sym pt2_min_parallel_tasks
 

src/cipsi_tc_bi_ortho/stochastic_cipsi.irp.f

@@ -54,7 +54,7 @@ subroutine run_stochastic_cipsi
 
 
 !  if (N_det > N_det_max) then
-!    psi_det(1:N_int,1:2,1:N_det) = psi_det_sorted_tc_gen(1:N_int,1:2,1:N_det)
+!    psi_det(1:N_int,1:2,1:N_det) = psi_det_generators(1:N_int,1:2,1:N_det)
 !    psi_coef(1:N_det,1:N_states) = psi_coef_sorted_tc_gen(1:N_det,1:N_states)
 !    N_det = N_det_max
 !    soft_touch N_det psi_det psi_coef
@@ -78,6 +78,8 @@ subroutine run_stochastic_cipsi
         (N_det < N_det_max) .and.                                    &
         (maxval(abs(pt2_data % pt2(1:N_states))) > pt2_max)          &
         )
+      print*,'maxval(abs(pt2_data % pt2(1:N_states)))',maxval(abs(pt2_data % pt2(1:N_states)))
+      print*,pt2_max
       write(*,'(A)')  '--------------------------------------------------------------------------------'
 
 
@@ -106,6 +108,7 @@ subroutine run_stochastic_cipsi
     ept2(N_iter-1) = E_tc + nuclear_repulsion + (pt2_data % pt2(1))/norm
     pt1(N_iter-1) = dsqrt(pt2_data % overlap(1,1))
     call diagonalize_CI_tc_bi_ortho(ndet, E_tc,norm,pt2_data,print_pt2)
+!    stop
     if (qp_stop()) exit
   enddo
 !  print*,'data to extrapolate '

src/fci_tc_bi/diagonalize_ci.irp.f

@@ -49,9 +49,8 @@ subroutine diagonalize_CI_tc_bi_ortho(ndet, E_tc,norm,pt2_data,print_pt2)
       psi_coef(i,j) = dabs(psi_l_coef_bi_ortho(i,j) * psi_r_coef_bi_ortho(i,j))   
     enddo
   enddo
-  SOFT_TOUCH  eigval_left_tc_bi_orth  eigval_right_tc_bi_orth  leigvec_tc_bi_orth  reigvec_tc_bi_orth norm_ground_left_right_bi_orth psi_coef  psi_l_coef_bi_ortho psi_r_coef_bi_ortho
+  SOFT_TOUCH eigval_left_tc_bi_orth  eigval_right_tc_bi_orth leigvec_tc_bi_orth reigvec_tc_bi_orth norm_ground_left_right_bi_orth 
-
+  SOFT_TOUCH psi_l_coef_bi_ortho psi_r_coef_bi_ortho psi_coef  
-
 
   call save_tc_bi_ortho_wavefunction
 end

src/fci_tc_bi/generators.irp.f

@@ -43,9 +43,14 @@ END_PROVIDER
  ! For Single reference wave functions, the generator is the
  ! Hartree-Fock determinant
  END_DOC
- psi_det_sorted_tc_gen = psi_det_sorted_tc
+ psi_det_sorted_tc_gen =  psi_det_sorted_tc
  psi_coef_sorted_tc_gen = psi_coef_sorted_tc
  psi_det_sorted_tc_gen_order = psi_det_sorted_tc_order
+ integer :: i
+! do i = 1,N_det
+!  print*,'i = ',i
+!  call debug_det(psi_det_sorted_tc(1,1,i),N_int)
+! enddo
 END_PROVIDER
 
 

src/fci_tc_bi/selectors.irp.f

@@ -18,15 +18,6 @@ BEGIN_PROVIDER [ integer, N_det_selectors]
   double precision               :: norm, norm_max
   call write_time(6)
   N_det_selectors = N_det
-  norm = 1.d0
-  do i=1,N_det
-    norm = norm - psi_average_norm_contrib_tc(i)
-    if (norm - 1.d-10 < 1.d0 - threshold_selectors) then
-      N_det_selectors = i
-      exit
-    endif
-  enddo
-  N_det_selectors = max(N_det_selectors,N_det_generators)
   call write_int(6,N_det_selectors,'Number of selectors')
 END_PROVIDER
 
@@ -47,11 +38,9 @@ END_PROVIDER
   enddo
   do k=1,N_states
     do i=1,N_det_selectors
-      psi_selectors_coef(i,k) = psi_coef_sorted_tc_gen(i,k)
+      psi_selectors_coef(i,k)      = psi_coef_sorted_tc_gen(i,k)
       psi_selectors_coef_tc(i,1,k) = psi_l_coef_sorted_bi_ortho(i,k)
       psi_selectors_coef_tc(i,2,k) = psi_r_coef_sorted_bi_ortho(i,k)
-!      psi_selectors_coef_tc(i,1,k) = 1.d0
-!      psi_selectors_coef_tc(i,2,k) = 1.d0
     enddo
   enddo
 
@@ -74,25 +63,6 @@ END_PROVIDER
   enddo
 END_PROVIDER
 
- BEGIN_PROVIDER [ double precision, psi_selectors_rcoef_bi_orth_transp, (N_states, psi_det_size) ]
-&BEGIN_PROVIDER [ double precision, psi_selectors_lcoef_bi_orth_transp, (N_states, psi_det_size) ]
-
-  implicit none
-  integer :: i, k
-
-  psi_selectors_rcoef_bi_orth_transp = 0.d0
-  psi_selectors_lcoef_bi_orth_transp = 0.d0
-
-  print*,'N_det,N_det_selectors',N_det,N_det_selectors
-  do i = 1, N_det_selectors
-    do k = 1, N_states
-      psi_selectors_rcoef_bi_orth_transp(k,i) = psi_r_coef_sorted_bi_ortho(i,k)
-      psi_selectors_lcoef_bi_orth_transp(k,i) = psi_l_coef_sorted_bi_ortho(i,k)
-    enddo
-  enddo
-
-END_PROVIDER
-
 BEGIN_PROVIDER [ integer, psi_selectors_size ]
  implicit none
  psi_selectors_size = psi_det_size

src/non_h_ints_mu/total_tc_int.irp.f

@@ -56,6 +56,7 @@ BEGIN_PROVIDER [double precision, ao_tc_int_chemist, (ao_num, ao_num, ao_num, ao
         do i = 1, ao_num
           do k = 1, ao_num
             ao_tc_int_chemist(k,i,l,j) = tc_grad_square_ao(k,i,l,j) + tc_grad_and_lapl_ao(k,i,l,j) + ao_two_e_coul(k,i,l,j)
+!            ao_tc_int_chemist(k,i,l,j) = ao_two_e_coul(k,i,l,j)
           enddo
         enddo
       enddo
@@ -83,6 +84,7 @@ BEGIN_PROVIDER [double precision, ao_tc_int_chemist_test, (ao_num, ao_num, ao_nu
        do i = 1, ao_num
          do k = 1, ao_num
            ao_tc_int_chemist_test(k,i,l,j) = tc_grad_square_ao_test(k,i,l,j) + tc_grad_and_lapl_ao_test(k,i,l,j) + ao_two_e_coul(k,i,l,j)
+!           ao_tc_int_chemist_test(k,i,l,j) =  ao_two_e_coul(k,i,l,j)
          enddo
        enddo
      enddo

src/tc_bi_ortho/psi_det_tc_sorted.irp.f

@@ -11,7 +11,7 @@ BEGIN_PROVIDER [ double precision, psi_average_norm_contrib_tc, (psi_det_size) ]
   psi_average_norm_contrib_tc(:) = 0.d0
   do k=1,N_states
     do i=1,N_det
-      psi_average_norm_contrib_tc(i) = psi_average_norm_contrib_tc(i) +    &
+      psi_average_norm_contrib_tc(i) = & 
           dabs(psi_l_coef_bi_ortho(i,k)*psi_r_coef_bi_ortho(i,k))*state_average_weight(k)
     enddo
   enddo
@@ -26,33 +26,39 @@ END_PROVIDER
 &BEGIN_PROVIDER [ double precision, psi_coef_sorted_tc, (psi_det_size,N_states) ]
 &BEGIN_PROVIDER [ double precision, psi_average_norm_contrib_sorted_tc, (psi_det_size) ]
 &BEGIN_PROVIDER [ integer, psi_det_sorted_tc_order, (psi_det_size) ]
+&BEGIN_PROVIDER [double precision, psi_r_coef_sorted_bi_ortho, (psi_det_size, N_states)]
+&BEGIN_PROVIDER [double precision, psi_l_coef_sorted_bi_ortho, (psi_det_size, N_states)]
    implicit none
    BEGIN_DOC
    ! Wave function sorted by determinants contribution to the norm (state-averaged)
    !
    ! psi_det_sorted_tc_order(i) -> k : index in psi_det
+   !
+   ! psi_r_coef_sorted_bi_ortho : right coefficients corresponding to psi_det_sorted_tc
+   !
+   ! psi_l_coef_sorted_bi_ortho : left  coefficients corresponding to psi_det_sorted_tc
    END_DOC
    integer                        :: i,j,k
    integer, allocatable           :: iorder(:)
    allocate ( iorder(N_det) )
    do i=1,N_det
-     psi_average_norm_contrib_sorted_tc(i) = -psi_average_norm_contrib_tc(i)
      iorder(i) = i
+     psi_average_norm_contrib_sorted_tc(i) = -psi_average_norm_contrib_tc(i)
    enddo
    call dsort(psi_average_norm_contrib_sorted_tc,iorder,N_det)
    do i=1,N_det
+     psi_average_norm_contrib_sorted_tc(i) = -psi_average_norm_contrib_sorted_tc(i)
      do j=1,N_int
        psi_det_sorted_tc(j,1,i) = psi_det(j,1,iorder(i))
        psi_det_sorted_tc(j,2,i) = psi_det(j,2,iorder(i))
      enddo
-    psi_average_norm_contrib_sorted_tc(i) = -psi_average_norm_contrib_sorted_tc(i)
+     psi_det_sorted_tc_order(iorder(i)) = i
-    psi_det_sorted_tc_order(iorder(i)) = i
    enddo
    double precision :: accu
    do k=1,N_states
     accu = 0.d0
     do i=1,N_det
-     psi_coef_sorted_tc(i,k) = dsqrt(dabs(psi_l_coef_bi_ortho(iorder(i),k)*psi_r_coef_bi_ortho(iorder(i),k)))
+     psi_coef_sorted_tc(i,k) = dsqrt(psi_average_norm_contrib_sorted_tc(i))
      accu += psi_coef_sorted_tc(i,k)**2
     enddo
     accu = 1.d0/dsqrt(accu)
@@ -66,28 +72,16 @@ END_PROVIDER
    psi_average_norm_contrib_sorted_tc(N_det+1:psi_det_size) = 0.d0
    psi_det_sorted_tc_order(N_det+1:psi_det_size) = 0
 
-   deallocate(iorder)
-
-END_PROVIDER
-
- BEGIN_PROVIDER [double precision, psi_r_coef_sorted_bi_ortho, (psi_det_size, N_states)]
-&BEGIN_PROVIDER [double precision, psi_l_coef_sorted_bi_ortho, (psi_det_size, N_states)]
- BEGIN_DOC
- ! psi_r_coef_sorted_bi_ortho : right coefficients corresponding to psi_det_sorted_tc
- ! psi_l_coef_sorted_bi_ortho : left  coefficients corresponding to psi_det_sorted_tc
- END_DOC
-   implicit none
-   integer                       :: i, j, k
    psi_r_coef_sorted_bi_ortho = 0.d0
    psi_l_coef_sorted_bi_ortho = 0.d0
    do i = 1, N_det
-    psi_r_coef_sorted_bi_ortho(i,1) = psi_r_coef_bi_ortho(psi_det_sorted_tc_order(i),1)
+    psi_r_coef_sorted_bi_ortho(i,1:N_states) = psi_r_coef_bi_ortho(iorder(i),1:N_states)
-    psi_l_coef_sorted_bi_ortho(i,1) = psi_l_coef_bi_ortho(psi_det_sorted_tc_order(i),1)
+    psi_l_coef_sorted_bi_ortho(i,1:N_states) = psi_l_coef_bi_ortho(iorder(i),1:N_states)
    enddo
+   deallocate(iorder)
 
 END_PROVIDER
 
-
  BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_tc_bit, (N_int,2,psi_det_size) ]
 &BEGIN_PROVIDER [ double precision, psi_coef_sorted_tc_bit, (psi_det_size,N_states) ]
    implicit none

src/tc_bi_ortho/psi_r_l_prov.irp.f

@@ -136,15 +136,15 @@ BEGIN_PROVIDER [ double precision, psi_r_coef_bi_ortho, (psi_det_size,N_states)
 END_PROVIDER
 
 
-subroutine save_tc_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psilcoef,psircoef)
+subroutine save_tc_wavefunction_general(ndet,nstates,psidet,sze,dim_psicoef,psilcoef,psircoef)
   implicit none
   BEGIN_DOC
   !  Save the wave function into the |EZFIO| file
   END_DOC
   use bitmasks
   include 'constants.include.F'
-  integer, intent(in)            :: ndet,nstates,dim_psicoef
+  integer, intent(in)            :: ndet,nstates,dim_psicoef,sze
-  integer(bit_kind), intent(in)  :: psidet(N_int,2,ndet)
+  integer(bit_kind), intent(in)  :: psidet(N_int,2,sze)
   double precision, intent(in)   :: psilcoef(dim_psicoef,nstates)
   double precision, intent(in)   :: psircoef(dim_psicoef,nstates)
   integer*8, allocatable         :: psi_det_save(:,:,:)
@@ -188,23 +188,17 @@ subroutine save_tc_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psilcoef
     call ezfio_set_tc_bi_ortho_psi_r_coef_bi_ortho(psir_coef_save)
     deallocate (psil_coef_save,psir_coef_save)
 
-!    allocate (psi_coef_save(ndet_qp_edit,nstates))
-!    do k=1,nstates
-!      do i=1,ndet_qp_edit
-!        psi_coef_save(i,k) = psicoef(i,k)
-!      enddo
-!    enddo
-!
-!    call ezfio_set_determinants_psi_coef_qp_edit(psi_coef_save)
-!    deallocate (psi_coef_save)
-
     call write_int(6,ndet,'Saved determinantsi and psi_r/psi_l coef')
   endif
 end
 
 subroutine save_tc_bi_ortho_wavefunction
  implicit none
- call save_tc_wavefunction_general(N_det,N_states,psi_det,size(psi_l_coef_bi_ortho, 1),psi_l_coef_bi_ortho,psi_r_coef_bi_ortho)
+ if(save_sorted_tc_wf)then
+  call save_tc_wavefunction_general(N_det,N_states,psi_det_sorted_tc,size(psi_det_sorted_tc, 3),size(psi_l_coef_sorted_bi_ortho, 1),psi_l_coef_sorted_bi_ortho,psi_r_coef_sorted_bi_ortho)
+ else
+  call save_tc_wavefunction_general(N_det,N_states,psi_det,size(psi_det, 3), size(psi_l_coef_bi_ortho, 1),psi_l_coef_bi_ortho,psi_r_coef_bi_ortho)
+ endif
  call routine_save_right_bi_ortho
 end
 
@@ -214,9 +208,9 @@ subroutine routine_save_right_bi_ortho
  integer :: i
  allocate(coef_tmp(N_det, N_states))
  do i = 1, N_det
-  coef_tmp(i,1:N_states) = psi_r_coef_bi_ortho(i,1:N_states)
+  coef_tmp(i,1:N_states) = psi_r_coef_sorted_bi_ortho(i,1:N_states)
  enddo
- call save_wavefunction_general_unormalized(N_det,N_states,psi_det,size(coef_tmp,1),coef_tmp(1,1))
+ call save_wavefunction_general_unormalized(N_det,N_states,psi_det_sorted_tc,size(coef_tmp,1),coef_tmp(1,1))
 end                     
 
 subroutine routine_save_left_right_bi_ortho

src/tc_bi_ortho/slater_tc_3e.irp.f

@@ -232,6 +232,7 @@ subroutine double_htilde_three_body_ints_bi_ort(Nint, key_j, key_i, hthree)
   other_spin(1) = 2
   other_spin(2) = 1
 
+
   call get_excitation_degree(key_i, key_j, degree, Nint)
 
   hthree = 0.d0

src/tc_bi_ortho/slater_tc_opt_double.irp.f

@@ -94,6 +94,7 @@ subroutine three_comp_two_e_elem(key_i,h1,h2,p1,p2,s1,s2,hthree)
  integer :: ipart, ihole
  double precision :: direct_int, exchange_int
 
+
   nexc(1) = 0
   nexc(2) = 0
   !! Get all the holes and particles of key_i with respect to the ROHF determinant

src/tc_bi_ortho/tc_bi_ortho.irp.f

@@ -11,7 +11,7 @@ program tc_bi_ortho
   touch read_wf
   touch  my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
   call routine_diag
-! call test
+  call save_tc_bi_ortho_wavefunction
 end
 
 subroutine test
@@ -19,18 +19,19 @@ subroutine test
  integer :: i,j 
  double precision :: hmono,htwoe,hthree,htot
  use bitmasks
-
+ print*,'reading the wave function '
- print*,'test'
+ do i = 1, N_det
-! call htilde_mu_mat_bi_ortho(psi_det(1,1,1), psi_det(1,1,2), N_int, hmono, htwoe, hthree, htot)
+  call debug_det(psi_det(1,1,i),N_int)
- call double_htilde_mu_mat_bi_ortho(N_int,psi_det(1,1,1), psi_det(1,1,2), hmono, htwoe, htot)
+  print*,i,psi_l_coef_bi_ortho(i,1)*psi_r_coef_bi_ortho(i,1)
- print*,hmono, htwoe,  htot
+  print*,i,psi_l_coef_bi_ortho(i,1),psi_r_coef_bi_ortho(i,1)
+ enddo
 
 end
 
 subroutine routine_diag
  implicit none
 ! provide eigval_right_tc_bi_orth
-  provide overlap_bi_ortho
+!  provide overlap_bi_ortho
 !  provide htilde_matrix_elmt_bi_ortho
  integer ::i,j
  print*,'eigval_right_tc_bi_orth = ',eigval_right_tc_bi_orth(1)
@@ -46,16 +47,7 @@ subroutine routine_diag
  print*,'e_corr_double_bi_orth   = ',e_corr_double_bi_orth
  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)
+  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)
  enddo
- do j=1,N_states
-   do i=1,N_det
-     psi_l_coef_bi_ortho(i,j) = leigvec_tc_bi_orth(i,j)
-     psi_r_coef_bi_ortho(i,j) = reigvec_tc_bi_orth(i,j)
-   enddo
- enddo
- SOFT_TOUCH psi_l_coef_bi_ortho psi_r_coef_bi_ortho
- call save_tc_bi_ortho_wavefunction
-! call routine_save_left_right_bi_ortho
 end
 

src/tc_bi_ortho/tc_h_eigvectors.irp.f

@@ -12,6 +12,25 @@
  enddo
  END_PROVIDER
 
+subroutine diagonalize_CI_tc
+  implicit none
+  BEGIN_DOC
+!  Replace the coefficients of the |CI| states by the coefficients of the
+!  eigenstates of the |CI| matrix.
+  END_DOC
+  integer                        :: i,j
+  do j=1,N_states
+    do i=1,N_det
+      psi_l_coef_bi_ortho(i,j) = leigvec_tc_bi_orth(i,j)
+      psi_r_coef_bi_ortho(i,j) = reigvec_tc_bi_orth(i,j)
+    enddo
+  enddo
+!  psi_energy(1:N_states) = CI_electronic_energy(1:N_states)
+!  psi_s2(1:N_states) = CI_s2(1:N_states)
+
+  SOFT_TOUCH psi_l_coef_bi_ortho psi_r_coef_bi_ortho
+end
+
 
 
  BEGIN_PROVIDER [double precision, eigval_right_tc_bi_orth, (N_states)]

src/tc_bi_ortho/u0_h_u0.irp.f

@@ -93,9 +93,9 @@ subroutine H_tc_u_0_nstates_openmp(v_0,u_0,N_st,sze, do_right)
   double precision, allocatable  :: u_t(:,:), v_t(:,:)
   !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: u_t
   allocate(u_t(N_st,N_det),v_t(N_st,N_det))
-  provide mo_bi_ortho_tc_one_e mo_bi_ortho_tc_two_e 
+!  provide mo_bi_ortho_tc_one_e mo_bi_ortho_tc_two_e 
-  provide ref_tc_energy_tot fock_op_2_e_tc_closed_shell 
+!  provide ref_tc_energy_tot fock_op_2_e_tc_closed_shell 
-  provide eff_2_e_from_3_e_ab eff_2_e_from_3_e_aa eff_2_e_from_3_e_bb
+!  provide eff_2_e_from_3_e_ab eff_2_e_from_3_e_aa eff_2_e_from_3_e_bb
   do k=1,N_st
     call dset_order(u_0(1,k),psi_bilinear_matrix_order,N_det)
   enddo

src/tc_keywords/EZFIO.cfg

@@ -207,3 +207,11 @@ type: logical
 doc: If |true|, only the right part of WF is used to compute spin dens
 interface: ezfio,provider,ocaml
 default: False
+
+[save_sorted_tc_wf]
+type: logical
+doc: If |true|, save the bi-ortho wave functions in a sorted way
+interface: ezfio,provider,ocaml
+default: True
+
+

src/tc_scf/tc_scf.irp.f

@@ -8,7 +8,7 @@ program tc_scf
 
   implicit none
 
-  print *, 'starting ...'
+  print *, ' starting ...'
 
   my_grid_becke  = .True.
   my_n_pt_r_grid = 30
@@ -27,17 +27,37 @@ program tc_scf
   !call orthonormalize_mos()
 
   PROVIDE tcscf_algorithm
-  if(tcscf_algorithm == 'DIIS') then
+  PROVIDE var_tc
-    call rh_tcscf_diis()
+
-  elseif(tcscf_algorithm == 'Simple') then
+  if(var_tc) then
-    call rh_tcscf_simple()
+
+    print *, ' VAR-TC'
+
+    if(tcscf_algorithm == 'DIIS') then
+      print*, ' NOT implemented yet'
+    elseif(tcscf_algorithm == 'Simple') then
+      call rh_vartcscf_simple()
+    else
+      print *, ' not implemented yet', tcscf_algorithm
+      stop
+    endif
+
   else
-    print *, ' not implemented yet', tcscf_algorithm
+
-    stop
+    if(tcscf_algorithm == 'DIIS') then
+      call rh_tcscf_diis()
+    elseif(tcscf_algorithm == 'Simple') then
+      call rh_tcscf_simple()
+    else
+      print *, ' not implemented yet', tcscf_algorithm
+      stop
+    endif
+
+    call minimize_tc_orb_angles()
+    call print_energy_and_mos()
+
   endif
 
-  call minimize_tc_orb_angles()
-  call print_energy_and_mos()
 
 end
 

src/tools/print_sorted_wf_coef.irp.f

@@ -0,0 +1,19 @@
+program sort_wf
+ implicit none
+ read_wf =.True.
+ call routine
+
+end
+
+subroutine routine
+ implicit none
+ integer :: i
+ character*(128) :: output
+ integer :: i_unit_output,getUnitAndOpen
+ output=trim(ezfio_filename)//'.wf_sorted'
+ i_unit_output = getUnitAndOpen(output,'w')
+ do i= 1, N_det
+  write(i_unit_output,*)i,dabs(psi_coef_sorted(i,1))
+ enddo
+
+end