Merge pull request #15 from QuantumPackage/dev-stable-tc-scf

Fix extrapolated energy

src/dft_utils_in_r/dm_in_r_routines.irp.f

@@ -140,6 +140,8 @@ subroutine density_and_grad_alpha_beta(r,dm_a,dm_b, grad_dm_a, grad_dm_b)
   enddo
  enddo
 
+ ! TODO : build the vector of chi_i(r) chi_j(r) and conscequently grad_i(r) grad_j(r) 
+ !      : the same for gamma_ij and big dot product 
  do istate = 1, N_states
    ! alpha density
    ! aos_array_bis = \rho_ao * aos_array

src/fci_tc_bi/diagonalize_ci.irp.f

@@ -39,6 +39,9 @@ subroutine diagonalize_CI_tc_bi_ortho(ndet, E_tc,norm,pt2_data,print_pt2)
    write(*,'(A28,X,I10,X,100(F16.8,X))')'Ndet,E,E+PT2,E+RPT2,|PT2|=',ndet,E_tc ,E_tc  + pt2_tmp/norm,E_tc  + rpt2_tmp/norm,abs_pt2
    print*,'*****'
   endif
+  psi_energy(1:N_states) = eigval_right_tc_bi_orth(1:N_states)
+  psi_s2(1:N_states) = s2_eigvec_tc_bi_orth(1:N_states)
+
   E_tc  = eigval_right_tc_bi_orth(1)
   norm  = norm_ground_left_right_bi_orth
   ndet  = N_det
@@ -50,7 +53,7 @@ subroutine diagonalize_CI_tc_bi_ortho(ndet, E_tc,norm,pt2_data,print_pt2)
     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 
-  SOFT_TOUCH psi_l_coef_bi_ortho psi_r_coef_bi_ortho psi_coef  
+  SOFT_TOUCH psi_l_coef_bi_ortho psi_r_coef_bi_ortho psi_coef psi_energy psi_s2
 
   call save_tc_bi_ortho_wavefunction
 end

src/tc_bi_ortho/tc_h_eigvectors.irp.f

@@ -233,8 +233,6 @@ subroutine diagonalize_CI_tc
     do istate = N_states+1, n_states_diag
       vec_tmp(istate,istate) = 1.d0
     enddo
-    !call davidson_general_ext_rout_nonsym_b1space(vec_tmp, H_jj, eigval_left_tc_bi_orth, N_det, n_states, n_states_diag, converged, htcdag_bi_ortho_calc_tdav)
-    !call davidson_general_ext_rout_nonsym_b1space(vec_tmp, H_jj, eigval_left_tc_bi_orth, N_det, n_states, n_states_diag, converged, H_tc_dagger_u_0_opt)
     integer :: n_it_max,i_it
     n_it_max = 1
     converged = .False.
@@ -300,26 +298,6 @@ subroutine diagonalize_CI_tc
     print*,' <S2>     = ', s2_eigvec_tc_bi_orth(i)
   enddo
 
-  double precision, allocatable :: buffer(:,:)
-  allocate(buffer(N_det,N_states))
-  do k = 1, N_states
-    do i = 1, N_det
-      psi_l_coef_bi_ortho(i,k) = leigvec_tc_bi_orth(i,k)
-      buffer(i,k) = leigvec_tc_bi_orth(i,k)
-    enddo
-  enddo
-  TOUCH psi_l_coef_bi_ortho
-  call ezfio_set_tc_bi_ortho_psi_l_coef_bi_ortho(buffer)
-  do k = 1, N_states
-    do i = 1, N_det
-      psi_r_coef_bi_ortho(i,k) = reigvec_tc_bi_orth(i,k)
-      buffer(i,k) = reigvec_tc_bi_orth(i,k)
-    enddo
-  enddo
-  TOUCH psi_r_coef_bi_ortho
-  call ezfio_set_tc_bi_ortho_psi_r_coef_bi_ortho(buffer)
-  deallocate(buffer)
-
 END_PROVIDER