Set restore_symmetry and nullify to 10^-15

src/davidson/diagonalize_ci.irp.f

@@ -330,6 +330,10 @@ END_PROVIDER
      deallocate(eigenvectors,eigenvalues)
    endif
 
+    ! Dominant determinants for each states
+    call print_dominant_det(psi_det,CI_eigenvectors,N_det,N_states,N_int)
+    call wf_overlap(psi_det,psi_coef,N_states,N_det,psi_det,CI_eigenvectors,N_states,N_det)
+
 END_PROVIDER
 
 subroutine diagonalize_CI

src/hartree_fock/hf_energy.irp.f

@@ -36,3 +36,24 @@ END_PROVIDER
  HF_energy += nuclear_repulsion
 END_PROVIDER
 
+
+ BEGIN_PROVIDER [ double precision, HF_kinetic_energy]
+&BEGIN_PROVIDER [ double precision, HF_n_e_energy]
+ implicit none
+ BEGIN_DOC
+ ! Hartree-Fock energy containing the nuclear repulsion, and its one- and two-body components.
+ END_DOC
+ integer :: i,j
+ double precision :: tmp1, tmp2
+ HF_n_e_energy = 0.d0
+ HF_kinetic_energy = 0.d0
+ do j=1,ao_num
+   do i=1,ao_num
+    tmp1 = ao_integrals_n_e(i,j) * (SCF_density_matrix_ao_alpha(i,j) + SCF_density_matrix_ao_beta (i,j) )
+    tmp2 = ao_kinetic_integrals(i,j) * (SCF_density_matrix_ao_alpha(i,j) + SCF_density_matrix_ao_beta (i,j) )
+    HF_n_e_energy += tmp1
+    HF_kinetic_energy += tmp2
+   enddo
+ enddo
+END_PROVIDER
+

src/mo_basis/mos.irp.f

@@ -277,7 +277,7 @@ subroutine ao_to_mo(A_ao,LDA_ao,A_mo,LDA_mo)
       T, ao_num,                                                     &
       0.d0, A_mo, size(A_mo,1))
 
-  call restore_symmetry(mo_num,mo_num,A_mo,size(A_mo,1),1.d-12)
+  call restore_symmetry(mo_num,mo_num,A_mo,size(A_mo,1),1.d-15)
   deallocate(T)
 end
 

src/mo_one_e_ints/mo_one_e_ints.irp.f

@@ -18,6 +18,6 @@ BEGIN_PROVIDER [ double precision, mo_one_e_integrals,(mo_num,mo_num)]
         call ezfio_set_mo_one_e_ints_mo_one_e_integrals(mo_one_e_integrals)
        print *,  'MO one-e integrals written to disk'
   ENDIF
-  call nullify_small_elements(mo_num,mo_num,mo_one_e_integrals,size(mo_one_e_integrals,1),1.d-10)
+  call nullify_small_elements(mo_num,mo_num,mo_one_e_integrals,size(mo_one_e_integrals,1),1.d-15)
 
 END_PROVIDER

src/tools/print_energy.irp.f

@@ -15,5 +15,20 @@ end
 subroutine run
  implicit none
  call print_mol_properties
- print *,  psi_energy + nuclear_repulsion
+! call print_energy_components
+ print *, 'E(HF) = ', HF_energy
+ print *, 'E(CI) = ', psi_energy + nuclear_repulsion
+ print *, ''
+ print *, 'E_kin(CI) = ', ref_bitmask_kinetic_energy
+ print *, 'E_kin(HF) = ', HF_kinetic_energy
+ print *, ''
+ print *, 'E_ne (CI) = ', ref_bitmask_n_e_energy
+ print *, 'E_ne (HF) = ', HF_n_e_energy
+ print *, ''
+ print *, 'E_1e (CI) = ', ref_bitmask_one_e_energy
+ print *, 'E_1e (HF) = ', HF_one_electron_energy
+ print *, ''
+ print *, 'E_2e (CI) = ', ref_bitmask_two_e_energy
+ print *, 'E_2e (HF) = ', HF_two_electron_energy
+
 end