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Restored print_energy

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This commit is contained in:
Anthony Scemama 2024-09-27 16:14:45 +02:00
parent 682c408ae9
commit 44bfee0c6b
2 changed files with 18 additions and 17 deletions
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6
src/davidson/diagonalize_ci.irp.f
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@ -330,9 +330,9 @@ END_PROVIDER
deallocate(eigenvectors,eigenvalues) deallocate(eigenvectors,eigenvalues)
endif endif
! Dominant determinants for each states ! ! Dominant determinants for each states
call print_dominant_det(psi_det,CI_eigenvectors,N_det,N_states,N_int) ! 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) ! call wf_overlap(psi_det,psi_coef,N_states,N_det,psi_det,CI_eigenvectors,N_states,N_det)
END_PROVIDER END_PROVIDER

29
src/tools/print_energy.irp.f
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@ -15,20 +15,21 @@ end
subroutine run subroutine run
implicit none implicit none
call print_mol_properties call print_mol_properties
print *, psi_energy + nuclear_repulsion
! call print_energy_components ! call print_energy_components
print *, 'E(HF) = ', HF_energy ! print *, 'E(HF) = ', HF_energy
print *, 'E(CI) = ', psi_energy + nuclear_repulsion ! print *, 'E(CI) = ', psi_energy + nuclear_repulsion
print *, '' ! print *, ''
print *, 'E_kin(CI) = ', ref_bitmask_kinetic_energy ! print *, 'E_kin(CI) = ', ref_bitmask_kinetic_energy
print *, 'E_kin(HF) = ', HF_kinetic_energy ! print *, 'E_kin(HF) = ', HF_kinetic_energy
print *, '' ! print *, ''
print *, 'E_ne (CI) = ', ref_bitmask_n_e_energy ! print *, 'E_ne (CI) = ', ref_bitmask_n_e_energy
print *, 'E_ne (HF) = ', HF_n_e_energy ! print *, 'E_ne (HF) = ', HF_n_e_energy
print *, '' ! print *, ''
print *, 'E_1e (CI) = ', ref_bitmask_one_e_energy ! print *, 'E_1e (CI) = ', ref_bitmask_one_e_energy
print *, 'E_1e (HF) = ', HF_one_electron_energy ! print *, 'E_1e (HF) = ', HF_one_electron_energy
print *, '' ! print *, ''
print *, 'E_2e (CI) = ', ref_bitmask_two_e_energy ! print *, 'E_2e (CI) = ', ref_bitmask_two_e_energy
print *, 'E_2e (HF) = ', HF_two_electron_energy ! print *, 'E_2e (HF) = ', HF_two_electron_energy
end end