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print_energy uses only CI energy now

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This commit is contained in:
Anthony Scemama 2025-01-24 11:18:07 +01:00
parent b9d178eb41
commit dc0851d008
1 changed files with 13 additions and 13 deletions
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26
src/tools/print_energy.irp.f
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@ -17,19 +17,19 @@ subroutine run
call print_mol_properties
print *, psi_energy + nuclear_repulsion
call print_energy_components
print *, 'E(HF) = ', HF_energy
! 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
! 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