Calculate electronic energy using Hartree-Fock method
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| class(hf_method_t), | intent(in) | :: | this | |||
| type(physical_fragment_t), | intent(in) | :: | fragment | |||
| type(calculation_result_t), | intent(out) | :: | result |
subroutine hf_calc_energy(this, fragment, result) !! Calculate electronic energy using Hartree-Fock method class(hf_method_t), intent(in) :: this type(physical_fragment_t), intent(in) :: fragment type(calculation_result_t), intent(out) :: result ! DUMMY IMPLEMENTATION ! TODO: Implement actual HF calculation ! 1. Convert fragment%basis to libcint format ! 2. Build one-electron integrals (S, T, V) ! 3. Run SCF iterations ! 4. Calculate final energy print *, "HF: Calculating energy for fragment with", fragment%n_atoms, "atoms" print *, "HF: nelec =", fragment%nelec print *, "HF: charge =", fragment%charge print *, "HF: multiplicity =", fragment%multiplicity ! Dummy result result%energy%scf = -1.0_dp ! Placeholder result%has_energy = .true. print *, "HF: Dummy energy =", result%energy%total() end subroutine hf_calc_energy