hf_calc_energy Subroutine

private subroutine hf_calc_energy(this, fragment, result)

Calculate electronic energy using Hartree-Fock method

Type Bound

hf_method_t

Arguments

Type IntentOptional Attributes Name
class(hf_method_t), intent(in) :: this
type(physical_fragment_t), intent(in) :: fragment
type(calculation_result_t), intent(out) :: result

Calls

proc~~hf_calc_energy~~CallsGraph proc~hf_calc_energy hf_method_t%hf_calc_energy proc~energy_total energy_t%energy_total proc~hf_calc_energy->proc~energy_total proc~mp2_total mp2_energy_t%mp2_total proc~energy_total->proc~mp2_total

Called by

proc~~hf_calc_energy~~CalledByGraph proc~hf_calc_energy hf_method_t%hf_calc_energy proc~hf_calc_gradient hf_method_t%hf_calc_gradient proc~hf_calc_gradient->proc~hf_calc_energy

Source Code

   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