optbas_frontier_orbitals_utils.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Data Types
type	optbas_frontier_orbitals_utils::frontier_orbitals_result_type
type	optbas_frontier_orbitals_utils::frontier_orbitals_reference_type

Modules
module	optbas_frontier_orbitals_utils
	Utilities for frontier-orbital basis optimization.

Functions/Subroutines
subroutine, public	optbas_frontier_orbitals_utils::print_frontier_orbital_basis_sets (unit_nr, element_symbols, reference_basis_names, initial_basis_names)
	Print reference and initial basis-set names for every fitted atom kind.
subroutine, public	optbas_frontier_orbitals_utils::frontier_orbitals_reference_init (qs_env, reference)
	Diagonalize and store the frozen reference Hamiltonian.
subroutine, public	optbas_frontier_orbitals_utils::frontier_orbitals_reference_release (reference)
	Release the stored reference eigenvalues and eigenvectors.
subroutine, public	optbas_frontier_orbitals_utils::evaluate_frontier_orbitals_objective (reference, matrix_s_candidate, matrix_s_candidate_reference, virtual_cutoff, virtual_smoothing, gap_scale, objective_result)
	Construct and diagonalize the candidate Hamiltonian and evaluate the loss function.
pure subroutine, public	optbas_frontier_orbitals_utils::compute_frontier_orbital_loss_function (orbital_overlap, eigenvalues_reference, eigenvalues_candidate, number_occupied_orbitals, virtual_cutoff, virtual_smoothing, gap_scale, objective_result)
	Compute the frontier-orbital loss function.
pure real(kind=dp) function, public	optbas_frontier_orbitals_utils::smooth_frontier_orbital_weight (energy_from_lumo, cutoff, smoothing)
	Return the smooth energy-window weight for a virtual orbital.