tblite_api_result Module Reference

API export for managing calculation results. More...

Data Types
type	vp_result
	Void pointer holding results of a calculation. More...

Functions/Subroutines
type(c_ptr) function, public	new_result_api ()
	Create new result container.
type(c_ptr) function, public	copy_result_api (vold)
	Create copy result container.
subroutine, public	delete_result_api (vres)
	Delete result container.
subroutine, public	get_result_number_of_atoms_api (verror, vres, natoms)
subroutine, public	get_result_number_of_spins_api (verror, vres, nspin)
subroutine, public	get_result_number_of_shells_api (verror, vres, nshells)
subroutine, public	get_result_number_of_orbitals_api (verror, vres, norb)
subroutine, public	get_result_energy_api (verror, vres, energy)
subroutine, public	get_result_energies_api (verror, vres, energies)
subroutine, public	get_result_gradient_api (verror, vres, gradient)
subroutine, public	get_result_virial_api (verror, vres, sigma)
subroutine, public	get_result_charges_api (verror, vres, charges)
subroutine, public	get_result_dipole_api (verror, vres, dipole)
subroutine, public	get_result_quadrupole_api (verror, vres, quadrupole)
subroutine, public	get_result_orbital_energies_api (verror, vres, emo)
subroutine, public	get_result_orbital_occupations_api (verror, vres, occ)
subroutine, public	get_result_orbital_coefficients_api (verror, vres, cmo)
subroutine, public	get_result_density_matrix_api (verror, vres, pmat)
subroutine, public	get_result_overlap_matrix_api (verror, vres, smat)
subroutine, public	get_result_hamiltonian_matrix_api (verror, vres, hmat)
subroutine, public	get_result_bond_orders_api (verror, vres, mbo)
type(c_ptr) function, public	get_post_processing_dict_api (verror, vres)

Variables
logical, parameter	debug = .false.

Detailed Description

API export for managing calculation results.