Functions | |
| subroutine, public | calculate_atom (atom, iw, noguess, error) |
| subroutine | calculate_atom_restricted (atom, iw, noguess, error) |
| subroutine | calculate_atom_unrestricted (atom, iw, noguess, error) |
Variables | |
| CHARACTER(len=*), parameter, private | moduleN = 'atom_electronic_structure' |
Function Documentation
| subroutine,public atom_electronic_structure::calculate_atom | ( | TYPE(atom_type),pointer | atom, |
| INTEGER,intent(in) | iw, | ||
| LOGICAL,intent(in),optional | noguess, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
Definition at line 52 of file atom_electronic_structure.f90.
References calculate_atom_restricted(), calculate_atom_unrestricted(), CPPostcondition, input_constants::do_rhf_atom, input_constants::do_rks_atom, input_constants::do_rohf_atom, input_constants::do_uhf_atom, input_constants::do_uks_atom, and timings::timeset().
Referenced by atom_energy::atom_energy_opt(), atom_fit::atom_fit_pseudo(), atom_pseudo::atom_pseudo_opt(), atom_energy::atom_response_basis(), atom_fit::basis_fit(), atom_kind_orbitals::calculate_atomic_density(), atom_kind_orbitals::calculate_atomic_orbitals(), and atom_fit::pseudo_fit().
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| subroutine atom_electronic_structure::calculate_atom_restricted | ( | TYPE(atom_type),pointer | atom, |
| INTEGER,intent(in) | iw, | ||
| LOGICAL,intent(in),optional | noguess, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) | [private] |
Definition at line 90 of file atom_electronic_structure.f90.
References atom_utils::atom_denmat(), atom_utils::atom_density(), atom_optimization::atom_history_init(), atom_output::atom_print_energies(), atom_utils::atom_solve(), atom_utils::atom_trace(), atom_xc::calculate_atom_vxc_lda(), atom_utils::ceri_contract(), atom_utils::coulomb_potential_analytic(), atom_utils::coulomb_potential_numeric(), CPPostcondition, atom_types::create_opgrid(), atom_types::create_opmat(), input_constants::do_analytic, input_constants::do_dkh0_atom, input_constants::do_dkh1_atom, input_constants::do_dkh2_atom, input_constants::do_dkh3_atom, input_constants::do_dkh4_atom, input_constants::do_dkh5_atom, input_constants::do_nonrel_atom, input_constants::do_numeric, input_constants::do_rhf_atom, input_constants::do_rks_atom, input_constants::do_rohf_atom, input_constants::do_semi_analytic, input_constants::do_uhf_atom, input_constants::do_uks_atom, input_constants::do_zoramp_atom, atom_utils::eeri_contract(), atom_utils::err_matrix(), atom_utils::exchange_numeric(), atom_utils::exchange_semi_analytic(), atom_types::GTH_PSEUDO, atom_types::NO_PSEUDO, atom_utils::numpot_matrix(), atom_types::release_opgrid(), atom_types::release_opmat(), input_section_types::section_vals_get(), atom_utils::slater_density(), timings::timeset(), and atom_utils::wigner_slater_functional().
Referenced by calculate_atom().
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| subroutine atom_electronic_structure::calculate_atom_unrestricted | ( | TYPE(atom_type),pointer | atom, |
| INTEGER,intent(in) | iw, | ||
| LOGICAL,intent(in),optional | noguess, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) | [private] |
Definition at line 361 of file atom_electronic_structure.f90.
References atom_utils::atom_denmat(), atom_utils::atom_density(), atom_optimization::atom_history_init(), atom_output::atom_print_energies(), atom_utils::atom_solve(), atom_utils::atom_trace(), atom_utils::ceri_contract(), atom_utils::coulomb_potential_analytic(), atom_utils::coulomb_potential_numeric(), CPPostcondition, atom_types::create_opgrid(), atom_types::create_opmat(), input_constants::do_analytic, input_constants::do_dkh0_atom, input_constants::do_dkh1_atom, input_constants::do_dkh2_atom, input_constants::do_dkh3_atom, input_constants::do_dkh4_atom, input_constants::do_dkh5_atom, input_constants::do_nonrel_atom, input_constants::do_numeric, input_constants::do_rhf_atom, input_constants::do_rks_atom, input_constants::do_rohf_atom, input_constants::do_semi_analytic, input_constants::do_uhf_atom, input_constants::do_uks_atom, input_constants::do_zoramp_atom, atom_utils::eeri_contract(), atom_utils::err_matrix(), atom_utils::exchange_numeric(), atom_utils::exchange_semi_analytic(), atom_types::GTH_PSEUDO, atom_types::NO_PSEUDO, atom_utils::numpot_matrix(), atom_types::release_opgrid(), atom_types::release_opmat(), input_section_types::section_vals_get(), atom_utils::slater_density(), timings::timeset(), and atom_utils::wigner_slater_functional().
Referenced by calculate_atom().
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Variable Documentation
| CHARACTER(len=*),parameter,private atom_electronic_structure::moduleN = 'atom_electronic_structure' |
Definition at line 45 of file atom_electronic_structure.f90.
