#include <SCF_unrestricted.h>
Inheritance diagram for SCF_unrestricted:
SCF_unrestricted::SCF_unrestricted | ( | const Molecule & | molecule_, | |
const Molecule & | extraCharges_, | |||
const BasisInfoStruct & | basisInfo_, | |||
const BasisInfoStruct & | basisInfoDensFit_, | |||
const IntegralInfo & | integralInfo_, | |||
const char * | guessDmatFileName_, | |||
const JK::Params & | J_K_params_, | |||
const Dft::GridParams & | gridParams_, | |||
const SCF::Options & | scfopts, | |||
const SCF::MatOptions & | matOpts, | |||
ergo_real | threshold_integrals_1el_input, | |||
int | alpha_beta_diff_input | |||
) |
SCF_unrestricted::~SCF_unrestricted | ( | ) |
void SCF_unrestricted::add_random_disturbance_to_starting_guess | ( | ) | [private, virtual] |
Implements SCF_general.
void SCF_unrestricted::add_to_DIIS_list | ( | ) | [private, virtual] |
Implements SCF_general.
void SCF_unrestricted::calculate_energy | ( | ) | [private, virtual] |
Implements SCF_general.
void SCF_unrestricted::check_params | ( | ) | [private, virtual] |
Implements SCF_general.
void SCF_unrestricted::clear_diis_list | ( | ) | [private, virtual] |
Implements SCF_general.
void SCF_unrestricted::clear_error_matrices | ( | ) | [private, virtual] |
Implements SCF_general.
void SCF_unrestricted::combine_old_fock_matrices | ( | ergo_real | stepLength | ) | [private, virtual] |
Implements SCF_general.
void SCF_unrestricted::compute_dipole_moment | ( | ) | [private, virtual] |
Implements SCF_general.
void SCF_unrestricted::create_gabedit_file | ( | ) | const [private, virtual] |
Implements SCF_general.
void SCF_unrestricted::create_homo_eigvec_file | ( | ) | const [private, virtual] |
Implements SCF_general.
void SCF_unrestricted::create_lumo_eigvec_file | ( | ) | const [private, virtual] |
Implements SCF_general.
void SCF_unrestricted::create_mtx_files_D | ( | int const | scfIter | ) | [private, virtual] |
Implements SCF_general.
void SCF_unrestricted::create_mtx_files_F | ( | int const | scfIter | ) | [private, virtual] |
Implements SCF_general.
void SCF_unrestricted::disturb_dens_matrix | ( | ergo_real | subspaceError | ) | [private, virtual] |
Implements SCF_general.
void SCF_unrestricted::disturb_dens_matrix_exact | ( | ergo_real | subspaceError | ) | [private, virtual] |
Implements SCF_general.
void SCF_unrestricted::disturb_fock_matrix | ( | ergo_real | subspaceError | ) | [private, virtual] |
Implements SCF_general.
void SCF_unrestricted::do_electron_dynamics | ( | ) | [private, virtual] |
Implements SCF_general.
void SCF_unrestricted::do_mulliken_pop_stuff | ( | ) | [private, virtual] |
Implements SCF_general.
void SCF_unrestricted::do_spin_flip | ( | int | atomCount | ) | [private, virtual] |
Implements SCF_general.
void SCF_unrestricted::get_2e_part_and_energy | ( | ) | [private, virtual] |
Implements SCF_general.
void SCF_unrestricted::get_error_measure | ( | ) | [private, virtual] |
Implements SCF_general.
void SCF_unrestricted::get_FDSminusSDF | ( | ) | [private, virtual] |
Implements SCF_general.
void SCF_unrestricted::get_Fock_matrices | ( | symmMatrix & | FockMatrix_a, | |
symmMatrix & | FockMatrix_b | |||
) |
void SCF_unrestricted::get_new_density_matrix | ( | ) | [private, virtual] |
Implements SCF_general.
void SCF_unrestricted::get_no_of_electrons | ( | int & | noOfElectrons_a, | |
int & | noOfElectrons_b | |||
) |
void SCF_unrestricted::get_starting_guess_density | ( | ) | [private, virtual] |
Implements SCF_general.
void SCF_unrestricted::initialize_homo_lumo_limits | ( | ) | [private, virtual] |
Implements SCF_general.
void SCF_unrestricted::initialize_matrices | ( | ) | [private, virtual] |
Implements SCF_general.
void SCF_unrestricted::output_csr_matrices_for_gao | ( | ) | [private, virtual] |
Implements SCF_general.
void SCF_unrestricted::output_density_images | ( | ) | [private, virtual] |
Implements SCF_general.
void SCF_unrestricted::output_sparsity_S_F_D | ( | SCF_statistics & | stats | ) | [private, virtual] |
Implements SCF_general.
void SCF_unrestricted::report_density_difference | ( | ) | [private, virtual] |
Implements SCF_general.
void SCF_unrestricted::report_final_results | ( | ) | [private, virtual] |
Implements SCF_general.
void SCF_unrestricted::save_current_fock_as_fprev | ( | ) | [private, virtual] |
Implements SCF_general.
void SCF_unrestricted::save_density_as_prevdens | ( | ) | [private, virtual] |
Implements SCF_general.
void SCF_unrestricted::save_final_potential | ( | ) | [private, virtual] |
Implements SCF_general.
void SCF_unrestricted::save_full_matrices_for_matlab | ( | ) | [private, virtual] |
Implements SCF_general.
void SCF_unrestricted::update_best_fock_so_far | ( | ) | [private, virtual] |
Implements SCF_general.
void SCF_unrestricted::update_subspace_diff | ( | ) | [private, virtual] |
Implements SCF_general.
void SCF_unrestricted::use_diis_to_get_new_fock_matrix | ( | ) | [private, virtual] |
Implements SCF_general.
void SCF_unrestricted::write_density_to_file | ( | ) | [private, virtual] |
Implements SCF_general.
void SCF_unrestricted::write_diag_dens_to_file | ( | ) | [private, virtual] |
Implements SCF_general.
void SCF_unrestricted::write_matrices_to_file | ( | ) | [private, virtual] |
Implements SCF_general.
int SCF_unrestricted::alpha_beta_diff [private] |
symmMatrix SCF_unrestricted::Dprev_alpha [private] |
symmMatrix SCF_unrestricted::Dprev_beta [private] |
symmMatrix SCF_unrestricted::F_ort_prev_alpha [private] |
symmMatrix SCF_unrestricted::F_ort_prev_beta [private] |
symmMatrix SCF_unrestricted::FockMatrix_alpha [private] |
symmMatrix SCF_unrestricted::FockMatrix_beta [private] |
symmMatrix SCF_unrestricted::Fprev_alpha [private] |
symmMatrix SCF_unrestricted::Fprev_beta [private] |
symmMatrix SCF_unrestricted::G_alpha [private] |
symmMatrix SCF_unrestricted::G_beta [private] |
int SCF_unrestricted::noOfElectrons_alpha [private] |
int SCF_unrestricted::noOfElectrons_beta [private] |