#include <SCF_restricted.h>
Inheritance diagram for SCF_restricted:
SCF_restricted::SCF_restricted | ( | const Molecule & | molecule_, | |
const Molecule & | extraCharges_, | |||
const BasisInfoStruct & | basisInfo_, | |||
const BasisInfoStruct & | basisInfoDensFit_, | |||
const IntegralInfo & | integralInfo_, | |||
const char * | guessDmatFileNamePtr, | |||
const JK::Params & | J_K_paramsPtr, | |||
const Dft::GridParams & | gridParams_, | |||
const SCF::Options & | scfopts, | |||
const SCF::MatOptions & | matOpts, | |||
ergo_real | threshold_integrals_1el_input | |||
) |
SCF_restricted::~SCF_restricted | ( | ) |
void SCF_restricted::add_random_disturbance_to_starting_guess | ( | ) | [private, virtual] |
Implements SCF_general.
void SCF_restricted::add_to_DIIS_list | ( | ) | [private, virtual] |
Implements SCF_general.
void SCF_restricted::calculate_energy | ( | ) | [private, virtual] |
Implements SCF_general.
void SCF_restricted::check_params | ( | ) | [private, virtual] |
Implements SCF_general.
void SCF_restricted::clear_diis_list | ( | ) | [private, virtual] |
Implements SCF_general.
void SCF_restricted::clear_error_matrices | ( | ) | [private, virtual] |
Implements SCF_general.
void SCF_restricted::combine_old_fock_matrices | ( | ergo_real | stepLength | ) | [private, virtual] |
Implements SCF_general.
void SCF_restricted::compute_dipole_moment | ( | ) | [private, virtual] |
Implements SCF_general.
void SCF_restricted::create_gabedit_file | ( | ) | const [private, virtual] |
Implements SCF_general.
void SCF_restricted::create_homo_eigvec_file | ( | ) | const [private, virtual] |
Implements SCF_general.
void SCF_restricted::create_lumo_eigvec_file | ( | ) | const [private, virtual] |
Implements SCF_general.
void SCF_restricted::create_mtx_files_D | ( | int const | scfIter | ) | [private, virtual] |
Implements SCF_general.
void SCF_restricted::create_mtx_files_F | ( | int const | scfIter | ) | [private, virtual] |
Implements SCF_general.
void SCF_restricted::disturb_dens_matrix | ( | ergo_real | subspaceError | ) | [private, virtual] |
Implements SCF_general.
void SCF_restricted::disturb_dens_matrix_exact | ( | ergo_real | subspaceError | ) | [private, virtual] |
Implements SCF_general.
void SCF_restricted::disturb_dens_matrix_exact_try | ( | const symmMatrix & | randomMatrix, | |
const symmMatrix & | orgDensMatrix, | |||
ergo_real | disturbanceFactor, | |||
ergo_real & | resultSinTheta, | |||
symmMatrix & | resultDensMatrix | |||
) | [private] |
void SCF_restricted::disturb_fock_matrix | ( | ergo_real | subspaceError | ) | [private, virtual] |
Implements SCF_general.
void SCF_restricted::do_electron_dynamics | ( | ) | [private, virtual] |
Implements SCF_general.
void SCF_restricted::do_mulliken_pop_stuff | ( | ) | [private, virtual] |
Implements SCF_general.
void SCF_restricted::do_spin_flip | ( | int | atomCount | ) | [private, virtual] |
Implements SCF_general.
void SCF_restricted::get_2e_part_and_energy | ( | ) | [private, virtual] |
Implements SCF_general.
void SCF_restricted::get_error_measure | ( | ) | [private, virtual] |
Implements SCF_general.
void SCF_restricted::get_FDSminusSDF | ( | ) | [private, virtual] |
Implements SCF_general.
void SCF_restricted::get_new_density_matrix | ( | ) | [private, virtual] |
Implements SCF_general.
void SCF_restricted::get_non_ort_err_mat_normalized_in_ort_basis | ( | symmMatrix & | randomMatrix, | |
int | transform_with_S_also | |||
) | [private] |
void SCF_restricted::get_starting_guess_density | ( | ) | [private, virtual] |
Implements SCF_general.
void SCF_restricted::initialize_homo_lumo_limits | ( | ) | [private, virtual] |
Implements SCF_general.
void SCF_restricted::initialize_matrices | ( | ) | [private, virtual] |
Implements SCF_general.
void SCF_restricted::output_csr_matrices_for_gao | ( | ) | [private, virtual] |
Implements SCF_general.
void SCF_restricted::output_density_images | ( | ) | [private, virtual] |
Implements SCF_general.
void SCF_restricted::output_sparsity_S_F_D | ( | SCF_statistics & | stats | ) | [private, virtual] |
Implements SCF_general.
void SCF_restricted::report_density_difference | ( | ) | [private, virtual] |
Implements SCF_general.
void SCF_restricted::report_final_results | ( | ) | [private, virtual] |
Implements SCF_general.
void SCF_restricted::save_current_fock_as_fprev | ( | ) | [private, virtual] |
Implements SCF_general.
void SCF_restricted::save_density_as_prevdens | ( | ) | [private, virtual] |
Implements SCF_general.
void SCF_restricted::save_final_potential | ( | ) | [private, virtual] |
Implements SCF_general.
void SCF_restricted::save_full_matrices_for_matlab | ( | ) | [private, virtual] |
Implements SCF_general.
void SCF_restricted::transform_with_invChol | ( | symmMatrix & | A | ) | [private] |
Transform matrix A to invCholT*A*invChol.
void SCF_restricted::transform_with_S | ( | symmMatrix & | A | ) | [private] |
Transform matrix A to S*A*S.
void SCF_restricted::update_best_fock_so_far | ( | ) | [private, virtual] |
Implements SCF_general.
void SCF_restricted::update_subspace_diff | ( | ) | [private, virtual] |
Implements SCF_general.
void SCF_restricted::use_diis_to_get_new_fock_matrix | ( | ) | [private, virtual] |
Implements SCF_general.
void SCF_restricted::write_density_to_file | ( | ) | [private, virtual] |
Implements SCF_general.
void SCF_restricted::write_diag_dens_to_file | ( | ) | [private, virtual] |
Implements SCF_general.
void SCF_restricted::write_matrices_to_file | ( | ) | [private, virtual] |
Implements SCF_general.
symmMatrix SCF_restricted::densityMatrix [private] |
symmMatrix SCF_restricted::Dprev [private] |
generalVector SCF_restricted::eigVecHOMO [private] |
generalVector SCF_restricted::eigVecLUMO [private] |
normalMatrix SCF_restricted::ErrorMatrix [private] |
symmMatrix SCF_restricted::F_ort_prev [private] |
symmMatrix SCF_restricted::FockMatrix [private] |
symmMatrix SCF_restricted::Fprev [private] |
symmMatrix SCF_restricted::Fxc_matrix [private] |
symmMatrix SCF_restricted::J_matrix [private] |
symmMatrix SCF_restricted::K_matrix [private] |