add_random_disturbance_to_starting_guess() | SCF_restricted | privatevirtual |
add_to_DIIS_list() | SCF_restricted | privatevirtual |
basisInfo | SCF_general | protected |
bestFockMatrixSoFar | SCF_restricted | private |
bestFockMatrixSoFar2 | SCF_restricted | private |
calculate_energy() | SCF_restricted | privatevirtual |
CAM_params | SCF_general | protected |
check_params() | SCF_restricted | privatevirtual |
clear_diis_list() | SCF_restricted | privatevirtual |
clear_error_matrices() | SCF_restricted | privatevirtual |
combine_old_fock_matrices(ergo_real stepLength) | SCF_restricted | privatevirtual |
compute_dipole_moment() | SCF_restricted | privatevirtual |
compute_gradient_fixeddens() | SCF_restricted | privatevirtual |
create_eigenvectors_files() const | SCF_restricted | privatevirtual |
create_eigvec_file(const generalVector &eigVec, const char *vector_name, const char *filename_id) const | SCF_restricted | private |
create_gabedit_file() const | SCF_restricted | privatevirtual |
create_gabedit_file_2() const | SCF_restricted | private |
create_homo_eigvec_file() const | SCF_restricted | private |
create_lumo_eigvec_file() const | SCF_restricted | private |
create_mtx_files_D(int const scfIter) | SCF_restricted | privatevirtual |
create_mtx_files_F(int const scfIter) | SCF_restricted | privatevirtual |
curr_cycle_stats | SCF_general | protected |
curr_subspace_diff | SCF_general | protected |
D_ort_prev | SCF_restricted | private |
DensFromFock | SCF_general | protected |
densityMatrix | SCF_restricted | private |
densityMatrix_core | SCF_restricted | private |
DIIS | SCF_general | protected |
disturb_dens_matrix(ergo_real subspaceError) | SCF_restricted | privatevirtual |
disturb_dens_matrix_exact(ergo_real subspaceError) | SCF_restricted | privatevirtual |
disturb_dens_matrix_exact_try(const symmMatrix &randomMatrix, const symmMatrix &orgDensMatrix, ergo_real disturbanceFactor, ergo_real &resultSinTheta, symmMatrix &resultDensMatrix) | SCF_restricted | private |
disturb_fock_matrix(ergo_real subspaceError) | SCF_restricted | privatevirtual |
do_mulliken_pop_stuff() | SCF_restricted | privatevirtual |
do_SCF_iterations() | SCF_general | |
do_spin_flip(int atomCount) | SCF_restricted | privatevirtual |
Dprev | SCF_restricted | private |
eigVecHOMO | SCF_restricted | private |
eigVecLUMO | SCF_restricted | private |
electronicEntropyTerm | SCF_general | protected |
energy | SCF_general | protected |
energy_2el | SCF_general | protected |
energy_2el_core | SCF_general | protected |
energy_2el_valence | SCF_general | protected |
energy_of_valence | SCF_general | protected |
energy_reference | SCF_general | protected |
ErrorMatrix | SCF_restricted | private |
errorMeasure | SCF_general | protected |
extraCharges | SCF_general | protected |
F_ort_prev | SCF_restricted | private |
FockMatrix | SCF_restricted | private |
Fprev | SCF_restricted | private |
Fxc_matrix | SCF_restricted | private |
get_2e_part_and_energy() | SCF_restricted | privatevirtual |
get_density_matrix(symmMatrix &densityMatrix_) | SCF_restricted | |
get_energy(ergo_real &E, ergo_real &E_nuclear) | SCF_general | |
get_error_measure() | SCF_restricted | privatevirtual |
get_expected_values_pos_operator(generalVector &eigVec, const char *vector_name) | SCF_restricted | private |
get_FDSminusSDF() | SCF_restricted | privatevirtual |
get_Fock_matrix(symmMatrix &FockMatrix_) | SCF_restricted | |
get_H_core_matrix(symmMatrix &H_core) | SCF_general | |
get_invCholFactor_matrix(triangMatrix &invCholFactor_) | SCF_general | |
get_new_density_matrix() | SCF_restricted | privatevirtual |
get_non_ort_err_mat_normalized_in_ort_basis(symmMatrix &randomMatrix, int transform_with_S_also) | SCF_restricted | private |
get_overlap_matrix(symmMatrix &S) | SCF_general | |
get_starting_guess_density() | SCF_restricted | privatevirtual |
GetEuclideanNormOfMatrix(const symmMatrix &A) | SCF_general | protected |
gridParams | SCF_general | protected |
guessDmatFileName | SCF_general | protected |
H_core_Matrix | SCF_general | protected |
homoInterval_F_ort_prev | SCF_restricted | private |
homoInterval_Fprev | SCF_restricted | private |
initialize_homo_lumo_limits() | SCF_restricted | privatevirtual |
initialize_matrices() | SCF_restricted | privatevirtual |
integralInfo | SCF_general | protected |
invCholFactor | SCF_general | protected |
invCholFactor_euclnorm | SCF_general | protected |
J_K_params | SCF_general | protected |
J_matrix | SCF_restricted | private |
K_matrix | SCF_restricted | private |
lumoInterval_F_ort_prev | SCF_restricted | private |
lumoInterval_Fprev | SCF_restricted | private |
matOpts | SCF_general | protected |
molecule | SCF_general | protected |
noOfElectrons | SCF_general | protected |
nuclearEnergy | SCF_general | protected |
output_density_images() | SCF_restricted | privatevirtual |
output_density_images_orbital(generalVector &eigVec, const std::string &filename_id) | SCF_restricted | private |
output_expected_values_pos_operator() | SCF_restricted | privatevirtual |
output_sparsity_S_F_D(SCF_statistics &stats) | SCF_restricted | privatevirtual |
report_density_difference() | SCF_restricted | privatevirtual |
report_final_results() | SCF_restricted | privatevirtual |
S_symm | SCF_general | protected |
save_current_fock_as_fprev() | SCF_restricted | privatevirtual |
save_density_as_prevdens() | SCF_restricted | privatevirtual |
save_final_potential() | SCF_restricted | privatevirtual |
save_full_matrices_for_matlab() | SCF_restricted | privatevirtual |
SCF_general(const Molecule &molecule_, const Molecule &extraCharges_, const BasisInfoStruct &basisInfo_, 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) | SCF_general | protected |
SCF_restricted(const Molecule &molecule_, const Molecule &extraCharges_, const BasisInfoStruct &basisInfo_, 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_step | SCF_general | protected |
scfopts | SCF_general | protected |
threshold_integrals_1el | SCF_general | protected |
transform_with_invChol(symmMatrix &A) | SCF_restricted | private |
transform_with_S(symmMatrix &A) | SCF_restricted | private |
twoel_matrix_core | SCF_restricted | private |
update_best_fock_so_far() | SCF_restricted | privatevirtual |
update_subspace_diff() | SCF_restricted | privatevirtual |
use_diis_to_get_new_fock_matrix() | SCF_restricted | privatevirtual |
write_density_to_file() | SCF_restricted | privatevirtual |
write_diag_dens_to_file() | SCF_restricted | privatevirtual |
write_matrices_to_file() | SCF_restricted | privatevirtual |
~SCF_general() | SCF_general | protectedvirtual |
~SCF_restricted() | SCF_restricted | |