, including all inherited members.
add_random_disturbance_to_starting_guess()=0 | SCF_general | [protected, pure virtual] |
add_to_DIIS_list()=0 | SCF_general | [protected, pure virtual] |
basisInfo | SCF_general | [protected] |
basisInfoDensFit | SCF_general | [protected] |
calculate_energy()=0 | SCF_general | [protected, pure virtual] |
CAM_params | SCF_general | [protected] |
check_params()=0 | SCF_general | [protected, pure virtual] |
clear_diis_list()=0 | SCF_general | [protected, pure virtual] |
clear_error_matrices()=0 | SCF_general | [protected, pure virtual] |
combine_old_fock_matrices(ergo_real stepLength)=0 | SCF_general | [protected, pure virtual] |
compute_dipole_moment()=0 | SCF_general | [protected, pure virtual] |
create_gabedit_file() const =0 | SCF_general | [protected, pure virtual] |
create_homo_eigvec_file() const =0 | SCF_general | [protected, pure virtual] |
create_lumo_eigvec_file() const =0 | SCF_general | [protected, pure virtual] |
create_mtx_files_D(int const scfIter)=0 | SCF_general | [protected, pure virtual] |
create_mtx_files_F(int const scfIter)=0 | SCF_general | [protected, pure virtual] |
curr_cycle_stats | SCF_general | [protected] |
curr_subspace_diff | SCF_general | [protected] |
densfit_data | SCF_general | [protected] |
DIIS | SCF_general | [protected] |
disturb_dens_matrix(ergo_real subspaceError)=0 | SCF_general | [protected, pure virtual] |
disturb_dens_matrix_exact(ergo_real subspaceError)=0 | SCF_general | [protected, pure virtual] |
disturb_fock_matrix(ergo_real subspaceError)=0 | SCF_general | [protected, pure virtual] |
do_electron_dynamics()=0 | SCF_general | [protected, pure virtual] |
do_mulliken_pop_stuff()=0 | SCF_general | [protected, pure virtual] |
do_SCF_iterations() | SCF_general | |
do_spin_flip(int atomCount)=0 | SCF_general | [protected, pure virtual] |
energy | SCF_general | [protected] |
energy_2el | SCF_general | [protected] |
errorMeasure | SCF_general | [protected] |
extraCharges | SCF_general | [protected] |
get_2e_part_and_energy()=0 | SCF_general | [protected, pure virtual] |
get_energy(ergo_real &E, ergo_real &E_nuclear) | SCF_general | |
get_error_measure()=0 | SCF_general | [protected, pure virtual] |
get_FDSminusSDF()=0 | SCF_general | [protected, pure virtual] |
get_H_core_matrix(symmMatrix &H_core) | SCF_general | |
get_new_density_matrix()=0 | SCF_general | [protected, pure virtual] |
get_overlap_matrix(symmMatrix &S) | SCF_general | |
get_starting_guess_density()=0 | SCF_general | [protected, pure virtual] |
GetEuclideanNormOfMatrix(const symmMatrix &A) | SCF_general | [protected] |
gridParams | SCF_general | [protected] |
guessDmatFileName | SCF_general | [protected] |
H_core_Matrix | SCF_general | [protected] |
initialize_homo_lumo_limits()=0 | SCF_general | [protected, pure virtual] |
initialize_matrices()=0 | SCF_general | [protected, pure virtual] |
integralInfo | SCF_general | [protected] |
invCholFactor | SCF_general | [protected] |
invCholFactor_euclnorm | SCF_general | [protected] |
J_K_params | SCF_general | [protected] |
matOpts | SCF_general | [protected] |
molecule | SCF_general | [protected] |
noOfElectrons | SCF_general | [protected] |
nuclearEnergy | SCF_general | [protected] |
output_csr_matrices_for_gao()=0 | SCF_general | [protected, pure virtual] |
output_density_images()=0 | SCF_general | [protected, pure virtual] |
output_sparsity_S_F_D(SCF_statistics &stats)=0 | SCF_general | [protected, pure virtual] |
report_density_difference()=0 | SCF_general | [protected, pure virtual] |
report_final_results()=0 | SCF_general | [protected, pure virtual] |
S_symm | SCF_general | [protected] |
save_current_fock_as_fprev()=0 | SCF_general | [protected, pure virtual] |
save_density_as_prevdens()=0 | SCF_general | [protected, pure virtual] |
save_final_potential()=0 | SCF_general | [protected, pure virtual] |
save_full_matrices_for_matlab()=0 | SCF_general | [protected, pure virtual] |
SCF_general(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) | SCF_general | [protected] |
scfopts | SCF_general | [protected] |
threshold_integrals_1el | SCF_general | [protected] |
update_best_fock_so_far()=0 | SCF_general | [protected, pure virtual] |
update_subspace_diff()=0 | SCF_general | [protected, pure virtual] |
use_diis_to_get_new_fock_matrix()=0 | SCF_general | [protected, pure virtual] |
write_density_to_file()=0 | SCF_general | [protected, pure virtual] |
write_diag_dens_to_file()=0 | SCF_general | [protected, pure virtual] |
write_matrices_to_file()=0 | SCF_general | [protected, pure virtual] |
~SCF_general() | SCF_general | [protected, virtual] |