SCF_general Member List

This is the complete list of members for SCF_general, including all inherited members.
add_random_disturbance_to_starting_guess()=0SCF_general [protected, pure virtual]
add_to_DIIS_list()=0SCF_general [protected, pure virtual]
basisInfoSCF_general [protected]
basisInfoDensFitSCF_general [protected]
calculate_energy()=0SCF_general [protected, pure virtual]
CAM_paramsSCF_general [protected]
check_params()=0SCF_general [protected, pure virtual]
clear_diis_list()=0SCF_general [protected, pure virtual]
clear_error_matrices()=0SCF_general [protected, pure virtual]
combine_old_fock_matrices(ergo_real stepLength)=0SCF_general [protected, pure virtual]
compute_dipole_moment()=0SCF_general [protected, pure virtual]
create_gabedit_file() const =0SCF_general [protected, pure virtual]
create_homo_eigvec_file() const =0SCF_general [protected, pure virtual]
create_lumo_eigvec_file() const =0SCF_general [protected, pure virtual]
create_mtx_files_D(int const scfIter)=0SCF_general [protected, pure virtual]
create_mtx_files_F(int const scfIter)=0SCF_general [protected, pure virtual]
curr_cycle_statsSCF_general [protected]
curr_subspace_diffSCF_general [protected]
densfit_dataSCF_general [protected]
DIISSCF_general [protected]
disturb_dens_matrix(ergo_real subspaceError)=0SCF_general [protected, pure virtual]
disturb_dens_matrix_exact(ergo_real subspaceError)=0SCF_general [protected, pure virtual]
disturb_fock_matrix(ergo_real subspaceError)=0SCF_general [protected, pure virtual]
do_electron_dynamics()=0SCF_general [protected, pure virtual]
do_mulliken_pop_stuff()=0SCF_general [protected, pure virtual]
do_SCF_iterations()SCF_general
do_spin_flip(int atomCount)=0SCF_general [protected, pure virtual]
energySCF_general [protected]
energy_2elSCF_general [protected]
errorMeasureSCF_general [protected]
extraChargesSCF_general [protected]
get_2e_part_and_energy()=0SCF_general [protected, pure virtual]
get_energy(ergo_real &E, ergo_real &E_nuclear)SCF_general
get_error_measure()=0SCF_general [protected, pure virtual]
get_FDSminusSDF()=0SCF_general [protected, pure virtual]
get_H_core_matrix(symmMatrix &H_core)SCF_general
get_new_density_matrix()=0SCF_general [protected, pure virtual]
get_overlap_matrix(symmMatrix &S)SCF_general
get_starting_guess_density()=0SCF_general [protected, pure virtual]
GetEuclideanNormOfMatrix(const symmMatrix &A)SCF_general [protected]
gridParamsSCF_general [protected]
guessDmatFileNameSCF_general [protected]
H_core_MatrixSCF_general [protected]
initialize_homo_lumo_limits()=0SCF_general [protected, pure virtual]
initialize_matrices()=0SCF_general [protected, pure virtual]
integralInfoSCF_general [protected]
invCholFactorSCF_general [protected]
invCholFactor_euclnormSCF_general [protected]
J_K_paramsSCF_general [protected]
matOptsSCF_general [protected]
moleculeSCF_general [protected]
noOfElectronsSCF_general [protected]
nuclearEnergySCF_general [protected]
output_csr_matrices_for_gao()=0SCF_general [protected, pure virtual]
output_density_images()=0SCF_general [protected, pure virtual]
output_sparsity_S_F_D(SCF_statistics &stats)=0SCF_general [protected, pure virtual]
report_density_difference()=0SCF_general [protected, pure virtual]
report_final_results()=0SCF_general [protected, pure virtual]
S_symmSCF_general [protected]
save_current_fock_as_fprev()=0SCF_general [protected, pure virtual]
save_density_as_prevdens()=0SCF_general [protected, pure virtual]
save_final_potential()=0SCF_general [protected, pure virtual]
save_full_matrices_for_matlab()=0SCF_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]
scfoptsSCF_general [protected]
threshold_integrals_1elSCF_general [protected]
update_best_fock_so_far()=0SCF_general [protected, pure virtual]
update_subspace_diff()=0SCF_general [protected, pure virtual]
use_diis_to_get_new_fock_matrix()=0SCF_general [protected, pure virtual]
write_density_to_file()=0SCF_general [protected, pure virtual]
write_diag_dens_to_file()=0SCF_general [protected, pure virtual]
write_matrices_to_file()=0SCF_general [protected, pure virtual]
~SCF_general()SCF_general [protected, virtual]

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