ergo
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_generalprotectedpure virtual
add_to_DIIS_list()=0SCF_generalprotectedpure virtual
basisInfoSCF_generalprotected
calculate_energy()=0SCF_generalprotectedpure virtual
CAM_paramsSCF_generalprotected
check_params()=0SCF_generalprotectedpure virtual
clear_diis_list()=0SCF_generalprotectedpure virtual
clear_error_matrices()=0SCF_generalprotectedpure virtual
combine_old_fock_matrices(ergo_real stepLength)=0SCF_generalprotectedpure virtual
compute_dipole_moment()=0SCF_generalprotectedpure virtual
compute_gradient_fixeddens()=0SCF_generalprotectedpure virtual
create_eigenvectors_files() const =0SCF_generalprotectedpure virtual
create_gabedit_file() const =0SCF_generalprotectedpure virtual
create_mtx_files_D(int const scfIter)=0SCF_generalprotectedpure virtual
create_mtx_files_F(int const scfIter)=0SCF_generalprotectedpure virtual
curr_cycle_statsSCF_generalprotected
curr_subspace_diffSCF_generalprotected
DensFromFockSCF_generalprotected
DIISSCF_generalprotected
disturb_dens_matrix(ergo_real subspaceError)=0SCF_generalprotectedpure virtual
disturb_dens_matrix_exact(ergo_real subspaceError)=0SCF_generalprotectedpure virtual
disturb_fock_matrix(ergo_real subspaceError)=0SCF_generalprotectedpure virtual
do_mulliken_pop_stuff()=0SCF_generalprotectedpure virtual
do_SCF_iterations()SCF_general
do_spin_flip(int atomCount)=0SCF_generalprotectedpure virtual
electronicEntropyTermSCF_generalprotected
energySCF_generalprotected
energy_2elSCF_generalprotected
energy_2el_coreSCF_generalprotected
energy_2el_valenceSCF_generalprotected
energy_of_valenceSCF_generalprotected
energy_referenceSCF_generalprotected
errorMeasureSCF_generalprotected
extraChargesSCF_generalprotected
get_2e_part_and_energy()=0SCF_generalprotectedpure virtual
get_energy(ergo_real &E, ergo_real &E_nuclear)SCF_general
get_error_measure()=0SCF_generalprotectedpure virtual
get_FDSminusSDF()=0SCF_generalprotectedpure virtual
get_H_core_matrix(symmMatrix &H_core)SCF_general
get_invCholFactor_matrix(triangMatrix &invCholFactor_)SCF_general
get_new_density_matrix()=0SCF_generalprotectedpure virtual
get_overlap_matrix(symmMatrix &S)SCF_general
get_starting_guess_density()=0SCF_generalprotectedpure virtual
GetEuclideanNormOfMatrix(const symmMatrix &A)SCF_generalprotected
gridParamsSCF_generalprotected
guessDmatFileNameSCF_generalprotected
H_core_MatrixSCF_generalprotected
initialize_homo_lumo_limits()=0SCF_generalprotectedpure virtual
initialize_matrices()=0SCF_generalprotectedpure virtual
integralInfoSCF_generalprotected
invCholFactorSCF_generalprotected
invCholFactor_euclnormSCF_generalprotected
J_K_paramsSCF_generalprotected
matOptsSCF_generalprotected
moleculeSCF_generalprotected
noOfElectronsSCF_generalprotected
nuclearEnergySCF_generalprotected
output_density_images()=0SCF_generalprotectedpure virtual
output_expected_values_pos_operator()=0SCF_generalprotectedpure virtual
output_sparsity_S_F_D(SCF_statistics &stats)=0SCF_generalprotectedpure virtual
report_density_difference()=0SCF_generalprotectedpure virtual
report_final_results()=0SCF_generalprotectedpure virtual
S_symmSCF_generalprotected
save_current_fock_as_fprev()=0SCF_generalprotectedpure virtual
save_density_as_prevdens()=0SCF_generalprotectedpure virtual
save_final_potential()=0SCF_generalprotectedpure virtual
save_full_matrices_for_matlab()=0SCF_generalprotectedpure virtual
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_generalprotected
SCF_stepSCF_generalprotected
scfoptsSCF_generalprotected
threshold_integrals_1elSCF_generalprotected
update_best_fock_so_far()=0SCF_generalprotectedpure virtual
update_subspace_diff()=0SCF_generalprotectedpure virtual
use_diis_to_get_new_fock_matrix()=0SCF_generalprotectedpure virtual
write_density_to_file()=0SCF_generalprotectedpure virtual
write_diag_dens_to_file()=0SCF_generalprotectedpure virtual
write_matrices_to_file()=0SCF_generalprotectedpure virtual
~SCF_general()SCF_generalprotectedvirtual