ergo
SCF_restricted Member List

This is the complete list of members for SCF_restricted, including all inherited members.

add_random_disturbance_to_starting_guess()SCF_restrictedprivatevirtual
add_to_DIIS_list()SCF_restrictedprivatevirtual
basisInfoSCF_generalprotected
bestFockMatrixSoFarSCF_restrictedprivate
bestFockMatrixSoFar2SCF_restrictedprivate
calculate_energy()SCF_restrictedprivatevirtual
CAM_paramsSCF_generalprotected
check_params()SCF_restrictedprivatevirtual
clear_diis_list()SCF_restrictedprivatevirtual
clear_error_matrices()SCF_restrictedprivatevirtual
combine_old_fock_matrices(ergo_real stepLength)SCF_restrictedprivatevirtual
compute_dipole_moment()SCF_restrictedprivatevirtual
compute_gradient_fixeddens()SCF_restrictedprivatevirtual
create_eigenvectors_files() constSCF_restrictedprivatevirtual
create_eigvec_file(const generalVector &eigVec, const char *vector_name, const char *filename_id) constSCF_restrictedprivate
create_gabedit_file() constSCF_restrictedprivatevirtual
create_gabedit_file_2() constSCF_restrictedprivate
create_homo_eigvec_file() constSCF_restrictedprivate
create_lumo_eigvec_file() constSCF_restrictedprivate
create_mtx_files_D(int const scfIter)SCF_restrictedprivatevirtual
create_mtx_files_F(int const scfIter)SCF_restrictedprivatevirtual
curr_cycle_statsSCF_generalprotected
curr_subspace_diffSCF_generalprotected
D_ort_prevSCF_restrictedprivate
DensFromFockSCF_generalprotected
densityMatrixSCF_restrictedprivate
densityMatrix_coreSCF_restrictedprivate
DIISSCF_generalprotected
disturb_dens_matrix(ergo_real subspaceError)SCF_restrictedprivatevirtual
disturb_dens_matrix_exact(ergo_real subspaceError)SCF_restrictedprivatevirtual
disturb_dens_matrix_exact_try(const symmMatrix &randomMatrix, const symmMatrix &orgDensMatrix, ergo_real disturbanceFactor, ergo_real &resultSinTheta, symmMatrix &resultDensMatrix)SCF_restrictedprivate
disturb_fock_matrix(ergo_real subspaceError)SCF_restrictedprivatevirtual
do_mulliken_pop_stuff()SCF_restrictedprivatevirtual
do_SCF_iterations()SCF_general
do_spin_flip(int atomCount)SCF_restrictedprivatevirtual
DprevSCF_restrictedprivate
eigVecHOMOSCF_restrictedprivate
eigVecLUMOSCF_restrictedprivate
electronicEntropyTermSCF_generalprotected
energySCF_generalprotected
energy_2elSCF_generalprotected
energy_2el_coreSCF_generalprotected
energy_2el_valenceSCF_generalprotected
energy_of_valenceSCF_generalprotected
energy_referenceSCF_generalprotected
ErrorMatrixSCF_restrictedprivate
errorMeasureSCF_generalprotected
extraChargesSCF_generalprotected
F_ort_prevSCF_restrictedprivate
FockMatrixSCF_restrictedprivate
FprevSCF_restrictedprivate
Fxc_matrixSCF_restrictedprivate
get_2e_part_and_energy()SCF_restrictedprivatevirtual
get_density_matrix(symmMatrix &densityMatrix_)SCF_restricted
get_energy(ergo_real &E, ergo_real &E_nuclear)SCF_general
get_error_measure()SCF_restrictedprivatevirtual
get_expected_values_pos_operator(generalVector &eigVec, const char *vector_name)SCF_restrictedprivate
get_FDSminusSDF()SCF_restrictedprivatevirtual
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_restrictedprivatevirtual
get_non_ort_err_mat_normalized_in_ort_basis(symmMatrix &randomMatrix, int transform_with_S_also)SCF_restrictedprivate
get_overlap_matrix(symmMatrix &S)SCF_general
get_starting_guess_density()SCF_restrictedprivatevirtual
GetEuclideanNormOfMatrix(const symmMatrix &A)SCF_generalprotected
gridParamsSCF_generalprotected
guessDmatFileNameSCF_generalprotected
H_core_MatrixSCF_generalprotected
homoInterval_F_ort_prevSCF_restrictedprivate
homoInterval_FprevSCF_restrictedprivate
initialize_homo_lumo_limits()SCF_restrictedprivatevirtual
initialize_matrices()SCF_restrictedprivatevirtual
integralInfoSCF_generalprotected
invCholFactorSCF_generalprotected
invCholFactor_euclnormSCF_generalprotected
J_K_paramsSCF_generalprotected
J_matrixSCF_restrictedprivate
K_matrixSCF_restrictedprivate
lumoInterval_F_ort_prevSCF_restrictedprivate
lumoInterval_FprevSCF_restrictedprivate
matOptsSCF_generalprotected
moleculeSCF_generalprotected
noOfElectronsSCF_generalprotected
nuclearEnergySCF_generalprotected
output_density_images()SCF_restrictedprivatevirtual
output_density_images_orbital(generalVector &eigVec, const std::string &filename_id)SCF_restrictedprivate
output_expected_values_pos_operator()SCF_restrictedprivatevirtual
output_sparsity_S_F_D(SCF_statistics &stats)SCF_restrictedprivatevirtual
report_density_difference()SCF_restrictedprivatevirtual
report_final_results()SCF_restrictedprivatevirtual
S_symmSCF_generalprotected
save_current_fock_as_fprev()SCF_restrictedprivatevirtual
save_density_as_prevdens()SCF_restrictedprivatevirtual
save_final_potential()SCF_restrictedprivatevirtual
save_full_matrices_for_matlab()SCF_restrictedprivatevirtual
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_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_stepSCF_generalprotected
scfoptsSCF_generalprotected
threshold_integrals_1elSCF_generalprotected
transform_with_invChol(symmMatrix &A)SCF_restrictedprivate
transform_with_S(symmMatrix &A)SCF_restrictedprivate
twoel_matrix_coreSCF_restrictedprivate
update_best_fock_so_far()SCF_restrictedprivatevirtual
update_subspace_diff()SCF_restrictedprivatevirtual
use_diis_to_get_new_fock_matrix()SCF_restrictedprivatevirtual
write_density_to_file()SCF_restrictedprivatevirtual
write_diag_dens_to_file()SCF_restrictedprivatevirtual
write_matrices_to_file()SCF_restrictedprivatevirtual
~SCF_general()SCF_generalprotectedvirtual
~SCF_restricted()SCF_restricted