SCF_unrestricted Member List

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

add_random_disturbance_to_starting_guess()	SCF_unrestricted	privatevirtual
add_to_DIIS_list()	SCF_unrestricted	privatevirtual
alpha_beta_diff	SCF_unrestricted	private
basisInfo	SCF_general	protected
bestFockMatrixSoFar2_alpha	SCF_unrestricted	private
bestFockMatrixSoFar2_beta	SCF_unrestricted	private
bestFockMatrixSoFar_alpha	SCF_unrestricted	private
bestFockMatrixSoFar_beta	SCF_unrestricted	private
calculate_energy()	SCF_unrestricted	privatevirtual
CAM_params	SCF_general	protected
check_params()	SCF_unrestricted	privatevirtual
clear_diis_list()	SCF_unrestricted	privatevirtual
clear_error_matrices()	SCF_unrestricted	privatevirtual
combine_old_fock_matrices(ergo_real stepLength)	SCF_unrestricted	privatevirtual
compute_dipole_moment()	SCF_unrestricted	privatevirtual
compute_gradient_fixeddens()	SCF_unrestricted	privatevirtual
create_eigenvalues_files() const	SCF_unrestricted	private
create_eigenvectors_files() const	SCF_unrestricted	privatevirtual
create_eigvec_file(const generalVector &eigVec_alpha, const generalVector &eigVec_beta, const char *vector_name, const char *filename_id) const	SCF_unrestricted	private
create_gabedit_file() const	SCF_unrestricted	privatevirtual
create_mtx_files_D(int const scfIter)	SCF_unrestricted	privatevirtual
create_mtx_files_F(int const scfIter)	SCF_unrestricted	privatevirtual
curr_cycle_stats	SCF_general	protected
curr_subspace_diff	SCF_general	protected
D_ort_prev_alpha	SCF_unrestricted	private
D_ort_prev_beta	SCF_unrestricted	private
DensFromFock	SCF_general	protected
densityMatrix_alpha	SCF_unrestricted	private
densityMatrix_beta	SCF_unrestricted	private
DIIS	SCF_general	protected
disturb_dens_matrix(ergo_real subspaceError)	SCF_unrestricted	privatevirtual
disturb_dens_matrix_exact(ergo_real subspaceError)	SCF_unrestricted	privatevirtual
disturb_fock_matrix(ergo_real subspaceError)	SCF_unrestricted	privatevirtual
do_mulliken_pop_stuff()	SCF_unrestricted	privatevirtual
do_SCF_iterations()	SCF_general
do_spin_flip(int atomCount)	SCF_unrestricted	privatevirtual
Dprev_alpha	SCF_unrestricted	private
Dprev_beta	SCF_unrestricted	private
eigValOCC_alpha	SCF_unrestricted	private
eigValOCC_beta	SCF_unrestricted	private
eigValUNOCC_alpha	SCF_unrestricted	private
eigValUNOCC_beta	SCF_unrestricted	private
eigVecOCC_alpha	SCF_unrestricted	private
eigVecOCC_beta	SCF_unrestricted	private
eigVecUNOCC_alpha	SCF_unrestricted	private
eigVecUNOCC_beta	SCF_unrestricted	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_alpha	SCF_unrestricted	private
ErrorMatrix_beta	SCF_unrestricted	private
errorMeasure	SCF_general	protected
extraCharges	SCF_general	protected
F_ort_prev_alpha	SCF_unrestricted	private
F_ort_prev_beta	SCF_unrestricted	private
FockMatrix_alpha	SCF_unrestricted	private
FockMatrix_beta	SCF_unrestricted	private
Fprev_alpha	SCF_unrestricted	private
Fprev_beta	SCF_unrestricted	private
G_alpha	SCF_unrestricted	private
G_beta	SCF_unrestricted	private
get_2e_part_and_energy()	SCF_unrestricted	privatevirtual
get_energy(ergo_real &E, ergo_real &E_nuclear)	SCF_general
get_error_measure()	SCF_unrestricted	privatevirtual
get_FDSminusSDF()	SCF_unrestricted	privatevirtual
get_Fock_matrices(symmMatrix &FockMatrix_a, symmMatrix &FockMatrix_b)	SCF_unrestricted
get_H_core_matrix(symmMatrix &H_core)	SCF_general
get_invCholFactor_matrix(triangMatrix &invCholFactor_)	SCF_general
get_new_density_matrix()	SCF_unrestricted	privatevirtual
get_no_of_electrons(int &noOfElectrons_a, int &noOfElectrons_b)	SCF_unrestricted
get_overlap_matrix(symmMatrix &S)	SCF_general
get_S2(ergo_real &S2_exact, ergo_real &S2)	SCF_unrestricted	private
get_starting_guess_density()	SCF_unrestricted	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_alpha	SCF_unrestricted	private
homoInterval_F_ort_prev_beta	SCF_unrestricted	private
homoInterval_Fprev_alpha	SCF_unrestricted	private
homoInterval_Fprev_beta	SCF_unrestricted	private
initialize_homo_lumo_limits()	SCF_unrestricted	privatevirtual
initialize_matrices()	SCF_unrestricted	privatevirtual
integralInfo	SCF_general	protected
invCholFactor	SCF_general	protected
invCholFactor_euclnorm	SCF_general	protected
J_K_params	SCF_general	protected
lumoInterval_F_ort_prev_alpha	SCF_unrestricted	private
lumoInterval_F_ort_prev_beta	SCF_unrestricted	private
lumoInterval_Fprev_alpha	SCF_unrestricted	private
lumoInterval_Fprev_beta	SCF_unrestricted	private
matOpts	SCF_general	protected
molecule	SCF_general	protected
noOfElectrons	SCF_general	protected
noOfElectrons_alpha	SCF_unrestricted	private
noOfElectrons_beta	SCF_unrestricted	private
nuclearEnergy	SCF_general	protected
output_density_images()	SCF_unrestricted	privatevirtual
output_density_images_orbital(generalVector &eigVec, const std::string &filename_id)	SCF_unrestricted	private
output_expected_values_pos_operator()	SCF_unrestricted	privatevirtual
output_sparsity_S_F_D(SCF_statistics &stats)	SCF_unrestricted	privatevirtual
report_density_difference()	SCF_unrestricted	privatevirtual
report_final_results()	SCF_unrestricted	privatevirtual
S_symm	SCF_general	protected
save_current_fock_as_fprev()	SCF_unrestricted	privatevirtual
save_density_as_prevdens()	SCF_unrestricted	privatevirtual
save_final_potential()	SCF_unrestricted	privatevirtual
save_full_matrices_for_matlab()	SCF_unrestricted	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_step	SCF_general	protected
SCF_unrestricted(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, int alpha_beta_diff_input)	SCF_unrestricted
scfopts	SCF_general	protected
threshold_integrals_1el	SCF_general	protected
update_best_fock_so_far()	SCF_unrestricted	privatevirtual
update_subspace_diff()	SCF_unrestricted	privatevirtual
use_diis_to_get_new_fock_matrix()	SCF_unrestricted	privatevirtual
write_density_to_file()	SCF_unrestricted	privatevirtual
write_diag_dens_to_file()	SCF_unrestricted	privatevirtual
write_matrices_to_file()	SCF_unrestricted	privatevirtual
~SCF_general()	SCF_general	protectedvirtual
~SCF_unrestricted()	SCF_unrestricted