ergo
Purification_sp2< MatrixType > Member List

This is the complete list of members for Purification_sp2< MatrixType >, including all inherited members.

additional_iterationsPurificationGeneral< MatrixType >protected
apply_inverse_poly_vector(const int it, VectorTypeReal &bounds_from_it)Purification_sp2< MatrixType >virtual
apply_poly(const int it, real x)Purification_sp2< MatrixType >virtual
apply_poly_to_eigs(const int it, real &homo, real &lumo)Purification_sp2< MatrixType >virtual
check_eigenvectors_at_the_end()PurificationGeneral< MatrixType >protected
check_new_stopping_criterion(const int it, const real XmX2_norm_it, const real XmX2_norm_itm2, const real XmX2_trace, int &stop, real &estim_order)PurificationGeneral< MatrixType >protectedvirtual
check_standard_stopping_criterion(const real XmX2_norm, int &stop)PurificationGeneral< MatrixType >protectedvirtual
check_stopping_criterion_iterPurificationGeneral< MatrixType >protected
clear()PurificationGeneral< MatrixType >inlinevirtual
compute_derivative(const int it, real x, real &DDf)Purification_sp2< MatrixType >virtual
compute_eigenvector(MatrixType const &M, VectorType *eigVecHOMOorLUMO, int it, bool is_homo)PurificationGeneral< MatrixType >protected
compute_eigenvectors_in_each_iterationPurificationGeneral< MatrixType >protected
compute_eigenvectors_in_this_SCF_cyclePurificationGeneral< MatrixType >protected
compute_eigenvectors_without_diagonalization(int it, IterationInfo &iter_info)PurificationGeneral< MatrixType >protected
compute_eigenvectors_without_diagonalization_last_iter_proj()PurificationGeneral< MatrixType >protected
compute_eigenvectors_without_diagonalization_on_F(const MatrixType &F, int eigensolver_maxiter_for_F)PurificationGeneral< MatrixType >
compute_spectrum_bounds()PurificationGeneral< MatrixType >protected
compute_X()PurificationGeneral< MatrixType >protected
computed_spectrum_boundsPurificationGeneral< MatrixType >protected
constant_CPurificationGeneral< MatrixType >protected
determine_iteration_for_eigenvectors()PurificationGeneral< MatrixType >protected
discard_homo_eigenvector()PurificationGeneral< MatrixType >protected
discard_lumo_eigenvector()PurificationGeneral< MatrixType >protected
EIG_ABS_GAP_HOMO_VECPurificationGeneral< MatrixType >protected
EIG_ABS_GAP_LUMO_VECPurificationGeneral< MatrixType >protected
EIG_REL_GAP_HOMO_VECPurificationGeneral< MatrixType >protected
EIG_REL_GAP_LUMO_VECPurificationGeneral< MatrixType >protected
eigensolver_accuracyPurificationGeneral< MatrixType >protected
eigensolver_maxiterPurificationGeneral< MatrixType >protected
eigenvalue_bounds_estimation()PurificationGeneral< MatrixType >virtual
eigenvectors_iterative_methodPurificationGeneral< MatrixType >protected
eigenvectors_iterative_method_strPurificationGeneral< MatrixType >protected
eigenvectors_methodPurificationGeneral< MatrixType >protected
eigenvectors_method_strPurificationGeneral< MatrixType >protected
eigValHOMOPurificationGeneral< MatrixType >protected
eigValLUMOPurificationGeneral< MatrixType >protected
eigVecHOMOPurificationGeneral< MatrixType >protected
eigVecHOMORefPurificationGeneral< MatrixType >protected
eigVecLUMOPurificationGeneral< MatrixType >protected
eigVecLUMORefPurificationGeneral< MatrixType >protected
error_eigPurificationGeneral< MatrixType >protected
error_per_itPurificationGeneral< MatrixType >protected
error_subPurificationGeneral< MatrixType >protected
estimate_homo_lumo(const VectorTypeReal &XmX2_norm_mixed, const VectorTypeReal &XmX2_norm_frob, const VectorTypeReal &XmX2_trace)PurificationGeneral< MatrixType >protected
estimate_number_of_iterations(int &numit)Purification_sp2< MatrixType >virtual
FPurificationGeneral< MatrixType >protected
find_eig_gaps_every_iter()PurificationGeneral< MatrixType >protected
find_shifts_every_iter()PurificationGeneral< MatrixType >protected
find_truncation_thresh_every_iter()PurificationGeneral< MatrixType >protected
gammaStopEstimPurificationGeneral< MatrixType >protected
gen_matlab_file_cond_num(const char *filename) constPurificationGeneral< MatrixType >
gen_matlab_file_eigs(const char *filename) constPurificationGeneral< MatrixType >
gen_matlab_file_nnz(const char *filename) constPurificationGeneral< MatrixType >
gen_matlab_file_norm_diff(const char *filename) constPurificationGeneral< MatrixType >
gen_matlab_file_threshold(const char *filename) constPurificationGeneral< MatrixType >
gen_matlab_file_time(const char *filename) constPurificationGeneral< MatrixType >
gen_python_file_nnz(const char *filename) constPurificationGeneral< MatrixType >
get_eigenvalue_estimates(const VectorTypeReal &XmX2_norm_mixed, const VectorTypeReal &XmX2_norm_frob, const VectorTypeReal &XmX2_trace)PurificationGeneral< MatrixType >protected
get_eigenvalue_of_F_from_eigv_of_Xi(real &eigVal, const VectorType &eigVec)PurificationGeneral< MatrixType >protected
get_epsilon()PurificationGeneral< MatrixType >inlinestatic
get_est_number_of_puri_iterations()PurificationGeneral< MatrixType >
get_exact_number_of_puri_iterations()PurificationGeneral< MatrixType >
get_frob_norm_est(const VectorTypeReal &XmX2_norm_frob, const std::vector< real > &h_in, const std::vector< real > &l_in, VectorTypeReal &YmY2_norm_frob_est)PurificationGeneral< MatrixType >protected
get_int_eig_iter_method(string eigenvectors_iterative_method)PurificationGeneral< MatrixType >protected
get_int_eig_method(string eigenvectors_method)PurificationGeneral< MatrixType >protected
get_interval_with_lambda(real &eigVal, VectorType &eigVec, bool &is_homo, bool &is_lumo, const int iter)PurificationGeneral< MatrixType >protected
get_iterations_for_lumo_and_homo(int &chosen_iter_lumo, int &chosen_iter_homo)PurificationGeneral< MatrixType >protected
get_max_double()PurificationGeneral< MatrixType >inlinestatic
get_min_double()PurificationGeneral< MatrixType >inlinestatic
get_nnz_X(size_t &nnzX)PurificationGeneral< MatrixType >inlineprotected
get_nnz_X()PurificationGeneral< MatrixType >inlineprotected
get_nnz_Xsq(size_t &nnzXsq)PurificationGeneral< MatrixType >inlineprotected
get_nnz_Xsq()PurificationGeneral< MatrixType >inlineprotected
get_poly(const int it, int &poly)Purification_sp2< MatrixType >
get_spectrum_bounds(real &eigmin, real &eigmax)PurificationGeneral< MatrixType >
good_iterations_homoPurificationGeneral< MatrixType >protected
good_iterations_lumoPurificationGeneral< MatrixType >protected
homo_boundsPurificationGeneral< MatrixType >protected
homo_bounds_FPurificationGeneral< MatrixType >protected
homo_bounds_F_newPurificationGeneral< MatrixType >protected
homo_bounds_X0PurificationGeneral< MatrixType >protected
infoPurificationGeneral< MatrixType >
initialize(const MatrixType &F_, const IntervalType &lumo_bounds_, const IntervalType &homo_bounds_, int maxit_, real error_sub_, real error_eig_, int use_new_stopping_criterion_, NormType norm_truncation, NormType norm_stop_crit, int nocc_)PurificationGeneral< MatrixType >virtual
initialized_flagPurificationGeneral< MatrixType >protected
IntervalType typedefPurification_sp2< MatrixType >
is_initialized() constPurificationGeneral< MatrixType >inlinevirtual
ITER_ERROR_VECPurificationGeneral< MatrixType >protected
iter_for_homoPurificationGeneral< MatrixType >protected
iter_for_lumoPurificationGeneral< MatrixType >protected
lumo_boundsPurificationGeneral< MatrixType >protected
lumo_bounds_FPurificationGeneral< MatrixType >protected
lumo_bounds_F_newPurificationGeneral< MatrixType >protected
lumo_bounds_X0PurificationGeneral< MatrixType >protected
map_bounds_to_0_1()PurificationGeneral< MatrixType >protected
MatrixTypeWrapper typedefPurificationGeneral< MatrixType >
maxitPurificationGeneral< MatrixType >protected
noccPurificationGeneral< MatrixType >protected
normPuriStopCritPurificationGeneral< MatrixType >protected
normPuriTruncPurificationGeneral< MatrixType >protected
NormType typedefPurification_sp2< MatrixType >
number_of_eigenvaluesPurificationGeneral< MatrixType >protected
output_norms_and_traces(IterationInfo &iter_info) constPurificationGeneral< MatrixType >protected
prepare_to_purification()PurificationGeneral< MatrixType >virtual
propagate_values_in_each_iter(real value_unocc, real value_occ, VectorTypeReal &out_unocc, VectorTypeReal &out_occ, int nmax)PurificationGeneral< MatrixType >protected
puri_is_prepared() constPurificationGeneral< MatrixType >inlinevirtual
puri_is_prepared_flagPurificationGeneral< MatrixType >protected
purification_process()PurificationGeneral< MatrixType >virtual
Purification_sp2()Purification_sp2< MatrixType >inline
PurificationGeneral()PurificationGeneral< MatrixType >inline
PurificationStart()PurificationGeneral< MatrixType >virtual
purify_bounds(const int it)Purification_sp2< MatrixType >virtual
purify_X(const int it)Purification_sp2< MatrixType >virtual
readFromTmpFile(MatrixType &A) constPurificationGeneral< MatrixType >protected
real typedefPurification_sp2< MatrixType >
really_good_iterations_homoPurificationGeneral< MatrixType >protected
really_good_iterations_lumoPurificationGeneral< MatrixType >protected
return_constant_C(const int it, real &Cval)Purification_sp2< MatrixType >virtual
save_eigenvectors_to_file(bool is_homo, bool is_lumo, int it)PurificationGeneral< MatrixType >protected
save_matrix_now(string str)PurificationGeneral< MatrixType >protected
save_other_iter_info(IterationInfo &iter_info, int it)Purification_sp2< MatrixType >virtual
scf_stepPurificationGeneral< MatrixType >protected
set_compute_eigenvectors_in_each_iteration()PurificationGeneral< MatrixType >inline
set_eigenvectors_params(string eigenvectors_method_, string eigenvectors_iterative_method_, real eigensolver_accuracy_, int eigensolver_maxiter_, int scf_step_, int use_prev_vector_as_initial_guess_, int try_eigv_on_next_iteration_if_fail_, VectorType *eigVecLUMO_, VectorType *eigVecHOMO_)PurificationGeneral< MatrixType >
set_init_params()Purification_sp2< MatrixType >inlinevirtual
set_poly(const int it)Purification_sp2< MatrixType >
set_spectrum_bounds(real eigmin, real eigmax)PurificationGeneral< MatrixType >
set_truncation_parameters()PurificationGeneral< MatrixType >protected
SIGMA_HOMO_VECPurificationGeneral< MatrixType >protected
SIGMA_LUMO_VECPurificationGeneral< MatrixType >protected
spectrum_boundsPurificationGeneral< MatrixType >protected
stopping_criterion(IterationInfo &iter_info, int &stop, real &estim_order)PurificationGeneral< MatrixType >protectedvirtual
total_subspace_error(int it)PurificationGeneral< MatrixType >virtual
truncate_matrix(real &threshold, int it)Purification_sp2< MatrixType >virtual
try_eigv_on_next_iteration_if_failPurificationGeneral< MatrixType >protected
unset_compute_eigenvectors_in_each_iteration()PurificationGeneral< MatrixType >inline
use_new_stopping_criterionPurificationGeneral< MatrixType >protected
use_prev_vector_as_initial_guessPurificationGeneral< MatrixType >protected
VecGapPurificationGeneral< MatrixType >protected
VecPolyPurificationGeneral< MatrixType >protected
VectorType typedefPurification_sp2< MatrixType >
VectorTypeInt typedefPurification_sp2< MatrixType >
VectorTypeReal typedefPurification_sp2< MatrixType >
writeToTmpFile(MatrixType &A) constPurificationGeneral< MatrixType >protected
XPurificationGeneral< MatrixType >
X_homoPurificationGeneral< MatrixType >protected
X_lumoPurificationGeneral< MatrixType >protected
XsqPurificationGeneral< MatrixType >
~PurificationGeneral()PurificationGeneral< MatrixType >inlinevirtual