Purification_sp2acc< MatrixType > Member List

This is the complete list of members for Purification_sp2acc< MatrixType >, including all inherited members.
additional_iterationsPurificationGeneral< MatrixType > [protected]
apply_inverse_poly_vector(const int it, VectorTypeReal &bounds_from_it)Purification_sp2acc< MatrixType > [inline, virtual]
apply_poly(const int it, real x)Purification_sp2acc< MatrixType > [inline, virtual]
apply_poly_to_eigs(const int it, real &homo, real &lumo)Purification_sp2acc< MatrixType > [inline, virtual]
check_eigenvectors_at_the_end()PurificationGeneral< MatrixType > [inline, 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 > [inline, protected, virtual]
check_standard_stopping_criterion(const real XmX2_norm, int &stop)PurificationGeneral< MatrixType > [inline, protected, virtual]
check_stopping_criterion_iterPurificationGeneral< MatrixType > [protected]
clear()PurificationGeneral< MatrixType > [inline, virtual]
compute_derivative(const int it, real x, real &DDf)Purification_sp2acc< MatrixType > [inline, virtual]
compute_eigenvector(MatrixType const &M, VectorType *eigVecHOMOorLUMO, int it, bool is_homo)PurificationGeneral< MatrixType > [inline, 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 > [inline, protected]
compute_eigenvectors_without_diagonalization_last_iter_proj()PurificationGeneral< MatrixType > [inline, protected]
compute_eigenvectors_without_diagonalization_on_F(const MatrixType &F, int eigensolver_maxiter_for_F)PurificationGeneral< MatrixType > [inline]
compute_spectrum_bounds()PurificationGeneral< MatrixType > [inline, protected]
compute_X()PurificationGeneral< MatrixType > [inline, protected]
computed_spectrum_boundsPurificationGeneral< MatrixType > [protected]
constant_CPurificationGeneral< MatrixType > [protected]
deltaTurnOffAccPurification_sp2acc< MatrixType > [inline, static]
determine_iteration_for_eigenvectors()PurificationGeneral< MatrixType > [inline, protected]
discard_homo_eigenvector()PurificationGeneral< MatrixType > [inline, protected]
discard_lumo_eigenvector()PurificationGeneral< MatrixType > [inline, 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 > [inline, 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 > [inline, protected]
estimate_number_of_iterations(int &numit)Purification_sp2acc< MatrixType > [inline, virtual]
FPurificationGeneral< MatrixType > [protected]
find_eig_gaps_every_iter()PurificationGeneral< MatrixType > [inline, protected]
find_shifts_every_iter()PurificationGeneral< MatrixType > [inline, protected]
find_truncation_thresh_every_iter()PurificationGeneral< MatrixType > [inline, protected]
gammaStopEstimPurificationGeneral< MatrixType > [protected]
gen_matlab_file_cond_num(const char *filename) const PurificationGeneral< MatrixType > [inline]
gen_matlab_file_eigs(const char *filename) const PurificationGeneral< MatrixType > [inline]
gen_matlab_file_nnz(const char *filename) const PurificationGeneral< MatrixType > [inline]
gen_matlab_file_norm_diff(const char *filename) const PurificationGeneral< MatrixType > [inline]
gen_matlab_file_threshold(const char *filename) const PurificationGeneral< MatrixType > [inline]
gen_matlab_file_time(const char *filename) const PurificationGeneral< MatrixType > [inline]
gen_python_file_nnz(const char *filename) const PurificationGeneral< MatrixType > [inline]
get_eigenvalue_estimates(const VectorTypeReal &XmX2_norm_mixed, const VectorTypeReal &XmX2_norm_frob, const VectorTypeReal &XmX2_trace)PurificationGeneral< MatrixType > [inline, protected]
get_eigenvalue_of_F_from_eigv_of_Xi(real &eigVal, const VectorType &eigVec)PurificationGeneral< MatrixType > [inline, protected]
get_epsilon()PurificationGeneral< MatrixType > [inline, static]
get_est_number_of_puri_iterations()PurificationGeneral< MatrixType > [inline]
get_exact_number_of_puri_iterations()PurificationGeneral< MatrixType > [inline]
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 > [inline, protected]
get_int_eig_method(string eigenvectors_method)PurificationGeneral< MatrixType > [inline, protected]
get_interval_with_lambda(real &eigVal, VectorType &eigVec, bool &is_homo, bool &is_lumo, const int iter)PurificationGeneral< MatrixType > [inline, protected]
get_iterations_for_lumo_and_homo(int &chosen_iter_lumo, int &chosen_iter_homo)PurificationGeneral< MatrixType > [inline, protected]
get_max_double()PurificationGeneral< MatrixType > [inline, static]
get_min_double()PurificationGeneral< MatrixType > [inline, static]
get_nnz_X(size_t &nnzX)PurificationGeneral< MatrixType > [inline, protected]
get_nnz_X()PurificationGeneral< MatrixType > [inline, protected]
get_nnz_Xsq(size_t &nnzXsq)PurificationGeneral< MatrixType > [inline, protected]
get_nnz_Xsq()PurificationGeneral< MatrixType > [inline, protected]
get_poly(const int it, int &poly, real &alpha)Purification_sp2acc< MatrixType > [inline, virtual]
get_spectrum_bounds(real &eigmin, real &eigmax)PurificationGeneral< MatrixType > [inline]
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 > [inline, virtual]
initialized_flagPurificationGeneral< MatrixType > [protected]
IntervalType typedefPurification_sp2acc< MatrixType >
is_initialized() const PurificationGeneral< MatrixType > [inline, virtual]
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 > [inline, protected]
MatrixTypeWrapper typedefPurificationGeneral< MatrixType >
maxitPurificationGeneral< MatrixType > [protected]
noccPurificationGeneral< MatrixType > [protected]
normPuriStopCritPurificationGeneral< MatrixType > [protected]
normPuriTruncPurificationGeneral< MatrixType > [protected]
NormType typedefPurification_sp2acc< MatrixType >
number_of_eigenvaluesPurificationGeneral< MatrixType > [protected]
output_norms_and_traces(IterationInfo &iter_info) const PurificationGeneral< MatrixType > [inline, protected]
prepare_to_purification()PurificationGeneral< MatrixType > [inline, virtual]
propagate_values_in_each_iter(real value_unocc, real value_occ, VectorTypeReal &out_unocc, VectorTypeReal &out_occ, int nmax)PurificationGeneral< MatrixType > [inline, protected]
puri_is_prepared() const PurificationGeneral< MatrixType > [inline, virtual]
puri_is_prepared_flagPurificationGeneral< MatrixType > [protected]
purification_process()PurificationGeneral< MatrixType > [inline, virtual]
Purification_sp2acc()Purification_sp2acc< MatrixType > [inline]
PurificationGeneral()PurificationGeneral< MatrixType > [inline]
PurificationStart()PurificationGeneral< MatrixType > [inline, virtual]
purify_bounds(const int it)Purification_sp2acc< MatrixType > [inline, virtual]
purify_X(const int it)Purification_sp2acc< MatrixType > [inline, virtual]
readFromTmpFile(MatrixType &A) const PurificationGeneral< MatrixType > [inline, protected]
real typedefPurification_sp2acc< MatrixType >
really_good_iterations_homoPurificationGeneral< MatrixType > [protected]
really_good_iterations_lumoPurificationGeneral< MatrixType > [protected]
return_constant_C(const int it, real &Cval)Purification_sp2acc< MatrixType > [inline, virtual]
save_eigenvectors_to_file(bool is_homo, bool is_lumo, int it)PurificationGeneral< MatrixType > [inline, protected]
save_matrix_now(string str)PurificationGeneral< MatrixType > [inline, protected]
save_other_iter_info(IterationInfo &iter_info, int it)Purification_sp2acc< MatrixType > [inline, 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 > [inline]
set_init_params()Purification_sp2acc< MatrixType > [inline, virtual]
set_poly(const int it)Purification_sp2acc< MatrixType > [inline, virtual]
set_spectrum_bounds(real eigmin, real eigmax)PurificationGeneral< MatrixType > [inline]
set_truncation_parameters()PurificationGeneral< MatrixType > [inline, 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 > [inline, protected, virtual]
total_subspace_error(int it)PurificationGeneral< MatrixType > [inline, virtual]
truncate_matrix(real &threshold, int it)Purification_sp2acc< MatrixType > [inline, 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]
VecAlphaPurification_sp2acc< MatrixType >
VecGapPurificationGeneral< MatrixType > [protected]
VecPolyPurificationGeneral< MatrixType > [protected]
VectorType typedefPurification_sp2acc< MatrixType >
VectorTypeInt typedefPurification_sp2acc< MatrixType >
VectorTypeReal typedefPurification_sp2acc< MatrixType >
writeToTmpFile(MatrixType &A) const PurificationGeneral< MatrixType > [inline, protected]
XPurificationGeneral< MatrixType >
X_homoPurificationGeneral< MatrixType > [protected]
X_lumoPurificationGeneral< MatrixType > [protected]
XsqPurificationGeneral< MatrixType >
~PurificationGeneral()PurificationGeneral< MatrixType > [inline, virtual]

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