ergo
densfromf_sparse.h File Reference
#include "realtype.h"
#include "matrix_typedefs.h"

Go to the source code of this file.

Functions

int get_dens_from_fock_sparse (int n, int noOfOccupiedOrbs, symmMatrix &resultDens, ergo_real factor, symmMatrix const &Finput, intervalType &homoInterval_Finput, intervalType &lumoInterval_Finput, triangMatrix const &invCholFactor, ergo_real invCholFactor_euclnorm, ergo_real gap_expected_lower_bound, mat::SizesAndBlocks const &matrixSizesAndBlocks, symmMatrix &F_ort_prev, intervalType &homoInterval_F_ort_prev, intervalType &lumoInterval_F_ort_prev, ergo_real eigvalueErrorLimit, ergo_real subspaceErrorLimit, mat::normType const truncationNormPurification, int maxMul, int create_m_files, int ignore_purification_failure, int use_rand_perturbation_for_alleigsint, std::string stats_prefix, std::map< std::string, double > &puri_stats, int do_sparsity_investigation, int sparsity_plots_resolution_m, int do_comparison_to_simple_purification, generalVector *eigVecLUMO=0, generalVector *eigVecHOMO=0)

Function Documentation

int get_dens_from_fock_sparse ( int  n,
int  noOfOccupiedOrbs,
symmMatrix resultDens,
ergo_real  factor,
symmMatrix const &  Finput,
intervalType homoInterval_Finput,
intervalType lumoInterval_Finput,
triangMatrix const &  invCholFactor,
ergo_real  invCholFactor_euclnorm,
ergo_real  gap_expected_lower_bound,
mat::SizesAndBlocks const &  matrixSizesAndBlocks,
symmMatrix F_ort_prev,
intervalType homoInterval_F_ort_prev,
intervalType lumoInterval_F_ort_prev,
ergo_real  eigvalueErrorLimit,
ergo_real  subspaceErrorLimit,
mat::normType const  truncationNormPurification,
int  maxMul,
int  create_m_files,
int  ignore_purification_failure,
int  use_rand_perturbation_for_alleigsint,
std::string  stats_prefix,
std::map< std::string, double > &  puri_stats,
int  do_sparsity_investigation,
int  sparsity_plots_resolution_m,
int  do_comparison_to_simple_purification,
generalVector eigVecLUMO = 0,
generalVector eigVecHOMO = 0 
)
Parameters:
nSystem size.
noOfOccupiedOrbsNumber of occupied orbitals.
resultDens(out) Resulting density matrix (D_S) in 'non-orthogonal basis'. ( D_S = Z*D_ort*ZT )
factorFactor to scale the resulting density matrix. (for restricted vs unrestricted calc)
Finput(in) Fock/Kohn-Sham matrix (F_S) in 'non-orthogonal basis'. (written to file)
homoInterval_Finput(out) Output: Contains the homo eigenvalue of Finput.
lumoInterval_Finput(out) Output: Contains the lumo eigenvalue of Finput.
invCholFactor(in) Inverse Cholesky factor of S. (written to file)
invCholFactor_euclnormEuclidean norm of inverse Cholesky factor.
gap_expected_lower_boundExpected lower bound for the gap to be used in early iterations.
matrixSizesAndBlocksInformation about HML matrix block sizes etc.
F_ort_prev(in/out) Input: Previous F matrix in orthogonal basis. (written to file) Output: New F matrix in orthogonal basis ( ZT*Finput*Z ). (written to file)
homoInterval_F_ort_prev(in/out) Input: Contains the homo eigenvalue of F_ort_prev. Output: Contains the homo eigenvalue of F_ort_prev.
lumoInterval_F_ort_prev(in/out) Input: Contains the lumo eigenvalue of F_ort_prev. Output: Contains the lumo eigenvalue of F_ort_prev.
eigvalueErrorLimit(in) Requested accuracy in eigenvalues of D_ort.
subspaceErrorLimit(in) Requested accuracy in the occupied subspace of D_ort.
truncationNormPurificationNorm to be used for truncation in, before, and after purification.
maxMulMaximum allowed number of matrix multiplications.
create_m_filesFlag to create m-files with information about the purification process.
ignore_purification_failureContinue even if purification fails to converge.
use_rand_perturbation_for_alleigsintApply a random perturbation to (try to) improve the convergence speed of Lanczos calculation of extremal eigenvalues.
stats_prefixPrefix to be added to statistics files.
puri_statsMap to store stats for purification.
do_sparsity_investigationFlag to turn on sparsity investigation.
sparsity_plots_resolution_mResolution in element magnitude histograms.
do_comparison_to_simple_purificationFlag to turn on comparison to simple purification.
eigVecLUMOLUMO eigenvector
eigVecHOMOHOMO eigenvector

References do_output(), LOG_CAT_INFO, LOG_AREA_DENSFROMF, mat::FileWritable::writeAndReadAll(), mat::MatrixBase::clear(), output_current_memory_usage(), mat::transpose(), output_magnitude_histogram(), mat::MatrixSymmetric::frob_diff(), get_machine_epsilon(), mat::MatrixSymmetric::mixed_diff(), mat::MatrixSymmetric::eucl_diff(), mat::Interval::increase(), mat::Interval::low(), mat::Interval::upp(), mat::MatrixSymmetric::nnz(), mat::getNormTypeString(), mat::MatrixSymmetric::thresh(), getAllEigsInterval(), mat::Interval::intersect(), mat::euclNorm, mat::Params::getNProcs(), mat::FileWritable::resetStats(), mat::Purification::purify(), mat::FileWritable::getStatsTimeWrite(), LOG_CAT_TIMINGS, mat::FileWritable::getStatsTimeRead(), mat::FileWritable::getStatsTimeCopyAndAssign(), mat::FileWritable::getStatsCountWrite(), mat::FileWritable::getStatsCountRead(), mat::FileWritable::getStatsCountCopyAndAssign(), mat::Gblas::time, mat::PuriInfo::getNSteps(), mat::PuriInfo::converged(), LOG_CAT_ERROR, LOG_CAT_WARNING, mat::PuriInfo::subspaceError(), mat::PuriInfo::getAccumulatedTimeSquare(), mat::PuriInfo::getAccumulatedTimeThresh(), mat::PuriInfo::getAccumulatedTimeXmX2Norm(), mat::PuriInfo::getAccumulatedTimeTotal(), globalCounter, mat::PuriInfo::mTimings(), mat::PuriInfo::mInfo(), mat::PuriInfo::mMemUsage(), mat::PuriInfo::getHOMOandLUMOeigVecs(), mat::VectorGeneral::is_empty(), mat::PuriInfo::getHomoF(), mat::PuriInfo::getLumoF(), UNIT_one_eV, mat::MatrixSymmetric::transfer(), run_comparison_to_simple_purification(), mat::trace(), mat::MatrixBase::trace(), and mat::MatrixSymmetric::eucl_thresh().

Referenced by get_dens_from_fock_general().