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:
n  System size.
noOfOccupiedOrbs  Number of occupied orbitals.
resultDens  (out) Resulting density matrix (D_S) in 'non-orthogonal basis'. ( D_S = Z*D_ort*ZT )
factor  Factor 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_euclnorm  Euclidean norm of inverse Cholesky factor.
gap_expected_lower_bound  Expected lower bound for the gap to be used in early iterations.
matrixSizesAndBlocks  Information 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.
truncationNormPurification  Norm to be used for truncation in, before, and after purification.
maxMul  Maximum allowed number of matrix multiplications.
create_m_files  Flag to create m-files with information about the purification process.
ignore_purification_failure  Continue even if purification fails to converge.
use_rand_perturbation_for_alleigsint  Apply a random perturbation to (try to) improve the convergence speed of Lanczos calculation of extremal eigenvalues.
stats_prefix  Prefix to be added to statistics files.
puri_stats  Map to store stats for purification.
do_sparsity_investigation  Flag to turn on sparsity investigation.
sparsity_plots_resolution_m  Resolution in element magnitude histograms.
do_comparison_to_simple_purification  Flag to turn on comparison to simple purification.
eigVecLUMO  LUMO eigenvector
eigVecHOMO  HOMO eigenvector


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