ergo
SCF::MatOptions Struct Reference

An object respresenting the configuration of the matrix library. More...

#include <scf.h>

Public Member Functions

 MatOptions ()
 
 ~MatOptions ()
 
void prepare (const BasisInfoStruct &basisInfo)
 after the parameters are called, this routine is to be called to figure out the basis set permutation. More...
 

Public Attributes

mat::SizesAndBlocks size_block_info
 
std::vector< int > permutationHML
 
std::vector< int > inversePermutationHML
 
ergo_real sparse_threshold
 threshold value for sparse matrix truncation. More...
 
ergo_real threshold_inch
 Truncation threshold in INCH function. More...
 
int sparse_matrix_block_size
 
int sparse_matrix_block_factor_3
 
int sparse_matrix_block_factor_2
 
int sparse_matrix_block_factor_1
 
int threads
 
int parallelLevel
 

Detailed Description

An object respresenting the configuration of the matrix library.

All the thresholds and relevant parameters are collected in one object for the purposes of the input processing.

Constructor & Destructor Documentation

SCF::MatOptions::MatOptions ( )
inline
SCF::MatOptions::~MatOptions ( )
inline

Member Function Documentation

Member Data Documentation

int SCF::MatOptions::parallelLevel

Referenced by es_run(), and prepare().

int SCF::MatOptions::sparse_matrix_block_factor_1

Referenced by es_run(), and prepare().

int SCF::MatOptions::sparse_matrix_block_factor_2

Referenced by es_run(), and prepare().

int SCF::MatOptions::sparse_matrix_block_factor_3

Referenced by es_run(), and prepare().

int SCF::MatOptions::sparse_matrix_block_size
int SCF::MatOptions::threads

Referenced by es_run(), and prepare().

ergo_real SCF::MatOptions::threshold_inch

Truncation threshold in INCH function.

Referenced by es_run(), and SCF_general::SCF_general().


The documentation for this struct was generated from the following files: