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
 
int no_of_buffers_per_allocator
 
int use_allocator_manager
 

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

◆ MatOptions()

SCF::MatOptions::MatOptions ( )
inline

◆ ~MatOptions()

SCF::MatOptions::~MatOptions ( )
inline

Member Function Documentation

◆ prepare()

Member Data Documentation

◆ inversePermutationHML

◆ no_of_buffers_per_allocator

int SCF::MatOptions::no_of_buffers_per_allocator

Referenced by es_run(), and prepare().

◆ parallelLevel

int SCF::MatOptions::parallelLevel

Referenced by es_run(), and prepare().

◆ permutationHML

◆ size_block_info

◆ sparse_matrix_block_factor_1

int SCF::MatOptions::sparse_matrix_block_factor_1

Referenced by es_run(), and prepare().

◆ sparse_matrix_block_factor_2

int SCF::MatOptions::sparse_matrix_block_factor_2

Referenced by es_run(), and prepare().

◆ sparse_matrix_block_factor_3

int SCF::MatOptions::sparse_matrix_block_factor_3

Referenced by es_run(), and prepare().

◆ sparse_matrix_block_size

int SCF::MatOptions::sparse_matrix_block_size

◆ sparse_threshold

◆ threads

int SCF::MatOptions::threads

Referenced by es_run(), and prepare().

◆ threshold_inch

ergo_real SCF::MatOptions::threshold_inch

Truncation threshold in INCH function.

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

◆ use_allocator_manager

int SCF::MatOptions::use_allocator_manager

Referenced by es_run(), and prepare().


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