SCF::MatOptions Struct Reference

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

#include <scf.h>

List of all members.

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.
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.
ergo_real	threshold_inch
	Truncation threshold in INCH function.
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

void SCF::MatOptions::prepare

(

const BasisInfoStruct &

basisInfo

)

after the parameters are called, this routine is to be called to figure out the basis set permutation.

---

Member Data Documentation

std::vector<int> SCF::MatOptions::inversePermutationHML

int SCF::MatOptions::parallelLevel

std::vector<int> SCF::MatOptions::permutationHML

mat::SizesAndBlocks SCF::MatOptions::size_block_info

int SCF::MatOptions::sparse_matrix_block_factor_1

int SCF::MatOptions::sparse_matrix_block_factor_2

int SCF::MatOptions::sparse_matrix_block_factor_3

int SCF::MatOptions::sparse_matrix_block_size

ergo_real SCF::MatOptions::sparse_threshold

threshold value for sparse matrix truncation.

int SCF::MatOptions::threads

ergo_real SCF::MatOptions::threshold_inch

Truncation threshold in INCH function.

---

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

• source/scf/scf.h
• source/scf/scf.cc

---