#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. | |
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 |
All the thresholds and relevant parameters are collected in one object for the purposes of the input processing.
SCF::MatOptions::MatOptions | ( | ) | [inline] |
SCF::MatOptions::~MatOptions | ( | ) | [inline] |
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.
std::vector<int> SCF::MatOptions::inversePermutationHML |
std::vector<int> SCF::MatOptions::permutationHML |
threshold value for sparse matrix truncation.
Truncation threshold in INCH function.