ergo
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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. | |
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 |
int | no_of_buffers_per_allocator |
int | use_allocator_manager |
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.
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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.
References do_output(), mat::Params::getMatrixParallelLevel(), getMatrixPermutation(), mat::Params::getNProcs(), mat::AllocatorManager< Treal >::init(), mat::AllocatorManager< Treal >::instance(), inversePermutationHML, LOG_AREA_MAIN, LOG_CAT_ERROR, LOG_CAT_INFO, no_of_buffers_per_allocator, BasisInfoStruct::noOfBasisFuncs, parallelLevel, permutationHML, prepareMatrixSizesAndBlocks(), mat::Params::setMatrixParallelLevel(), mat::Params::setNProcs(), size_block_info, sparse_matrix_block_factor_1, sparse_matrix_block_factor_2, sparse_matrix_block_factor_3, sparse_matrix_block_size, threads, and use_allocator_manager.
std::vector<int> SCF::MatOptions::inversePermutationHML |
Referenced by do_tdhf_dynamics(), and prepare().
int SCF::MatOptions::no_of_buffers_per_allocator |
Referenced by MatOptions(), and prepare().
int SCF::MatOptions::parallelLevel |
Referenced by MatOptions(), and prepare().
std::vector<int> SCF::MatOptions::permutationHML |
Referenced by do_tdhf_dynamics(), and prepare().
mat::SizesAndBlocks SCF::MatOptions::size_block_info |
Referenced by do_tdhf_dynamics(), and prepare().
int SCF::MatOptions::sparse_matrix_block_factor_1 |
Referenced by MatOptions(), and prepare().
int SCF::MatOptions::sparse_matrix_block_factor_2 |
Referenced by MatOptions(), and prepare().
int SCF::MatOptions::sparse_matrix_block_factor_3 |
Referenced by MatOptions(), and prepare().
int SCF::MatOptions::sparse_matrix_block_size |
Referenced by MatOptions(), and prepare().
ergo_real SCF::MatOptions::sparse_threshold |
threshold value for sparse matrix truncation.
Referenced by MatOptions().
int SCF::MatOptions::threads |
Referenced by MatOptions(), and prepare().
ergo_real SCF::MatOptions::threshold_inch |
Truncation threshold in INCH function.
Referenced by MatOptions().
int SCF::MatOptions::use_allocator_manager |
Referenced by MatOptions(), and prepare().