ergo
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Hierarchical Cubature (HiCu) grid generation. More...
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Functions | |
int | hicu_grid_generate (const char *grid_file_name, const BasisInfoStruct &bis, ergo_real maxError, ergo_real boxSize, ergo_real startBoxSizeDebug, int use_error_per_volume, int do_double_checking, int compare_to_refined, int use_energy_criterion, int use_energy_criterion_only, int do_variation_checking, const Dft::Matrix *dmat, Dft::SparsePattern *pattern, int nThreads, bool generateSparsePatternOnly) |
void | grid_generate_sparse_pattern (const BasisInfoStruct &bis, ergo_real maxError, ergo_real boxSize, ergo_real startBoxSizeDebug, Dft::SparsePattern &pattern) |
Hierarchical Cubature (HiCu) grid generation.
void grid_generate_sparse_pattern | ( | const BasisInfoStruct & | bis, |
ergo_real | maxError, | ||
ergo_real | boxSize, | ||
ergo_real | startBoxSizeDebug, | ||
Dft::SparsePattern & | pattern | ||
) |
References DensitySpecStruct::basisFuncList, compute_grid(), DensitySpecStruct::distrList, DensitySpecStruct::dmat, get_shell_list_with_extents(), global_main_hicu_mutex, LOG_AREA_DFT, GridGenerationParamsStruct::maxerrorPerBox, DensitySpecStruct::nbast, BasisInfoStruct::noOfBasisFuncs, DensitySpecStruct::noOfDistributions, BasisInfoStruct::noOfShells, DensitySpecStruct::noOfShells, output_current_memory_usage(), Util::TimeMeter::print(), DensitySpecStruct::shellList, TARGET_RHO_ERROR_FACTOR, and GridGenerationParamsStruct::targetRhoError.
Referenced by XCEvaluator::XCEvaluator().
int hicu_grid_generate | ( | const char * | grid_file_name, |
const BasisInfoStruct & | bis, | ||
ergo_real | maxError, | ||
ergo_real | boxSize, | ||
ergo_real | startBoxSizeDebug, | ||
int | use_error_per_volume, | ||
int | do_double_checking, | ||
int | compare_to_refined, | ||
int | use_energy_criterion, | ||
int | use_energy_criterion_only, | ||
int | do_variation_checking, | ||
const Dft::Matrix * | dmat, | ||
Dft::SparsePattern * | pattern, | ||
int | nThreads, | ||
bool | generateSparsePatternOnly | ||
) |
References Dft::Matrix::at(), DensitySpecStruct::basisFuncList, GridGenerationParamsStruct::compareToRefined, compute_grid(), DensitySpecStruct::distrList, DensitySpecStruct::dmat, do_output(), GridGenerationParamsStruct::doDoubleChecking, GridGenerationParamsStruct::doVariationChecking, get_density(), get_product_distrs(), get_shell_list_with_extents(), global_main_hicu_mutex, grid_file_name, Dft::Matrix::isSparse(), LOG_AREA_DFT, LOG_CAT_INFO, GridGenerationParamsStruct::maxerrorPerBox, DensitySpecStruct::nbast, BasisInfoStruct::noOfBasisFuncs, DensitySpecStruct::noOfDistributions, BasisInfoStruct::noOfShells, DensitySpecStruct::noOfShells, output_current_memory_usage(), Util::TimeMeter::print(), DensitySpecStruct::shellList, TARGET_RHO_ERROR_FACTOR, GridGenerationParamsStruct::targetRhoError, template_blas_fabs(), GridGenerationParamsStruct::useEnergyCriterion, GridGenerationParamsStruct::useEnergyCriterionOnly, and GridGenerationParamsStruct::useErrorPerVolume.
Referenced by grid_open_cartesian().