ergo
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#include "basisinfo.h"
Go to the source code of this file.
Functions | |
int | compute_T_matrix_sparse (const BasisInfoStruct &basisInfo, ergo_real threshold, int n, int *nvaluesList, int **colindList, ergo_real **valuesList) |
int | compute_T_matrix_full (const BasisInfoStruct &basisInfo, ergo_real threshold, ergo_real *result) |
int compute_T_matrix_full | ( | const BasisInfoStruct & | basisInfo, |
ergo_real | threshold, | ||
ergo_real * | result | ||
) |
References compute_T_matrix_sparse(), do_output(), ergo_free(), ergo_new, LOG_AREA_INTEGRALS, LOG_CAT_ERROR, and BasisInfoStruct::noOfBasisFuncs.
Referenced by compute_h_core_matrix_full(), main(), and saveKinetic().
int compute_T_matrix_sparse | ( | const BasisInfoStruct & | basisInfo, |
ergo_real | threshold, | ||
int | n, | ||
int * | nvaluesList, | ||
int ** | colindList, | ||
ergo_real ** | valuesList | ||
) |
References A, BasisInfoStruct::basisFuncList, BasisFuncStruct_::centerCoords, distance(), do_output(), ergo_free(), ergo_new, get_basis_func_extent_list(), get_largest_simple_integral(), LOG_AREA_INTEGRALS, LOG_CAT_ERROR, MATRIX_ELEMENT_THRESHOLD_VALUE, BasisInfoStruct::noOfBasisFuncs, BasisFuncStruct_::noOfSimplePrimitives, BasisFuncStruct_::simplePrimitiveIndex, BasisInfoStruct::simplePrimitiveList, and simplePrimTintegral().
Referenced by compute_T_matrix_full(), and get_T().