ergo
|
#include "basisinfo.h"
Go to the source code of this file.
Functions | |
ergo_real | simplePrimTintegral (const DistributionSpecStruct &prim1, const DistributionSpecStruct &prim2, int coord, ergo_real threshold) |
Computes the contribution to kinetic energy integral along the cartesian coordinate coord between two distributions prim1 and prim2. More... | |
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 compute_T_sparse().
ergo_real simplePrimTintegral | ( | const DistributionSpecStruct & | prim1, |
const DistributionSpecStruct & | prim2, | ||
int | coord, | ||
ergo_real | threshold | ||
) |
Computes the contribution to kinetic energy integral along the cartesian coordinate coord between two distributions prim1 and prim2.
Note that this function is not strict wrt the effectiveThreshold parameter, the approximation is only proportional to its value but it can exceed it.
References DistributionSpecStruct_::coeff, compute_integral_of_simple_prim(), do_derivative_of_simple_prim(), do_output(), get_product_simple_prims(), LOG_AREA_INTEGRALS, and LOG_CAT_ERROR.
Referenced by compute_T_matrix_sparse().