Code for 1-electron integrals, computation of kinetic-energy matrix T. More...
#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. | |
int | compute_T_matrix_sparse_linear (const BasisInfoStruct &basisInfo, ergo_real threshold, ergo_real boxSize, int *nvaluesList, int **colindList, ergo_real **valuesList) |
int | compute_T_matrix_full (const BasisInfoStruct &basisInfo, ergo_real threshold, ergo_real *result) |
Code for 1-electron integrals, computation of kinetic-energy matrix T.
int compute_T_matrix_full | ( | const BasisInfoStruct & | basisInfo, | |
ergo_real | threshold, | |||
ergo_real * | result | |||
) |
References compute_T_matrix_sparse_linear(), do_output(), ergo_free(), ergo_new, LOG_AREA_INTEGRALS, LOG_CAT_ERROR, and BasisInfoStruct::noOfBasisFuncs.
Referenced by compute_h_core_matrix_full(), and main().
int compute_T_matrix_sparse_linear | ( | const BasisInfoStruct & | basisInfo, | |
ergo_real | threshold, | |||
ergo_real | boxSize, | |||
int * | nvaluesList, | |||
int ** | colindList, | |||
ergo_real ** | valuesList | |||
) |
References A, BasisInfoStruct::basisFuncList, BasisFuncStruct::centerCoords, distance(), do_output(), ergo_new, get_basis_func_extent_list(), get_basis_func_pair_list_simple(), get_largest_simple_integral(), LOG_AREA_UNDEFINED, LOG_CAT_ERROR, LOG_CAT_INFO, MATRIX_ELEMENT_THRESHOLD_VALUE, BasisInfoStruct::noOfBasisFuncs, BasisFuncStruct::noOfSimplePrimitives, BasisFuncStruct::simplePrimitiveIndex, BasisInfoStruct::simplePrimitiveList, simplePrimTintegral(), template_blas_fabs(), and template_blas_sqrt().
Referenced by compute_T_matrix_full(), and compute_T_sparse_linear().
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_linear().