source/integrals/integrals_1el_kinetic.h File Reference

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)

Detailed Description

Code for 1-electron integrals, computation of kinetic-energy matrix T.

Author:
: Elias Rudberg responsible

Function Documentation

int compute_T_matrix_full ( const BasisInfoStruct basisInfo,
ergo_real  threshold,
ergo_real result 
)
int compute_T_matrix_sparse_linear ( const BasisInfoStruct basisInfo,
ergo_real  threshold,
ergo_real  boxSize,
int *  nvaluesList,
int **  colindList,
ergo_real **  valuesList 
)
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().


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