ergo
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. More...
 
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

◆ compute_T_matrix_full()

int compute_T_matrix_full ( const BasisInfoStruct basisInfo,
ergo_real  threshold,
ergo_real result 
)

◆ compute_T_matrix_sparse_linear()

◆ simplePrimTintegral()

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().