integrals_1el_kinetic.cc File Reference

#include <stdlib.h>
#include <math.h>
#include <stdio.h>
#include <errno.h>
#include <memory.h>
#include <time.h>
#include <stdarg.h>
#include "integrals_1el_kinetic.h"
#include "memorymanag.h"
#include "pi.h"
#include "output.h"
#include "utilities.h"
#include "boysfunction.h"
#include "integral_info.h"
#include "integrals_general.h"
#include "box_system.h"
#include "multipole.h"
#include "integrals_2el_single.h"
#include "integrals_1el_single.h"

Functions

static void do_derivative_of_simple_prim (const DistributionSpecStruct &prim, DistributionSpecStruct *resultList, int coord)
static 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 (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)

Variables

static const ergo_real MATRIX_ELEMENT_THRESHOLD_VALUE = 1e-12

Function Documentation

int compute_T_matrix_full ( const BasisInfoStruct basisInfo,
ergo_real  threshold,
ergo_real result 
)
int compute_T_matrix_sparse ( const BasisInfoStruct basisInfo,
ergo_real  threshold,
int  n,
int *  nvaluesList,
int **  colindList,
ergo_real **  valuesList 
)
static void do_derivative_of_simple_prim ( const DistributionSpecStruct prim,
DistributionSpecStruct resultList,
int  coord 
) [static]
static ergo_real simplePrimTintegral ( const DistributionSpecStruct prim1,
const DistributionSpecStruct prim2,
int  coord,
ergo_real  threshold 
) [static]

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().


Variable Documentation

const ergo_real MATRIX_ELEMENT_THRESHOLD_VALUE = 1e-12 [static]

Referenced by compute_T_matrix_sparse().


Generated on 21 Nov 2012 for ergo by  doxygen 1.6.1