ergo
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#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. 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) |
Variables | |
static const ergo_real | MATRIX_ELEMENT_THRESHOLD_VALUE = 1e-12 |
int compute_T_matrix_full | ( | const BasisInfoStruct & | basisInfo, |
ergo_real | threshold, | ||
ergo_real * | result | ||
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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 get_T().
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References DistributionSpecStruct_::coeff, DistributionSpecStruct_::exponent, and DistributionSpecStruct_::monomialInts.
Referenced by simplePrimTintegral().
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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().
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Referenced by compute_T_matrix_sparse().