#include <stdlib.h>
#include <math.h>
#include <stdio.h>
#include <errno.h>
#include <memory.h>
#include <time.h>
#include <stdarg.h>
#include <vector>
#include "integrals_1el.h"
#include "integrals_1el_kinetic.h"
#include "integrals_1el_potential.h"
#include "memorymanag.h"
#include "pi.h"
#include "output.h"
#include "utilities.h"
#include "integral_info.h"
Functions | |
int | compute_h_core_matrix_full (const IntegralInfo &integralInfo, const BasisInfoStruct &basisInfo, int nAtoms, const Atom *atomList, ergo_real *result, ergo_real threshold) |
int compute_h_core_matrix_full | ( | const IntegralInfo & | integralInfo, | |
const BasisInfoStruct & | basisInfo, | |||
int | nAtoms, | |||
const Atom * | atomList, | |||
ergo_real * | result, | |||
ergo_real | threshold | |||
) |
References compute_T_matrix_full(), compute_V_matrix_full(), do_output(), LOG_AREA_INTEGRALS, LOG_CAT_ERROR, LOG_CAT_INFO, and BasisInfoStruct::noOfBasisFuncs.
Referenced by compute_h_core_matrix_simple_dense().