ergo
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Code for 1-electron integrals; dense matrix variant of H_core matrix computation. More...
#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) |
Code for 1-electron integrals; dense matrix variant of H_core matrix computation.
int compute_h_core_matrix_full | ( | const IntegralInfo & | integralInfo, |
const BasisInfoStruct & | basisInfo, | ||
int | nAtoms, | ||
const Atom * | atomList, | ||
ergo_real * | result, | ||
ergo_real | threshold | ||
) |