integrals_1el.cc File Reference

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)

Detailed Description

Code for 1-electron integrals; dense matrix variant of H_core matrix computation.

Author

: Elias Rudberg responsible

Function Documentation

compute_h_core_matrix_full()

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, BasisInfoStruct::noOfBasisFuncs, and Util::TimeMeter::print().

Referenced by compute_h_core_matrix_simple_dense().