ergo
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 
)