ergo
integrals_1el_single.cc File Reference

Functionality for computing a single 1-electron integral, for a given primitive Gaussian distribution and a given point charge. More...

#include <stdlib.h>
#include <math.h>
#include <stdio.h>
#include <errno.h>
#include <memory.h>
#include <time.h>
#include <stdarg.h>
#include "integrals_1el_single.h"
#include "pi.h"
#include "boysfunction.h"
#include "integrals_hermite.h"

Functions

static ergo_real do_1e_repulsion_integral_using_symb_info_h (const DistributionSpecStruct &psi, ergo_real pointCharge, const ergo_real *pointChargeCoords, const IntegralInfo &integralInfo)
 
std::vector< ergo_realdo_1e_repulsion_integral_derivatives_using_symb_info (const DistributionSpecStruct *psi, ergo_real pointCharge, const ergo_real *pointChargeCoords, const IntegralInfo &integralInfo)
 
ergo_real do_1e_repulsion_integral_using_symb_info (const DistributionSpecStruct &psi, ergo_real pointCharge, const ergo_real *pointChargeCoords, const IntegralInfo &integralInfo)
 

Detailed Description

Functionality for computing a single 1-electron integral, for a given primitive Gaussian distribution and a given point charge.

Author
: Elias Rudberg responsible

Function Documentation

◆ do_1e_repulsion_integral_derivatives_using_symb_info()

◆ do_1e_repulsion_integral_using_symb_info()

ergo_real do_1e_repulsion_integral_using_symb_info ( const DistributionSpecStruct psi,
ergo_real  pointCharge,
const ergo_real pointChargeCoords,
const IntegralInfo integralInfo 
)

◆ do_1e_repulsion_integral_using_symb_info_h()