ergo
integrals_1el_single.h File Reference

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

#include "basisinfo.h"

Go to the source code of this file.

Functions

ergo_real do_1e_repulsion_integral_using_symb_info (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_list_using_symb_info (DistributionSpecStruct *psi, const ergo_real *pointChargeList, const ergo_real *pointChargeCoordsList, int noOfPointCharges, 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_list_using_symb_info()

ergo_real do_1e_repulsion_integral_list_using_symb_info ( DistributionSpecStruct psi,
const ergo_real pointChargeList,
const ergo_real pointChargeCoordsList,
int  noOfPointCharges,
const IntegralInfo integralInfo 
)

◆ 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 
)