ergo
|
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_real > | do_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) |
Functionality for computing a single 1-electron integral, for a given primitive Gaussian distribution and a given point charge.
std::vector<ergo_real> do_1e_repulsion_integral_derivatives_using_symb_info | ( | const DistributionSpecStruct * | psi, |
ergo_real | pointCharge, | ||
const ergo_real * | pointChargeCoords, | ||
const IntegralInfo & | integralInfo | ||
) |
References DistributionSpecStruct::centerCoords, DistributionSpecStruct::coeff, DistributionSpecStruct::exponent, get_related_integrals_hermite(), monomial_info_struct::monomial_index_list, IntegralInfo::monomial_info, DistributionSpecStruct::monomialInts, IntegralInfo::multiply_by_hermite_conversion_matrix_from_right(), monomial_info_struct::no_of_monomials_list, and pi.
Referenced by get_gradient_using_explicit_integrals().
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 | ||
) |
ergo_real do_1e_repulsion_integral_using_symb_info | ( | const DistributionSpecStruct & | psi, |
ergo_real | pointCharge, | ||
const ergo_real * | pointChargeCoords, | ||
const IntegralInfo & | integralInfo | ||
) |
References do_1e_repulsion_integral_using_symb_info_h().
Referenced by simplePrimVintegralSingle(), test_V_by_explicit_comparison(), and test_V_by_explicit_comparison_tight().