ergo
integrals_1el_potential.h File Reference

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Functions

ergo_real simplePrimVintegral_list (DistributionSpecStruct *list, int nPrims, const Atom *atom, ergo_real threshold, const IntegralInfo &integralInfo)
 
int compute_V_matrix_full (const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, int nAtoms, const Atom *atomList, ergo_real threshold, ergo_real *result)
 
int compute_V_and_gradient_linear (const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const Molecule &molecule, ergo_real threshold, ergo_real boxSize, const basis_func_index_pair_struct_1el *basisFuncIndexPairList, ergo_real *V_list, int noOfBasisFuncIndexPairs, bool compute_gradient_also, const ergo_real *D_list, ergo_real *result_gradient_list)
 

Function Documentation

◆ compute_V_and_gradient_linear()

◆ compute_V_matrix_full()

◆ simplePrimVintegral_list()

ergo_real simplePrimVintegral_list ( DistributionSpecStruct list,
int  nPrims,
const Atom atom,
ergo_real  threshold,
const IntegralInfo integralInfo 
)