ergo
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Code for 1-electron integrals; dense matrix variant of H_core matrix computation. More...
#include "basisinfo.h"
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Functions | |
int | compute_h_core_matrix_full (const IntegralInfo &integralInfo, const BasisInfoStruct &basisInfo, int nAtoms, const Atom *atomList, ergo_real *result, ergo_real threshold) |
Code for 1-electron integrals; dense matrix variant of H_core matrix computation.
int compute_h_core_matrix_full | ( | const IntegralInfo & | integralInfo, |
const BasisInfoStruct & | basisInfo, | ||
int | nAtoms, | ||
const Atom * | atomList, | ||
ergo_real * | result, | ||
ergo_real | threshold | ||
) |