sc::DerivCenters(3) MPQC sc::DerivCenters(3) NAME sc::DerivCenters - DerivCenters keeps track the centers that derivatives are taken with respect to. SYNOPSIS #include <dercent.h> Public Member Functions DerivCenters () Construct a new, empty DerivCenters object. Routines to Modify DerivCenters void clear () Clear the list of centers. void add_center (int center, const Ref< GaussianBasisSet > &bs, int shell) Add a center using a basis set and the shell number. void add_center (int center, int atom) Add a center using the atom number. void add_omitted (int center, const Ref< GaussianBasisSet > &bs, int shell) Add the omitted center using a basis set and the shell number. void add_omitted (int center, int atom) Add the omitted center using the atom number. Routines to Query DerivCenters int n () const The number of centers for which derivatives have been computed. int center (int i) const int atom (int i) const int has_omitted_center () const int omitted_center () const int omitted_atom () const Detailed Description DerivCenters keeps track the centers that derivatives are taken with re- spect to. Member Function Documentation void sc::DerivCenters::add_center (int center, const Ref< GaussianBasisSet > & bs, int shell) Add a center using a basis set and the shell number. Parameters center The center number (between 0 and 3 inclusive). bs The basis set for this center. shell The shell number for this center. void sc::DerivCenters::add_center (int center, int atom) Add a center using the atom number. Parameters center The center number (between 0 and 3 inclusive). atom The center within a GaussianBasisSet. void sc::DerivCenters::add_omitted (int center, const Ref< GaussianBasisSet > & bs, int shell) Add the omitted center using a basis set and the shell number. Parameters center The center number (between 0 and 3 inclusive). bs The basis set for this center. shell The shell number for this center. void sc::DerivCenters::add_omitted (int center, int atom) Add the omitted center using the atom number. Parameters center The center number (between 0 and 3 inclusive). atom The center within a GaussianBasisSet. int sc::DerivCenters::atom (int i) const [inline] Parameters i The computed center index (between 0 and n() - 1, inclusive). Returns The atom number. Referenced by sc::LocalTBGrad< T >::run(). int sc::DerivCenters::center (int i) const [inline] Parameters i The computed center index (between 0 and n() - 1, inclusive). Returns The center number (between 0 and 3, inclusive). int sc::DerivCenters::has_omitted_center () const [inline] Returns 1 if there is an omitted center, otherwise 0. int sc::DerivCenters::omitted_atom () const [inline] Returns The atom that is omitted from the integral buffer. Referenced by sc::LocalTBGrad< T >::run(). int sc::DerivCenters::omitted_center () const [inline] Returns The center for which integrals where not computed. Author Generated automatically by Doxygen for MPQC from the source code. Version 2.3.1 Thu Sep 3 2026 sc::DerivCenters(3)
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