#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 | |||
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int | atom (int i) const | |||
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int | has_omitted_center () const | |||
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int | omitted_center () const | |||
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int | omitted_atom () const | |||
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void sc::DerivCenters::add_center | ( | int | center, | |
const Ref< GaussianBasisSet > & | bs, | |||
int | shell | |||
) |
Add a center using a basis set and the shell number.
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.
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.
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.
center | The center number (between 0 and 3 inclusive). | |
atom | The center within a GaussianBasisSet. |
int sc::DerivCenters::center | ( | int | i | ) | const [inline] |
i | The computed center index (between 0 and n() - 1, inclusive). |
int sc::DerivCenters::atom | ( | int | i | ) | const [inline] |
i | The computed center index (between 0 and n() - 1, inclusive). |