DerivCenters keeps track the centers that derivatives are taken with respect to.
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#include <dercent.h>
List of all members.
Detailed Description
DerivCenters keeps track the centers that derivatives are taken with respect to.
Member Function Documentation
void sc::DerivCenters::add_center |
( |
int |
center, |
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const Ref< GaussianBasisSet > & |
bs, |
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int |
shell | |
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) |
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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, |
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int |
atom | |
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) |
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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, |
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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, |
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int |
atom | |
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) |
| | |
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] |
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 |
( |
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) |
const [inline] |
- Returns:
- 1 if there is an omitted center, otherwise 0.
int sc::DerivCenters::omitted_atom |
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const [inline] |
int sc::DerivCenters::omitted_center |
( |
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) |
const [inline] |
- Returns:
- The center for which integrals where not computed.
The documentation for this class was generated from the following file: