DerivCenters keeps track the centers that derivatives are taken with respect to.
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#include <dercent.h>
DerivCenters keeps track the centers that derivatives are taken with respect to.
◆ add_center() [1/2]
void sc::DerivCenters::add_center |
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int | center, |
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const Ref< GaussianBasisSet > & | bs, |
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int | shell ) |
Add a center using a basis set and the shell number.
- Parameters
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center | The center number (between 0 and 3 inclusive). |
bs | The basis set for this center. |
shell | The shell number for this center. |
◆ add_center() [2/2]
void sc::DerivCenters::add_center |
( |
int | center, |
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int | atom ) |
Add a center using the atom number.
- Parameters
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center | The center number (between 0 and 3 inclusive). |
atom | The center within a GaussianBasisSet. |
◆ add_omitted() [1/2]
void sc::DerivCenters::add_omitted |
( |
int | center, |
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const Ref< GaussianBasisSet > & | bs, |
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int | shell ) |
Add the omitted center using a basis set and the shell number.
- Parameters
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center | The center number (between 0 and 3 inclusive). |
bs | The basis set for this center. |
shell | The shell number for this center. |
◆ add_omitted() [2/2]
void sc::DerivCenters::add_omitted |
( |
int | center, |
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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. |
◆ atom()
int sc::DerivCenters::atom |
( |
int | i | ) |
const |
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inline |
◆ center()
int sc::DerivCenters::center |
( |
int | i | ) |
const |
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inline |
- Parameters
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i | The computed center index (between 0 and n() - 1, inclusive). |
- Returns
- The center number (between 0 and 3, inclusive).
◆ has_omitted_center()
int sc::DerivCenters::has_omitted_center |
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const |
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inline |
- Returns
- 1 if there is an omitted center, otherwise 0.
◆ omitted_atom()
int sc::DerivCenters::omitted_atom |
( |
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const |
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inline |
◆ omitted_center()
int sc::DerivCenters::omitted_center |
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const |
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inline |
- Returns
- The center for which integrals where not computed.
The documentation for this class was generated from the following file: