Factory is a ctor helper.
◆ Factory() [1/5]
| mpqc::lcao::gaussian::Basis::Factory::Factory |
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delete |
◆ Factory() [2/5]
| mpqc::lcao::gaussian::Basis::Factory::Factory |
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Factory const & |
b | ) |
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default |
◆ Factory() [3/5]
| mpqc::lcao::gaussian::Basis::Factory::Factory |
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Factory && |
b | ) |
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default |
◆ Factory() [4/5]
| mpqc::lcao::gaussian::Basis::Factory::Factory |
( |
const KeyVal & |
kv | ) |
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KeyVal constructor for Basis::Factory.
- Parameters
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| kv | the KeyVal object will be queried for the following keywords:
| Keyword | Type | Default | Description |
name | string | none | The basis set name. See Libint2's basis set library for the available basis sets. |
cart | bool | see description | if set to false will make all basis functions to be solid harmonics; if set to true will make all basis functions to be Cartesian; if not provided will use the libint defaults for the given basis set |
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◆ Factory() [5/5]
| mpqc::lcao::gaussian::Basis::Factory::Factory |
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std::string const & |
default_name | ) |
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This ctor creates a Factory that will use default_name for all atoms.
◆ get_cluster_shells()
| std::vector< ShellVec > mpqc::lcao::gaussian::Basis::Factory::get_cluster_shells |
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Molecule const & |
mol | ) |
const |
Constructs a vector of ShellVecs.
Each ShellVec represents the shells for a cluster.
◆ get_flat_shells()
| ShellVec mpqc::lcao::gaussian::Basis::Factory::get_flat_shells |
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Molecule const & |
mol | ) |
const |
returns a single vector of all shells in the molecule
◆ name()
| const std::string& mpqc::lcao::gaussian::Basis::Factory::name |
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const |
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inline |
- Returns
- the basis set name
◆ operator=() [1/2]
| Factory& mpqc::lcao::gaussian::Basis::Factory::operator= |
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Factory && |
b | ) |
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default |
◆ operator=() [2/2]
| Factory& mpqc::lcao::gaussian::Basis::Factory::operator= |
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Factory const & |
b | ) |
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default |
The documentation for this class was generated from the following files:
