Basis set container class.
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#include <basisset.h>
List of all members.
Detailed Description
Basis set container class.
Reads the basis set from a checkpoint file object. Also reads the molecule from the checkpoint file storing the information in an internal Molecule class which can be accessed using molecule().
Constructor & Destructor Documentation
| BasisSet::BasisSet |
( |
shared_ptr< psi::Chkpt > |
chkpt, |
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std::string |
basiskey = "" | |
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) |
| | |
Constructor, reads in the basis set from the checkpoint file using basiskey
- Parameters:
-
| chkpt | Checkpoint library object that contains the basis set information. |
| basiskey | To load the default basis set leave this parameter empty. If an RI-basis is wanted pass "DF" |
| psi::BasisSet::BasisSet |
( |
const BasisSet & |
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) |
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Copy constructor, currently errors if used.
Member Function Documentation
| int psi::BasisSet::nprimitive |
( |
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) |
const [inline] |
Number of primitives.
- Returns:
- The total number of primitives in all contractions.
| int psi::BasisSet::max_nprimitive |
( |
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) |
const [inline] |
Maximum number of primitives in a shell. Examines each shell and find the shell with the maximum number of primitives returns that number of primitives.
- Returns:
- Maximum number of primitives.
| int psi::BasisSet::nshell |
( |
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) |
const [inline] |
Number of shells.
- Returns:
- Number of shells.
| int psi::BasisSet::nao |
( |
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) |
const [inline] |
Number of atomic orbitals (Cartesian).
- Returns:
- The number of atomic orbitals (Cartesian orbitals).
| int psi::BasisSet::nbf |
( |
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) |
const [inline] |
Number of basis functions (Spherical).
- Returns:
- The number of basis functions (Spherical).
| int psi::BasisSet::max_am |
( |
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) |
const [inline] |
Maximum angular momentum used in the basis set.
- Returns:
- Maximum angular momentum.
| bool psi::BasisSet::has_puream |
( |
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) |
const [inline] |
Spherical harmonics?
- Returns:
- true if using spherical harmonics
| shared_ptr<Molecule> psi::BasisSet::molecule |
( |
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) |
const [inline] |
Molecule this basis is for.
- Returns:
- Shared pointer to the molecule for this basis set.
| int psi::BasisSet::shell_to_function |
( |
int |
i |
) |
const [inline] |
Given a shell what is its first AO function
- Parameters:
-
- Returns:
- The function number for the first function for the i'th shell.
| int psi::BasisSet::shell_to_basis_function |
( |
int |
i |
) |
const [inline] |
Given a shell what is its first basis function (spherical) function
- Parameters:
-
- Returns:
- The function number for the first function for the i'th shell.
Return the si'th Gaussian shell
- Parameters:
-
- Returns:
- A shared pointer to the GaussianShell object for the i'th shell.
Returns i'th shell's transform object.
- Parameters:
-
- Returns:
- A SOTransformShell object that details how to transform from AO to SO.
Returns the transformation object for a given angular momentum. Used in ERIs.
- Parameters:
-
- Returns:
- A SphericalTransform object that details how to transfrom from AO to BF.
| const shared_ptr<SimpleMatrix> psi::BasisSet::uso_to_ao |
( |
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) |
const [inline] |
Returns the uso2ao_ matrix.
- Returns:
- The transformation matrix for USO to AO.
| const shared_ptr<SimpleMatrix> psi::BasisSet::uso_to_bf |
( |
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) |
const [inline] |
Returns the uso2bf_ matrix.
- Returns:
- The transformation matrix for USO to BF.
| shared_ptr< BasisSet > BasisSet::zero_basis_set |
( |
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) |
[static] |
Returns an empty basis set object.
Returns a BasisSet object that actually has a single s-function at the origin with an exponent of 0.0 and contraction of 1.0.
- Returns:
- A new empty BasisSet object.
The documentation for this class was generated from the following files:
