GaussianShell¶
- class psi4.core.GaussianShell¶
Bases:
pybind11_object
Class containing information about basis functions
Attributes Summary
The upper-case character symbol for the angular momentum of the given contraction
The angular momentum of the given contraction
The character symbol for the angular momentum of the given contraction
Basis function index where this shell starts.
Total number of basis functions if this shell was Cartesian
Returns atom number this shell is on
Total number of basis functions
The number of primitive gaussians
Methods Summary
coef
(self, pi)Return coefficient of the pi'th primitive
erd_coef
(self, pi)Return ERD normalized coefficient of pi'th primitive
exp
(self, prim)Returns the exponent of the given primitive
is_cartesian
(self)Returns true if the contraction is Cartesian
is_pure
(self)Returns true if the contraction is pure, i.e. a spherical harmonic basis function.
original_coef
(self, pi)Return unnormalized coefficient of the pi'th primitive
Attributes Documentation
- AMCHAR¶
The upper-case character symbol for the angular momentum of the given contraction
- am¶
The angular momentum of the given contraction
- amchar¶
The character symbol for the angular momentum of the given contraction
- function_index¶
Basis function index where this shell starts.
- ncartesian¶
Total number of basis functions if this shell was Cartesian
- ncenter¶
Returns atom number this shell is on
- nfunction¶
Total number of basis functions
- nprimitive¶
The number of primitive gaussians
Methods Documentation
- coef(self: psi4.core.GaussianShell, pi: int) float ¶
Return coefficient of the pi’th primitive
- erd_coef(self: psi4.core.GaussianShell, pi: int) float ¶
Return ERD normalized coefficient of pi’th primitive
- exp(self: psi4.core.GaussianShell, prim: int) float ¶
Returns the exponent of the given primitive
- is_cartesian(self: psi4.core.GaussianShell) bool ¶
Returns true if the contraction is Cartesian
- is_pure(self: psi4.core.GaussianShell) bool ¶
Returns true if the contraction is pure, i.e. a spherical harmonic basis function
- original_coef(self: psi4.core.GaussianShell, pi: int) float ¶
Return unnormalized coefficient of the pi’th primitive