GaussianShell

class psi4.core.GaussianShell

Bases: pybind11_object

Class containing information about basis functions

Attributes Summary

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 Summary

coef(self, pi)	Return coefficient of the pi'th primitive
coord(self, arg0)	Returns ith coordinate this shell is on.
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

coord(self: psi4.core.GaussianShell, arg0: int) → float

Returns ith coordinate this shell is on.

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