GaussianShell

class psi4.core.GaussianShell

Bases: 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: psi4.core.GaussianShell, …) Return coefficient of the pi’th primitive
erd_coef((self: psi4.core.GaussianShell, …) Return ERD normalized coefficient of pi’th primitive
exp((self: psi4.core.GaussianShell, …) Returns the exponent of the given primitive
is_cartesian(…) Returns true if the contraction is Cartesian
is_pure((self: psi4.core.GaussianShell) -> bool) Returns true if the contraction is pure, i.e.
original_coef(…) 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

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

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

function_index

Basis function index where this shell starts.

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

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

original_coef(self: psi4.core.GaussianShell, pi: int) → float

Return unnormalized coefficient of the pi’th primitive