AnalyticModel
Provides a symbolic representation of an analytically evaluatable Hamiltonian which can be used to get derived expressions to evaluate. Supplies methods to automatically run DVR and VPT calculations from the model specifications as well.
SympyExpr: SympyExpr
Potential: AnalyticPotentialConstructor
KE: AnalyticKineticEnergyConstructor
NamespaceContext: NamespaceContext
__init__(self, coordinates, potential, dipole=None, values=None, rotation=None):
@classmethod
from_potential(cls, potential, dipole=None, values=None, rotation=None):
@property
internal_coordinates(self):
@property
constants(self):
normal_modes(self, dimensionless=True):
to_normal_modes(self, dimensionless=True):
get_VPT_expansions(self, order=2, expansion_order=None, include_potential=None, include_gmatrix=None, include_pseudopotential=None, evaluate=True):
run_VPT(self, order=2, states=2, return_analyzer=True, expansion_order=None, include_potential=None, include_gmatrix=None, include_pseudopotential=None, atoms=None, coords=None, **kwargs):
@classmethod
prep_lambda_expr(cls, base_coords, expr, dummify=False, rewrite_trig=True):
@classmethod
lambdify(cls, coord_vec, expr, coordinate_transform=None, mode=None, dummify=False, rewrite_trig=True, lambdify_arrays=False):
wrap_function(self, expr, transform_coordinates=True, mode=None):
expand_potential(self, order, lambdify=True, evaluate=True, contract=True):
get_DVR_parameters(self, expansion_order=None, lambdify=True, evaluate='constants'):
setup_DVR(self, domain=None, divs=None, use_normal_modes=False, expansion_order=None, potential_function=None, **params):
evaluate(self, expr, mode='all', numericize=False):
@classmethod
parse_symbol(self, sym):
jacobian(self, order=0, evaluate=False, lambdify=False):
jacobian_inverse(self, order=0, evaluate=False):
g(self, order=0, evaluate=False, lambdify=False):
v(self, order=2, evaluate=False, lambdify=False):
vp(self, order=0, evaluate=False, lambdify=False):
mu(self, order=1, evaluate=False, lambdify=False):
morse(i, j, De=None, a=None, re=None, eq=None, w=None, wx=None):
Returns a fully symbolic form of a Morse potential
:returns:_
harmonic(*args, k=None, eq=None, qe=None):
Returns a fully symbolic form of a Morse potential
:returns:_
linear(*args, k=1, eq=None, xe=None):
Returns a fully symbolic form of a linear function
:returns:_
power(*args, k=1, eq=None, n=None, xe=None):
Returns a fully symbolic form of a linear function
:returns:_
sin(*args, eq=None, qe=None):
Returns a fully symbolic form of sin
:returns:_
cos(*args, eq=None, qe=None):
Returns a fully symbolic form of cos
:returns:_
@classmethod
sym(self, base, *args):
@classmethod
m(self, i):
@classmethod
r(self, i, j):
@classmethod
a(self, i, j, k):
@classmethod
t(self, i, j, k, l):
@classmethod
y(self, i, j, k, l):
convert(unit, target):
Converts base unit into target using the scraped NIST data
unit:Anytarget:Any:returns:_
@staticmethod
mass(atom):
molecular_potential(self, mol):
molecular_dipole(self, mol):
molecular_gmatrix(self, mol):