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"""Quantum mechanical angular momemtum.""" |
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from sympy.concrete.summations import Sum |
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from sympy.core.add import Add |
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from sympy.core.containers import Tuple |
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from sympy.core.expr import Expr |
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from sympy.core.mul import Mul |
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from sympy.core.numbers import (I, Integer, Rational, pi) |
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from sympy.core.singleton import S |
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from sympy.core.symbol import (Dummy, symbols) |
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from sympy.core.sympify import sympify |
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from sympy.functions.combinatorial.factorials import (binomial, factorial) |
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from sympy.functions.elementary.exponential import exp |
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from sympy.functions.elementary.miscellaneous import sqrt |
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from sympy.functions.elementary.trigonometric import (cos, sin) |
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from sympy.simplify.simplify import simplify |
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from sympy.matrices import zeros |
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from sympy.printing.pretty.stringpict import prettyForm, stringPict |
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from sympy.printing.pretty.pretty_symbology import pretty_symbol |
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from sympy.physics.quantum.qexpr import QExpr |
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from sympy.physics.quantum.operator import (HermitianOperator, Operator, |
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UnitaryOperator) |
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from sympy.physics.quantum.state import Bra, Ket, State |
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from sympy.functions.special.tensor_functions import KroneckerDelta |
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from sympy.physics.quantum.constants import hbar |
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from sympy.physics.quantum.hilbert import ComplexSpace, DirectSumHilbertSpace |
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from sympy.physics.quantum.tensorproduct import TensorProduct |
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from sympy.physics.quantum.cg import CG |
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from sympy.physics.quantum.qapply import qapply |
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__all__ = [ |
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'm_values', |
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'Jplus', |
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'Jminus', |
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'Jx', |
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'Jy', |
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'Jz', |
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'J2', |
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'Rotation', |
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'WignerD', |
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'JxKet', |
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'JxBra', |
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'JyKet', |
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'JyBra', |
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'JzKet', |
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'JzBra', |
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'JzOp', |
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'J2Op', |
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'JxKetCoupled', |
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'JxBraCoupled', |
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'JyKetCoupled', |
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'JyBraCoupled', |
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'JzKetCoupled', |
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'JzBraCoupled', |
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'couple', |
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'uncouple' |
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] |
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def m_values(j): |
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j = sympify(j) |
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size = 2*j + 1 |
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if not size.is_Integer or not size > 0: |
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raise ValueError( |
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'Only integer or half-integer values allowed for j, got: : %r' % j |
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) |
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return size, [j - i for i in range(int(2*j + 1))] |
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class SpinOpBase: |
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"""Base class for spin operators.""" |
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@classmethod |
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def _eval_hilbert_space(cls, label): |
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return ComplexSpace(S.Infinity) |
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@property |
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def name(self): |
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return self.args[0] |
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def _print_contents(self, printer, *args): |
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return '%s%s' % (self.name, self._coord) |
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def _print_contents_pretty(self, printer, *args): |
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a = stringPict(str(self.name)) |
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b = stringPict(self._coord) |
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return self._print_subscript_pretty(a, b) |
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def _print_contents_latex(self, printer, *args): |
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return r'%s_%s' % ((self.name, self._coord)) |
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def _represent_base(self, basis, **options): |
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j = options.get('j', S.Half) |
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size, mvals = m_values(j) |
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result = zeros(size, size) |
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for p in range(size): |
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for q in range(size): |
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me = self.matrix_element(j, mvals[p], j, mvals[q]) |
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result[p, q] = me |
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return result |
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def _apply_op(self, ket, orig_basis, **options): |
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state = ket.rewrite(self.basis) |
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if isinstance(state, State): |
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ret = (hbar*state.m)*state |
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elif isinstance(state, Sum): |
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ret = self._apply_operator_Sum(state, **options) |
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else: |
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ret = qapply(self*state) |
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if ret == self*state: |
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raise NotImplementedError |
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return ret.rewrite(orig_basis) |
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def _apply_operator_JxKet(self, ket, **options): |
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return self._apply_op(ket, 'Jx', **options) |
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def _apply_operator_JxKetCoupled(self, ket, **options): |
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return self._apply_op(ket, 'Jx', **options) |
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def _apply_operator_JyKet(self, ket, **options): |
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return self._apply_op(ket, 'Jy', **options) |
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def _apply_operator_JyKetCoupled(self, ket, **options): |
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return self._apply_op(ket, 'Jy', **options) |
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def _apply_operator_JzKet(self, ket, **options): |
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return self._apply_op(ket, 'Jz', **options) |
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def _apply_operator_JzKetCoupled(self, ket, **options): |
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return self._apply_op(ket, 'Jz', **options) |
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def _apply_operator_TensorProduct(self, tp, **options): |
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if not isinstance(self, (JxOp, JyOp, JzOp)): |
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raise NotImplementedError |
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result = [] |
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for n in range(len(tp.args)): |
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arg = [] |
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arg.extend(tp.args[:n]) |
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arg.append(self._apply_operator(tp.args[n])) |
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arg.extend(tp.args[n + 1:]) |
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result.append(tp.__class__(*arg)) |
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return Add(*result).expand() |
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def _apply_operator_Sum(self, s, **options): |
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new_func = qapply(self*s.function) |
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if new_func == self*s.function: |
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raise NotImplementedError |
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return Sum(new_func, *s.limits) |
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def _eval_trace(self, **options): |
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return self._represent_default_basis().trace() |
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class JplusOp(SpinOpBase, Operator): |
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"""The J+ operator.""" |
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_coord = '+' |
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basis = 'Jz' |
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def _eval_commutator_JminusOp(self, other): |
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return 2*hbar*JzOp(self.name) |
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def _apply_operator_JzKet(self, ket, **options): |
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j = ket.j |
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m = ket.m |
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if m.is_Number and j.is_Number: |
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if m >= j: |
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return S.Zero |
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return hbar*sqrt(j*(j + S.One) - m*(m + S.One))*JzKet(j, m + S.One) |
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def _apply_operator_JzKetCoupled(self, ket, **options): |
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j = ket.j |
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m = ket.m |
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jn = ket.jn |
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coupling = ket.coupling |
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if m.is_Number and j.is_Number: |
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if m >= j: |
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return S.Zero |
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return hbar*sqrt(j*(j + S.One) - m*(m + S.One))*JzKetCoupled(j, m + S.One, jn, coupling) |
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def matrix_element(self, j, m, jp, mp): |
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result = hbar*sqrt(j*(j + S.One) - mp*(mp + S.One)) |
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result *= KroneckerDelta(m, mp + 1) |
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result *= KroneckerDelta(j, jp) |
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return result |
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def _represent_default_basis(self, **options): |
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return self._represent_JzOp(None, **options) |
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def _represent_JzOp(self, basis, **options): |
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return self._represent_base(basis, **options) |
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def _eval_rewrite_as_xyz(self, *args, **kwargs): |
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return JxOp(args[0]) + I*JyOp(args[0]) |
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class JminusOp(SpinOpBase, Operator): |
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"""The J- operator.""" |
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_coord = '-' |
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basis = 'Jz' |
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def _apply_operator_JzKet(self, ket, **options): |
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j = ket.j |
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m = ket.m |
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if m.is_Number and j.is_Number: |
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if m <= -j: |
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return S.Zero |
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return hbar*sqrt(j*(j + S.One) - m*(m - S.One))*JzKet(j, m - S.One) |
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def _apply_operator_JzKetCoupled(self, ket, **options): |
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j = ket.j |
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m = ket.m |
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jn = ket.jn |
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coupling = ket.coupling |
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if m.is_Number and j.is_Number: |
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if m <= -j: |
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return S.Zero |
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return hbar*sqrt(j*(j + S.One) - m*(m - S.One))*JzKetCoupled(j, m - S.One, jn, coupling) |
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def matrix_element(self, j, m, jp, mp): |
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result = hbar*sqrt(j*(j + S.One) - mp*(mp - S.One)) |
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result *= KroneckerDelta(m, mp - 1) |
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result *= KroneckerDelta(j, jp) |
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return result |
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def _represent_default_basis(self, **options): |
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return self._represent_JzOp(None, **options) |
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def _represent_JzOp(self, basis, **options): |
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return self._represent_base(basis, **options) |
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def _eval_rewrite_as_xyz(self, *args, **kwargs): |
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return JxOp(args[0]) - I*JyOp(args[0]) |
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class JxOp(SpinOpBase, HermitianOperator): |
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"""The Jx operator.""" |
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_coord = 'x' |
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basis = 'Jx' |
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def _eval_commutator_JyOp(self, other): |
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return I*hbar*JzOp(self.name) |
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def _eval_commutator_JzOp(self, other): |
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return -I*hbar*JyOp(self.name) |
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def _apply_operator_JzKet(self, ket, **options): |
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jp = JplusOp(self.name)._apply_operator_JzKet(ket, **options) |
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jm = JminusOp(self.name)._apply_operator_JzKet(ket, **options) |
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return (jp + jm)/Integer(2) |
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def _apply_operator_JzKetCoupled(self, ket, **options): |
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jp = JplusOp(self.name)._apply_operator_JzKetCoupled(ket, **options) |
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jm = JminusOp(self.name)._apply_operator_JzKetCoupled(ket, **options) |
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return (jp + jm)/Integer(2) |
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def _represent_default_basis(self, **options): |
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return self._represent_JzOp(None, **options) |
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def _represent_JzOp(self, basis, **options): |
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jp = JplusOp(self.name)._represent_JzOp(basis, **options) |
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jm = JminusOp(self.name)._represent_JzOp(basis, **options) |
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return (jp + jm)/Integer(2) |
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def _eval_rewrite_as_plusminus(self, *args, **kwargs): |
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return (JplusOp(args[0]) + JminusOp(args[0]))/2 |
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class JyOp(SpinOpBase, HermitianOperator): |
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"""The Jy operator.""" |
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_coord = 'y' |
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basis = 'Jy' |
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def _eval_commutator_JzOp(self, other): |
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return I*hbar*JxOp(self.name) |
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def _eval_commutator_JxOp(self, other): |
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return -I*hbar*J2Op(self.name) |
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def _apply_operator_JzKet(self, ket, **options): |
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jp = JplusOp(self.name)._apply_operator_JzKet(ket, **options) |
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jm = JminusOp(self.name)._apply_operator_JzKet(ket, **options) |
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return (jp - jm)/(Integer(2)*I) |
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def _apply_operator_JzKetCoupled(self, ket, **options): |
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jp = JplusOp(self.name)._apply_operator_JzKetCoupled(ket, **options) |
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jm = JminusOp(self.name)._apply_operator_JzKetCoupled(ket, **options) |
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return (jp - jm)/(Integer(2)*I) |
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def _represent_default_basis(self, **options): |
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return self._represent_JzOp(None, **options) |
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def _represent_JzOp(self, basis, **options): |
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jp = JplusOp(self.name)._represent_JzOp(basis, **options) |
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jm = JminusOp(self.name)._represent_JzOp(basis, **options) |
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return (jp - jm)/(Integer(2)*I) |
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def _eval_rewrite_as_plusminus(self, *args, **kwargs): |
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return (JplusOp(args[0]) - JminusOp(args[0]))/(2*I) |
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class JzOp(SpinOpBase, HermitianOperator): |
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"""The Jz operator.""" |
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_coord = 'z' |
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basis = 'Jz' |
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def _eval_commutator_JxOp(self, other): |
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return I*hbar*JyOp(self.name) |
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def _eval_commutator_JyOp(self, other): |
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return -I*hbar*JxOp(self.name) |
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def _eval_commutator_JplusOp(self, other): |
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return hbar*JplusOp(self.name) |
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def _eval_commutator_JminusOp(self, other): |
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return -hbar*JminusOp(self.name) |
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def matrix_element(self, j, m, jp, mp): |
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result = hbar*mp |
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result *= KroneckerDelta(m, mp) |
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result *= KroneckerDelta(j, jp) |
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return result |
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def _represent_default_basis(self, **options): |
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return self._represent_JzOp(None, **options) |
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def _represent_JzOp(self, basis, **options): |
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return self._represent_base(basis, **options) |
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class J2Op(SpinOpBase, HermitianOperator): |
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"""The J^2 operator.""" |
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_coord = '2' |
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def _eval_commutator_JxOp(self, other): |
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return S.Zero |
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def _eval_commutator_JyOp(self, other): |
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return S.Zero |
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def _eval_commutator_JzOp(self, other): |
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return S.Zero |
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def _eval_commutator_JplusOp(self, other): |
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return S.Zero |
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def _eval_commutator_JminusOp(self, other): |
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return S.Zero |
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def _apply_operator_JxKet(self, ket, **options): |
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j = ket.j |
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return hbar**2*j*(j + 1)*ket |
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def _apply_operator_JxKetCoupled(self, ket, **options): |
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j = ket.j |
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return hbar**2*j*(j + 1)*ket |
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def _apply_operator_JyKet(self, ket, **options): |
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j = ket.j |
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return hbar**2*j*(j + 1)*ket |
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def _apply_operator_JyKetCoupled(self, ket, **options): |
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j = ket.j |
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return hbar**2*j*(j + 1)*ket |
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def _apply_operator_JzKet(self, ket, **options): |
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j = ket.j |
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return hbar**2*j*(j + 1)*ket |
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def _apply_operator_JzKetCoupled(self, ket, **options): |
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j = ket.j |
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return hbar**2*j*(j + 1)*ket |
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def matrix_element(self, j, m, jp, mp): |
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result = (hbar**2)*j*(j + 1) |
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result *= KroneckerDelta(m, mp) |
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result *= KroneckerDelta(j, jp) |
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return result |
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def _represent_default_basis(self, **options): |
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return self._represent_JzOp(None, **options) |
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def _represent_JzOp(self, basis, **options): |
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return self._represent_base(basis, **options) |
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def _print_contents_pretty(self, printer, *args): |
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a = prettyForm(str(self.name)) |
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b = prettyForm('2') |
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return a**b |
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def _print_contents_latex(self, printer, *args): |
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return r'%s^2' % str(self.name) |
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def _eval_rewrite_as_xyz(self, *args, **kwargs): |
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return JxOp(args[0])**2 + JyOp(args[0])**2 + JzOp(args[0])**2 |
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def _eval_rewrite_as_plusminus(self, *args, **kwargs): |
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a = args[0] |
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return JzOp(a)**2 + \ |
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S.Half*(JplusOp(a)*JminusOp(a) + JminusOp(a)*JplusOp(a)) |
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class Rotation(UnitaryOperator): |
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"""Wigner D operator in terms of Euler angles. |
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Defines the rotation operator in terms of the Euler angles defined by |
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the z-y-z convention for a passive transformation. That is the coordinate |
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axes are rotated first about the z-axis, giving the new x'-y'-z' axes. Then |
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this new coordinate system is rotated about the new y'-axis, giving new |
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x''-y''-z'' axes. Then this new coordinate system is rotated about the |
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z''-axis. Conventions follow those laid out in [1]_. |
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Parameters |
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========== |
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alpha : Number, Symbol |
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First Euler Angle |
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beta : Number, Symbol |
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Second Euler angle |
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gamma : Number, Symbol |
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Third Euler angle |
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Examples |
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======== |
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A simple example rotation operator: |
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>>> from sympy import pi |
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>>> from sympy.physics.quantum.spin import Rotation |
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>>> Rotation(pi, 0, pi/2) |
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R(pi,0,pi/2) |
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With symbolic Euler angles and calculating the inverse rotation operator: |
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>>> from sympy import symbols |
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>>> a, b, c = symbols('a b c') |
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>>> Rotation(a, b, c) |
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R(a,b,c) |
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>>> Rotation(a, b, c).inverse() |
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R(-c,-b,-a) |
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See Also |
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======== |
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WignerD: Symbolic Wigner-D function |
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D: Wigner-D function |
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d: Wigner small-d function |
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References |
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========== |
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.. [1] Varshalovich, D A, Quantum Theory of Angular Momentum. 1988. |
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""" |
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@classmethod |
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def _eval_args(cls, args): |
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args = QExpr._eval_args(args) |
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if len(args) != 3: |
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raise ValueError('3 Euler angles required, got: %r' % args) |
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return args |
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@classmethod |
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def _eval_hilbert_space(cls, label): |
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return ComplexSpace(S.Infinity) |
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@property |
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def alpha(self): |
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return self.label[0] |
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@property |
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def beta(self): |
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return self.label[1] |
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@property |
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def gamma(self): |
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return self.label[2] |
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def _print_operator_name(self, printer, *args): |
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return 'R' |
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def _print_operator_name_pretty(self, printer, *args): |
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if printer._use_unicode: |
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return prettyForm('\N{SCRIPT CAPITAL R}' + ' ') |
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else: |
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return prettyForm("R ") |
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def _print_operator_name_latex(self, printer, *args): |
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return r'\mathcal{R}' |
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def _eval_inverse(self): |
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return Rotation(-self.gamma, -self.beta, -self.alpha) |
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@classmethod |
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def D(cls, j, m, mp, alpha, beta, gamma): |
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"""Wigner D-function. |
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Returns an instance of the WignerD class corresponding to the Wigner-D |
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function specified by the parameters. |
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Parameters |
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=========== |
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j : Number |
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Total angular momentum |
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m : Number |
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Eigenvalue of angular momentum along axis after rotation |
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mp : Number |
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Eigenvalue of angular momentum along rotated axis |
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alpha : Number, Symbol |
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First Euler angle of rotation |
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beta : Number, Symbol |
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Second Euler angle of rotation |
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gamma : Number, Symbol |
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Third Euler angle of rotation |
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Examples |
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======== |
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Return the Wigner-D matrix element for a defined rotation, both |
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numerical and symbolic: |
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>>> from sympy.physics.quantum.spin import Rotation |
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>>> from sympy import pi, symbols |
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>>> alpha, beta, gamma = symbols('alpha beta gamma') |
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>>> Rotation.D(1, 1, 0,pi, pi/2,-pi) |
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WignerD(1, 1, 0, pi, pi/2, -pi) |
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See Also |
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======== |
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WignerD: Symbolic Wigner-D function |
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""" |
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return WignerD(j, m, mp, alpha, beta, gamma) |
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@classmethod |
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def d(cls, j, m, mp, beta): |
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"""Wigner small-d function. |
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|
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Returns an instance of the WignerD class corresponding to the Wigner-D |
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function specified by the parameters with the alpha and gamma angles |
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given as 0. |
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Parameters |
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=========== |
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j : Number |
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Total angular momentum |
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m : Number |
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Eigenvalue of angular momentum along axis after rotation |
|
mp : Number |
|
Eigenvalue of angular momentum along rotated axis |
|
beta : Number, Symbol |
|
Second Euler angle of rotation |
|
|
|
Examples |
|
======== |
|
|
|
Return the Wigner-D matrix element for a defined rotation, both |
|
numerical and symbolic: |
|
|
|
>>> from sympy.physics.quantum.spin import Rotation |
|
>>> from sympy import pi, symbols |
|
>>> beta = symbols('beta') |
|
>>> Rotation.d(1, 1, 0, pi/2) |
|
WignerD(1, 1, 0, 0, pi/2, 0) |
|
|
|
See Also |
|
======== |
|
|
|
WignerD: Symbolic Wigner-D function |
|
|
|
""" |
|
return WignerD(j, m, mp, 0, beta, 0) |
|
|
|
def matrix_element(self, j, m, jp, mp): |
|
result = self.__class__.D( |
|
jp, m, mp, self.alpha, self.beta, self.gamma |
|
) |
|
result *= KroneckerDelta(j, jp) |
|
return result |
|
|
|
def _represent_base(self, basis, **options): |
|
j = sympify(options.get('j', S.Half)) |
|
|
|
evaluate = sympify(options.get('doit')) |
|
size, mvals = m_values(j) |
|
result = zeros(size, size) |
|
for p in range(size): |
|
for q in range(size): |
|
me = self.matrix_element(j, mvals[p], j, mvals[q]) |
|
if evaluate: |
|
result[p, q] = me.doit() |
|
else: |
|
result[p, q] = me |
|
return result |
|
|
|
def _represent_default_basis(self, **options): |
|
return self._represent_JzOp(None, **options) |
|
|
|
def _represent_JzOp(self, basis, **options): |
|
return self._represent_base(basis, **options) |
|
|
|
def _apply_operator_uncoupled(self, state, ket, *, dummy=True, **options): |
|
a = self.alpha |
|
b = self.beta |
|
g = self.gamma |
|
j = ket.j |
|
m = ket.m |
|
if j.is_number: |
|
s = [] |
|
size = m_values(j) |
|
sz = size[1] |
|
for mp in sz: |
|
r = Rotation.D(j, m, mp, a, b, g) |
|
z = r.doit() |
|
s.append(z*state(j, mp)) |
|
return Add(*s) |
|
else: |
|
if dummy: |
|
mp = Dummy('mp') |
|
else: |
|
mp = symbols('mp') |
|
return Sum(Rotation.D(j, m, mp, a, b, g)*state(j, mp), (mp, -j, j)) |
|
|
|
def _apply_operator_JxKet(self, ket, **options): |
|
return self._apply_operator_uncoupled(JxKet, ket, **options) |
|
|
|
def _apply_operator_JyKet(self, ket, **options): |
|
return self._apply_operator_uncoupled(JyKet, ket, **options) |
|
|
|
def _apply_operator_JzKet(self, ket, **options): |
|
return self._apply_operator_uncoupled(JzKet, ket, **options) |
|
|
|
def _apply_operator_coupled(self, state, ket, *, dummy=True, **options): |
|
a = self.alpha |
|
b = self.beta |
|
g = self.gamma |
|
j = ket.j |
|
m = ket.m |
|
jn = ket.jn |
|
coupling = ket.coupling |
|
if j.is_number: |
|
s = [] |
|
size = m_values(j) |
|
sz = size[1] |
|
for mp in sz: |
|
r = Rotation.D(j, m, mp, a, b, g) |
|
z = r.doit() |
|
s.append(z*state(j, mp, jn, coupling)) |
|
return Add(*s) |
|
else: |
|
if dummy: |
|
mp = Dummy('mp') |
|
else: |
|
mp = symbols('mp') |
|
return Sum(Rotation.D(j, m, mp, a, b, g)*state( |
|
j, mp, jn, coupling), (mp, -j, j)) |
|
|
|
def _apply_operator_JxKetCoupled(self, ket, **options): |
|
return self._apply_operator_coupled(JxKetCoupled, ket, **options) |
|
|
|
def _apply_operator_JyKetCoupled(self, ket, **options): |
|
return self._apply_operator_coupled(JyKetCoupled, ket, **options) |
|
|
|
def _apply_operator_JzKetCoupled(self, ket, **options): |
|
return self._apply_operator_coupled(JzKetCoupled, ket, **options) |
|
|
|
class WignerD(Expr): |
|
r"""Wigner-D function |
|
|
|
The Wigner D-function gives the matrix elements of the rotation |
|
operator in the jm-representation. For the Euler angles `\alpha`, |
|
`\beta`, `\gamma`, the D-function is defined such that: |
|
|
|
.. math :: |
|
<j,m| \mathcal{R}(\alpha, \beta, \gamma ) |j',m'> = \delta_{jj'} D(j, m, m', \alpha, \beta, \gamma) |
|
|
|
Where the rotation operator is as defined by the Rotation class [1]_. |
|
|
|
The Wigner D-function defined in this way gives: |
|
|
|
.. math :: |
|
D(j, m, m', \alpha, \beta, \gamma) = e^{-i m \alpha} d(j, m, m', \beta) e^{-i m' \gamma} |
|
|
|
Where d is the Wigner small-d function, which is given by Rotation.d. |
|
|
|
The Wigner small-d function gives the component of the Wigner |
|
D-function that is determined by the second Euler angle. That is the |
|
Wigner D-function is: |
|
|
|
.. math :: |
|
D(j, m, m', \alpha, \beta, \gamma) = e^{-i m \alpha} d(j, m, m', \beta) e^{-i m' \gamma} |
|
|
|
Where d is the small-d function. The Wigner D-function is given by |
|
Rotation.D. |
|
|
|
Note that to evaluate the D-function, the j, m and mp parameters must |
|
be integer or half integer numbers. |
|
|
|
Parameters |
|
========== |
|
|
|
j : Number |
|
Total angular momentum |
|
m : Number |
|
Eigenvalue of angular momentum along axis after rotation |
|
mp : Number |
|
Eigenvalue of angular momentum along rotated axis |
|
alpha : Number, Symbol |
|
First Euler angle of rotation |
|
beta : Number, Symbol |
|
Second Euler angle of rotation |
|
gamma : Number, Symbol |
|
Third Euler angle of rotation |
|
|
|
Examples |
|
======== |
|
|
|
Evaluate the Wigner-D matrix elements of a simple rotation: |
|
|
|
>>> from sympy.physics.quantum.spin import Rotation |
|
>>> from sympy import pi |
|
>>> rot = Rotation.D(1, 1, 0, pi, pi/2, 0) |
|
>>> rot |
|
WignerD(1, 1, 0, pi, pi/2, 0) |
|
>>> rot.doit() |
|
sqrt(2)/2 |
|
|
|
Evaluate the Wigner-d matrix elements of a simple rotation |
|
|
|
>>> rot = Rotation.d(1, 1, 0, pi/2) |
|
>>> rot |
|
WignerD(1, 1, 0, 0, pi/2, 0) |
|
>>> rot.doit() |
|
-sqrt(2)/2 |
|
|
|
See Also |
|
======== |
|
|
|
Rotation: Rotation operator |
|
|
|
References |
|
========== |
|
|
|
.. [1] Varshalovich, D A, Quantum Theory of Angular Momentum. 1988. |
|
""" |
|
|
|
is_commutative = True |
|
|
|
def __new__(cls, *args, **hints): |
|
if not len(args) == 6: |
|
raise ValueError('6 parameters expected, got %s' % args) |
|
args = sympify(args) |
|
evaluate = hints.get('evaluate', False) |
|
if evaluate: |
|
return Expr.__new__(cls, *args)._eval_wignerd() |
|
return Expr.__new__(cls, *args) |
|
|
|
@property |
|
def j(self): |
|
return self.args[0] |
|
|
|
@property |
|
def m(self): |
|
return self.args[1] |
|
|
|
@property |
|
def mp(self): |
|
return self.args[2] |
|
|
|
@property |
|
def alpha(self): |
|
return self.args[3] |
|
|
|
@property |
|
def beta(self): |
|
return self.args[4] |
|
|
|
@property |
|
def gamma(self): |
|
return self.args[5] |
|
|
|
def _latex(self, printer, *args): |
|
if self.alpha == 0 and self.gamma == 0: |
|
return r'd^{%s}_{%s,%s}\left(%s\right)' % \ |
|
( |
|
printer._print(self.j), printer._print( |
|
self.m), printer._print(self.mp), |
|
printer._print(self.beta) ) |
|
return r'D^{%s}_{%s,%s}\left(%s,%s,%s\right)' % \ |
|
( |
|
printer._print( |
|
self.j), printer._print(self.m), printer._print(self.mp), |
|
printer._print(self.alpha), printer._print(self.beta), printer._print(self.gamma) ) |
|
|
|
def _pretty(self, printer, *args): |
|
top = printer._print(self.j) |
|
|
|
bot = printer._print(self.m) |
|
bot = prettyForm(*bot.right(',')) |
|
bot = prettyForm(*bot.right(printer._print(self.mp))) |
|
|
|
pad = max(top.width(), bot.width()) |
|
top = prettyForm(*top.left(' ')) |
|
bot = prettyForm(*bot.left(' ')) |
|
if pad > top.width(): |
|
top = prettyForm(*top.right(' '*(pad - top.width()))) |
|
if pad > bot.width(): |
|
bot = prettyForm(*bot.right(' '*(pad - bot.width()))) |
|
if self.alpha == 0 and self.gamma == 0: |
|
args = printer._print(self.beta) |
|
s = stringPict('d' + ' '*pad) |
|
else: |
|
args = printer._print(self.alpha) |
|
args = prettyForm(*args.right(',')) |
|
args = prettyForm(*args.right(printer._print(self.beta))) |
|
args = prettyForm(*args.right(',')) |
|
args = prettyForm(*args.right(printer._print(self.gamma))) |
|
|
|
s = stringPict('D' + ' '*pad) |
|
|
|
args = prettyForm(*args.parens()) |
|
s = prettyForm(*s.above(top)) |
|
s = prettyForm(*s.below(bot)) |
|
s = prettyForm(*s.right(args)) |
|
return s |
|
|
|
def doit(self, **hints): |
|
hints['evaluate'] = True |
|
return WignerD(*self.args, **hints) |
|
|
|
def _eval_wignerd(self): |
|
j = self.j |
|
m = self.m |
|
mp = self.mp |
|
alpha = self.alpha |
|
beta = self.beta |
|
gamma = self.gamma |
|
if alpha == 0 and beta == 0 and gamma == 0: |
|
return KroneckerDelta(m, mp) |
|
if not j.is_number: |
|
raise ValueError( |
|
'j parameter must be numerical to evaluate, got %s' % j) |
|
r = 0 |
|
if beta == pi/2: |
|
|
|
|
|
for k in range(2*j + 1): |
|
if k > j + mp or k > j - m or k < mp - m: |
|
continue |
|
r += (S.NegativeOne)**k*binomial(j + mp, k)*binomial(j - mp, k + m - mp) |
|
r *= (S.NegativeOne)**(m - mp) / 2**j*sqrt(factorial(j + m) * |
|
factorial(j - m) / (factorial(j + mp)*factorial(j - mp))) |
|
else: |
|
|
|
|
|
|
|
|
|
|
|
|
|
size, mvals = m_values(j) |
|
for mpp in mvals: |
|
r += Rotation.d(j, m, mpp, pi/2).doit()*(cos(-mpp*beta) + I*sin(-mpp*beta))*\ |
|
Rotation.d(j, mpp, -mp, pi/2).doit() |
|
|
|
|
|
|
|
|
|
r = r*I**(2*j - m - mp)*(-1)**(2*m) |
|
|
|
r = simplify(r) |
|
r *= exp(-I*m*alpha)*exp(-I*mp*gamma) |
|
return r |
|
|
|
|
|
Jx = JxOp('J') |
|
Jy = JyOp('J') |
|
Jz = JzOp('J') |
|
J2 = J2Op('J') |
|
Jplus = JplusOp('J') |
|
Jminus = JminusOp('J') |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
class SpinState(State): |
|
"""Base class for angular momentum states.""" |
|
|
|
_label_separator = ',' |
|
|
|
def __new__(cls, j, m): |
|
j = sympify(j) |
|
m = sympify(m) |
|
if j.is_number: |
|
if 2*j != int(2*j): |
|
raise ValueError( |
|
'j must be integer or half-integer, got: %s' % j) |
|
if j < 0: |
|
raise ValueError('j must be >= 0, got: %s' % j) |
|
if m.is_number: |
|
if 2*m != int(2*m): |
|
raise ValueError( |
|
'm must be integer or half-integer, got: %s' % m) |
|
if j.is_number and m.is_number: |
|
if abs(m) > j: |
|
raise ValueError('Allowed values for m are -j <= m <= j, got j, m: %s, %s' % (j, m)) |
|
if int(j - m) != j - m: |
|
raise ValueError('Both j and m must be integer or half-integer, got j, m: %s, %s' % (j, m)) |
|
return State.__new__(cls, j, m) |
|
|
|
@property |
|
def j(self): |
|
return self.label[0] |
|
|
|
@property |
|
def m(self): |
|
return self.label[1] |
|
|
|
@classmethod |
|
def _eval_hilbert_space(cls, label): |
|
return ComplexSpace(2*label[0] + 1) |
|
|
|
def _represent_base(self, **options): |
|
j = self.j |
|
m = self.m |
|
alpha = sympify(options.get('alpha', 0)) |
|
beta = sympify(options.get('beta', 0)) |
|
gamma = sympify(options.get('gamma', 0)) |
|
size, mvals = m_values(j) |
|
result = zeros(size, 1) |
|
|
|
for p, mval in enumerate(mvals): |
|
if m.is_number: |
|
result[p, 0] = Rotation.D( |
|
self.j, mval, self.m, alpha, beta, gamma).doit() |
|
else: |
|
result[p, 0] = Rotation.D(self.j, mval, |
|
self.m, alpha, beta, gamma) |
|
return result |
|
|
|
def _eval_rewrite_as_Jx(self, *args, **options): |
|
if isinstance(self, Bra): |
|
return self._rewrite_basis(Jx, JxBra, **options) |
|
return self._rewrite_basis(Jx, JxKet, **options) |
|
|
|
def _eval_rewrite_as_Jy(self, *args, **options): |
|
if isinstance(self, Bra): |
|
return self._rewrite_basis(Jy, JyBra, **options) |
|
return self._rewrite_basis(Jy, JyKet, **options) |
|
|
|
def _eval_rewrite_as_Jz(self, *args, **options): |
|
if isinstance(self, Bra): |
|
return self._rewrite_basis(Jz, JzBra, **options) |
|
return self._rewrite_basis(Jz, JzKet, **options) |
|
|
|
def _rewrite_basis(self, basis, evect, **options): |
|
from sympy.physics.quantum.represent import represent |
|
j = self.j |
|
args = self.args[2:] |
|
if j.is_number: |
|
if isinstance(self, CoupledSpinState): |
|
if j == int(j): |
|
start = j**2 |
|
else: |
|
start = (2*j - 1)*(2*j + 1)/4 |
|
else: |
|
start = 0 |
|
vect = represent(self, basis=basis, **options) |
|
result = Add( |
|
*[vect[start + i]*evect(j, j - i, *args) for i in range(2*j + 1)]) |
|
if isinstance(self, CoupledSpinState) and options.get('coupled') is False: |
|
return uncouple(result) |
|
return result |
|
else: |
|
i = 0 |
|
mi = symbols('mi') |
|
|
|
while self.subs(mi, 0) != self: |
|
i += 1 |
|
mi = symbols('mi%d' % i) |
|
break |
|
|
|
if isinstance(self, CoupledSpinState): |
|
test_args = (0, mi, (0, 0)) |
|
else: |
|
test_args = (0, mi) |
|
if isinstance(self, Ket): |
|
angles = represent( |
|
self.__class__(*test_args), basis=basis)[0].args[3:6] |
|
else: |
|
angles = represent(self.__class__( |
|
*test_args), basis=basis)[0].args[0].args[3:6] |
|
if angles == (0, 0, 0): |
|
return self |
|
else: |
|
state = evect(j, mi, *args) |
|
lt = Rotation.D(j, mi, self.m, *angles) |
|
return Sum(lt*state, (mi, -j, j)) |
|
|
|
def _eval_innerproduct_JxBra(self, bra, **hints): |
|
result = KroneckerDelta(self.j, bra.j) |
|
if bra.dual_class() is not self.__class__: |
|
result *= self._represent_JxOp(None)[bra.j - bra.m] |
|
else: |
|
result *= KroneckerDelta( |
|
self.j, bra.j)*KroneckerDelta(self.m, bra.m) |
|
return result |
|
|
|
def _eval_innerproduct_JyBra(self, bra, **hints): |
|
result = KroneckerDelta(self.j, bra.j) |
|
if bra.dual_class() is not self.__class__: |
|
result *= self._represent_JyOp(None)[bra.j - bra.m] |
|
else: |
|
result *= KroneckerDelta( |
|
self.j, bra.j)*KroneckerDelta(self.m, bra.m) |
|
return result |
|
|
|
def _eval_innerproduct_JzBra(self, bra, **hints): |
|
result = KroneckerDelta(self.j, bra.j) |
|
if bra.dual_class() is not self.__class__: |
|
result *= self._represent_JzOp(None)[bra.j - bra.m] |
|
else: |
|
result *= KroneckerDelta( |
|
self.j, bra.j)*KroneckerDelta(self.m, bra.m) |
|
return result |
|
|
|
def _eval_trace(self, bra, **hints): |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
return (bra*self).doit() |
|
|
|
|
|
class JxKet(SpinState, Ket): |
|
"""Eigenket of Jx. |
|
|
|
See JzKet for the usage of spin eigenstates. |
|
|
|
See Also |
|
======== |
|
|
|
JzKet: Usage of spin states |
|
|
|
""" |
|
|
|
@classmethod |
|
def dual_class(self): |
|
return JxBra |
|
|
|
@classmethod |
|
def coupled_class(self): |
|
return JxKetCoupled |
|
|
|
def _represent_default_basis(self, **options): |
|
return self._represent_JxOp(None, **options) |
|
|
|
def _represent_JxOp(self, basis, **options): |
|
return self._represent_base(**options) |
|
|
|
def _represent_JyOp(self, basis, **options): |
|
return self._represent_base(alpha=pi*Rational(3, 2), **options) |
|
|
|
def _represent_JzOp(self, basis, **options): |
|
return self._represent_base(beta=pi/2, **options) |
|
|
|
|
|
class JxBra(SpinState, Bra): |
|
"""Eigenbra of Jx. |
|
|
|
See JzKet for the usage of spin eigenstates. |
|
|
|
See Also |
|
======== |
|
|
|
JzKet: Usage of spin states |
|
|
|
""" |
|
|
|
@classmethod |
|
def dual_class(self): |
|
return JxKet |
|
|
|
@classmethod |
|
def coupled_class(self): |
|
return JxBraCoupled |
|
|
|
|
|
class JyKet(SpinState, Ket): |
|
"""Eigenket of Jy. |
|
|
|
See JzKet for the usage of spin eigenstates. |
|
|
|
See Also |
|
======== |
|
|
|
JzKet: Usage of spin states |
|
|
|
""" |
|
|
|
@classmethod |
|
def dual_class(self): |
|
return JyBra |
|
|
|
@classmethod |
|
def coupled_class(self): |
|
return JyKetCoupled |
|
|
|
def _represent_default_basis(self, **options): |
|
return self._represent_JyOp(None, **options) |
|
|
|
def _represent_JxOp(self, basis, **options): |
|
return self._represent_base(gamma=pi/2, **options) |
|
|
|
def _represent_JyOp(self, basis, **options): |
|
return self._represent_base(**options) |
|
|
|
def _represent_JzOp(self, basis, **options): |
|
return self._represent_base(alpha=pi*Rational(3, 2), beta=-pi/2, gamma=pi/2, **options) |
|
|
|
|
|
class JyBra(SpinState, Bra): |
|
"""Eigenbra of Jy. |
|
|
|
See JzKet for the usage of spin eigenstates. |
|
|
|
See Also |
|
======== |
|
|
|
JzKet: Usage of spin states |
|
|
|
""" |
|
|
|
@classmethod |
|
def dual_class(self): |
|
return JyKet |
|
|
|
@classmethod |
|
def coupled_class(self): |
|
return JyBraCoupled |
|
|
|
|
|
class JzKet(SpinState, Ket): |
|
"""Eigenket of Jz. |
|
|
|
Spin state which is an eigenstate of the Jz operator. Uncoupled states, |
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that is states representing the interaction of multiple separate spin |
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states, are defined as a tensor product of states. |
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Parameters |
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========== |
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j : Number, Symbol |
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Total spin angular momentum |
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m : Number, Symbol |
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Eigenvalue of the Jz spin operator |
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Examples |
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======== |
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*Normal States:* |
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|
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Defining simple spin states, both numerical and symbolic: |
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|
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>>> from sympy.physics.quantum.spin import JzKet, JxKet |
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>>> from sympy import symbols |
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>>> JzKet(1, 0) |
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|1,0> |
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>>> j, m = symbols('j m') |
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>>> JzKet(j, m) |
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|j,m> |
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Rewriting the JzKet in terms of eigenkets of the Jx operator: |
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Note: that the resulting eigenstates are JxKet's |
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|
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>>> JzKet(1,1).rewrite("Jx") |
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|1,-1>/2 - sqrt(2)*|1,0>/2 + |1,1>/2 |
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|
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Get the vector representation of a state in terms of the basis elements |
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of the Jx operator: |
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|
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>>> from sympy.physics.quantum.represent import represent |
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>>> from sympy.physics.quantum.spin import Jx, Jz |
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>>> represent(JzKet(1,-1), basis=Jx) |
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Matrix([ |
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[ 1/2], |
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[sqrt(2)/2], |
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[ 1/2]]) |
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Apply innerproducts between states: |
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|
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>>> from sympy.physics.quantum.innerproduct import InnerProduct |
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>>> from sympy.physics.quantum.spin import JxBra |
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>>> i = InnerProduct(JxBra(1,1), JzKet(1,1)) |
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>>> i |
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<1,1|1,1> |
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>>> i.doit() |
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1/2 |
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*Uncoupled States:* |
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|
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Define an uncoupled state as a TensorProduct between two Jz eigenkets: |
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>>> from sympy.physics.quantum.tensorproduct import TensorProduct |
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>>> j1,m1,j2,m2 = symbols('j1 m1 j2 m2') |
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>>> TensorProduct(JzKet(1,0), JzKet(1,1)) |
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|1,0>x|1,1> |
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>>> TensorProduct(JzKet(j1,m1), JzKet(j2,m2)) |
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|j1,m1>x|j2,m2> |
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A TensorProduct can be rewritten, in which case the eigenstates that make |
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up the tensor product is rewritten to the new basis: |
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|
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>>> TensorProduct(JzKet(1,1),JxKet(1,1)).rewrite('Jz') |
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|1,1>x|1,-1>/2 + sqrt(2)*|1,1>x|1,0>/2 + |1,1>x|1,1>/2 |
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|
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The represent method for TensorProduct's gives the vector representation of |
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the state. Note that the state in the product basis is the equivalent of the |
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tensor product of the vector representation of the component eigenstates: |
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|
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>>> represent(TensorProduct(JzKet(1,0),JzKet(1,1))) |
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Matrix([ |
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[0], |
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[0], |
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[0], |
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[1], |
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[0], |
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[0], |
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[0], |
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[0], |
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[0]]) |
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>>> represent(TensorProduct(JzKet(1,1),JxKet(1,1)), basis=Jz) |
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Matrix([ |
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[ 1/2], |
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[sqrt(2)/2], |
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[ 1/2], |
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[ 0], |
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[ 0], |
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[ 0], |
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[ 0], |
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[ 0], |
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[ 0]]) |
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See Also |
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======== |
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|
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JzKetCoupled: Coupled eigenstates |
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sympy.physics.quantum.tensorproduct.TensorProduct: Used to specify uncoupled states |
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uncouple: Uncouples states given coupling parameters |
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couple: Couples uncoupled states |
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""" |
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@classmethod |
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def dual_class(self): |
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return JzBra |
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@classmethod |
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def coupled_class(self): |
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return JzKetCoupled |
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|
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def _represent_default_basis(self, **options): |
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return self._represent_JzOp(None, **options) |
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def _represent_JxOp(self, basis, **options): |
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return self._represent_base(beta=pi*Rational(3, 2), **options) |
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def _represent_JyOp(self, basis, **options): |
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return self._represent_base(alpha=pi*Rational(3, 2), beta=pi/2, gamma=pi/2, **options) |
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def _represent_JzOp(self, basis, **options): |
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return self._represent_base(**options) |
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class JzBra(SpinState, Bra): |
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"""Eigenbra of Jz. |
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|
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See the JzKet for the usage of spin eigenstates. |
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See Also |
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======== |
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|
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JzKet: Usage of spin states |
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""" |
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@classmethod |
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def dual_class(self): |
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return JzKet |
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@classmethod |
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def coupled_class(self): |
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return JzBraCoupled |
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def _build_coupled(jcoupling, length): |
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n_list = [ [n + 1] for n in range(length) ] |
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coupled_jn = [] |
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coupled_n = [] |
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for n1, n2, j_new in jcoupling: |
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coupled_jn.append(j_new) |
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coupled_n.append( (n_list[n1 - 1], n_list[n2 - 1]) ) |
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n_sort = sorted(n_list[n1 - 1] + n_list[n2 - 1]) |
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n_list[n_sort[0] - 1] = n_sort |
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return coupled_n, coupled_jn |
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class CoupledSpinState(SpinState): |
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"""Base class for coupled angular momentum states.""" |
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def __new__(cls, j, m, jn, *jcoupling): |
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SpinState(j, m) |
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|
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if len(jcoupling) == 0: |
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jcoupling = [] |
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for n in range(2, len(jn)): |
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jcoupling.append( (1, n, Add(*[jn[i] for i in range(n)])) ) |
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jcoupling.append( (1, len(jn), j) ) |
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elif len(jcoupling) == 1: |
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jcoupling = jcoupling[0] |
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else: |
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raise TypeError("CoupledSpinState only takes 3 or 4 arguments, got: %s" % (len(jcoupling) + 3) ) |
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|
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if not isinstance(jn, (list, tuple, Tuple)): |
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raise TypeError('jn must be Tuple, list or tuple, got %s' % |
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jn.__class__.__name__) |
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if not isinstance(jcoupling, (list, tuple, Tuple)): |
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raise TypeError('jcoupling must be Tuple, list or tuple, got %s' % |
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jcoupling.__class__.__name__) |
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if not all(isinstance(term, (list, tuple, Tuple)) for term in jcoupling): |
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raise TypeError( |
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'All elements of jcoupling must be list, tuple or Tuple') |
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if not len(jn) - 1 == len(jcoupling): |
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raise ValueError('jcoupling must have length of %d, got %d' % |
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(len(jn) - 1, len(jcoupling))) |
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if not all(len(x) == 3 for x in jcoupling): |
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raise ValueError('All elements of jcoupling must have length 3') |
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|
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j = sympify(j) |
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m = sympify(m) |
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jn = Tuple( *[sympify(ji) for ji in jn] ) |
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jcoupling = Tuple( *[Tuple(sympify( |
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n1), sympify(n2), sympify(ji)) for (n1, n2, ji) in jcoupling] ) |
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if any(2*ji != int(2*ji) for ji in jn if ji.is_number): |
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raise ValueError('All elements of jn must be integer or half-integer, got: %s' % jn) |
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if any(n1 != int(n1) or n2 != int(n2) for (n1, n2, _) in jcoupling): |
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raise ValueError('Indices in jcoupling must be integers') |
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if any(n1 < 1 or n2 < 1 or n1 > len(jn) or n2 > len(jn) for (n1, n2, _) in jcoupling): |
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raise ValueError('Indices must be between 1 and the number of coupled spin spaces') |
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if any(2*ji != int(2*ji) for (_, _, ji) in jcoupling if ji.is_number): |
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raise ValueError('All coupled j values in coupling scheme must be integer or half-integer') |
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coupled_n, coupled_jn = _build_coupled(jcoupling, len(jn)) |
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jvals = list(jn) |
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for n, (n1, n2) in enumerate(coupled_n): |
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j1 = jvals[min(n1) - 1] |
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j2 = jvals[min(n2) - 1] |
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j3 = coupled_jn[n] |
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if sympify(j1).is_number and sympify(j2).is_number and sympify(j3).is_number: |
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if j1 + j2 < j3: |
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raise ValueError('All couplings must have j1+j2 >= j3, ' |
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'in coupling number %d got j1,j2,j3: %d,%d,%d' % (n + 1, j1, j2, j3)) |
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if abs(j1 - j2) > j3: |
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raise ValueError("All couplings must have |j1+j2| <= j3, " |
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"in coupling number %d got j1,j2,j3: %d,%d,%d" % (n + 1, j1, j2, j3)) |
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if int(j1 + j2) == j1 + j2: |
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pass |
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jvals[min(n1 + n2) - 1] = j3 |
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if len(jcoupling) > 0 and jcoupling[-1][2] != j: |
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raise ValueError('Last j value coupled together must be the final j of the state') |
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|
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return State.__new__(cls, j, m, jn, jcoupling) |
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|
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def _print_label(self, printer, *args): |
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label = [printer._print(self.j), printer._print(self.m)] |
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for i, ji in enumerate(self.jn, start=1): |
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label.append('j%d=%s' % ( |
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i, printer._print(ji) |
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)) |
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for jn, (n1, n2) in zip(self.coupled_jn[:-1], self.coupled_n[:-1]): |
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label.append('j(%s)=%s' % ( |
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','.join(str(i) for i in sorted(n1 + n2)), printer._print(jn) |
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)) |
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return ','.join(label) |
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def _print_label_pretty(self, printer, *args): |
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label = [self.j, self.m] |
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for i, ji in enumerate(self.jn, start=1): |
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symb = 'j%d' % i |
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symb = pretty_symbol(symb) |
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symb = prettyForm(symb + '=') |
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item = prettyForm(*symb.right(printer._print(ji))) |
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label.append(item) |
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for jn, (n1, n2) in zip(self.coupled_jn[:-1], self.coupled_n[:-1]): |
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n = ','.join(pretty_symbol("j%d" % i)[-1] for i in sorted(n1 + n2)) |
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symb = prettyForm('j' + n + '=') |
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item = prettyForm(*symb.right(printer._print(jn))) |
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label.append(item) |
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return self._print_sequence_pretty( |
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label, self._label_separator, printer, *args |
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) |
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def _print_label_latex(self, printer, *args): |
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label = [ |
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printer._print(self.j, *args), |
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printer._print(self.m, *args) |
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] |
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for i, ji in enumerate(self.jn, start=1): |
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label.append('j_{%d}=%s' % (i, printer._print(ji, *args)) ) |
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for jn, (n1, n2) in zip(self.coupled_jn[:-1], self.coupled_n[:-1]): |
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n = ','.join(str(i) for i in sorted(n1 + n2)) |
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label.append('j_{%s}=%s' % (n, printer._print(jn, *args)) ) |
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return self._label_separator.join(label) |
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@property |
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def jn(self): |
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return self.label[2] |
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|
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@property |
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def coupling(self): |
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return self.label[3] |
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@property |
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def coupled_jn(self): |
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return _build_coupled(self.label[3], len(self.label[2]))[1] |
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@property |
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def coupled_n(self): |
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return _build_coupled(self.label[3], len(self.label[2]))[0] |
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@classmethod |
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def _eval_hilbert_space(cls, label): |
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j = Add(*label[2]) |
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if j.is_number: |
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return DirectSumHilbertSpace(*[ ComplexSpace(x) for x in range(int(2*j + 1), 0, -2) ]) |
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else: |
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return ComplexSpace(2*j + 1) |
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|
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def _represent_coupled_base(self, **options): |
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evect = self.uncoupled_class() |
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if not self.j.is_number: |
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raise ValueError( |
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'State must not have symbolic j value to represent') |
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if not self.hilbert_space.dimension.is_number: |
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raise ValueError( |
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'State must not have symbolic j values to represent') |
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result = zeros(self.hilbert_space.dimension, 1) |
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if self.j == int(self.j): |
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start = self.j**2 |
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else: |
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start = (2*self.j - 1)*(1 + 2*self.j)/4 |
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result[start:start + 2*self.j + 1, 0] = evect( |
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self.j, self.m)._represent_base(**options) |
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return result |
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|
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def _eval_rewrite_as_Jx(self, *args, **options): |
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if isinstance(self, Bra): |
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return self._rewrite_basis(Jx, JxBraCoupled, **options) |
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return self._rewrite_basis(Jx, JxKetCoupled, **options) |
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|
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def _eval_rewrite_as_Jy(self, *args, **options): |
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if isinstance(self, Bra): |
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return self._rewrite_basis(Jy, JyBraCoupled, **options) |
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return self._rewrite_basis(Jy, JyKetCoupled, **options) |
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def _eval_rewrite_as_Jz(self, *args, **options): |
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if isinstance(self, Bra): |
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return self._rewrite_basis(Jz, JzBraCoupled, **options) |
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return self._rewrite_basis(Jz, JzKetCoupled, **options) |
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class JxKetCoupled(CoupledSpinState, Ket): |
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"""Coupled eigenket of Jx. |
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|
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See JzKetCoupled for the usage of coupled spin eigenstates. |
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|
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See Also |
|
======== |
|
|
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JzKetCoupled: Usage of coupled spin states |
|
|
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""" |
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|
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@classmethod |
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def dual_class(self): |
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return JxBraCoupled |
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|
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@classmethod |
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def uncoupled_class(self): |
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return JxKet |
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def _represent_default_basis(self, **options): |
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return self._represent_JzOp(None, **options) |
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|
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def _represent_JxOp(self, basis, **options): |
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return self._represent_coupled_base(**options) |
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|
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def _represent_JyOp(self, basis, **options): |
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return self._represent_coupled_base(alpha=pi*Rational(3, 2), **options) |
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|
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def _represent_JzOp(self, basis, **options): |
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return self._represent_coupled_base(beta=pi/2, **options) |
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class JxBraCoupled(CoupledSpinState, Bra): |
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"""Coupled eigenbra of Jx. |
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|
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See JzKetCoupled for the usage of coupled spin eigenstates. |
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|
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See Also |
|
======== |
|
|
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JzKetCoupled: Usage of coupled spin states |
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|
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""" |
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|
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@classmethod |
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def dual_class(self): |
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return JxKetCoupled |
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|
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@classmethod |
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def uncoupled_class(self): |
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return JxBra |
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class JyKetCoupled(CoupledSpinState, Ket): |
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"""Coupled eigenket of Jy. |
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|
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See JzKetCoupled for the usage of coupled spin eigenstates. |
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|
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See Also |
|
======== |
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|
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JzKetCoupled: Usage of coupled spin states |
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""" |
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@classmethod |
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def dual_class(self): |
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return JyBraCoupled |
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@classmethod |
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def uncoupled_class(self): |
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return JyKet |
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|
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def _represent_default_basis(self, **options): |
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return self._represent_JzOp(None, **options) |
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|
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def _represent_JxOp(self, basis, **options): |
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return self._represent_coupled_base(gamma=pi/2, **options) |
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|
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def _represent_JyOp(self, basis, **options): |
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return self._represent_coupled_base(**options) |
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|
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def _represent_JzOp(self, basis, **options): |
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return self._represent_coupled_base(alpha=pi*Rational(3, 2), beta=-pi/2, gamma=pi/2, **options) |
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class JyBraCoupled(CoupledSpinState, Bra): |
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"""Coupled eigenbra of Jy. |
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|
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See JzKetCoupled for the usage of coupled spin eigenstates. |
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See Also |
|
======== |
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|
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JzKetCoupled: Usage of coupled spin states |
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|
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""" |
|
|
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@classmethod |
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def dual_class(self): |
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return JyKetCoupled |
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@classmethod |
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def uncoupled_class(self): |
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return JyBra |
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|
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class JzKetCoupled(CoupledSpinState, Ket): |
|
r"""Coupled eigenket of Jz |
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|
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Spin state that is an eigenket of Jz which represents the coupling of |
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separate spin spaces. |
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|
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The arguments for creating instances of JzKetCoupled are ``j``, ``m``, |
|
``jn`` and an optional ``jcoupling`` argument. The ``j`` and ``m`` options |
|
are the total angular momentum quantum numbers, as used for normal states |
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(e.g. JzKet). |
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|
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The other required parameter in ``jn``, which is a tuple defining the `j_n` |
|
angular momentum quantum numbers of the product spaces. So for example, if |
|
a state represented the coupling of the product basis state |
|
`\left|j_1,m_1\right\rangle\times\left|j_2,m_2\right\rangle`, the ``jn`` |
|
for this state would be ``(j1,j2)``. |
|
|
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The final option is ``jcoupling``, which is used to define how the spaces |
|
specified by ``jn`` are coupled, which includes both the order these spaces |
|
are coupled together and the quantum numbers that arise from these |
|
couplings. The ``jcoupling`` parameter itself is a list of lists, such that |
|
each of the sublists defines a single coupling between the spin spaces. If |
|
there are N coupled angular momentum spaces, that is ``jn`` has N elements, |
|
then there must be N-1 sublists. Each of these sublists making up the |
|
``jcoupling`` parameter have length 3. The first two elements are the |
|
indices of the product spaces that are considered to be coupled together. |
|
For example, if we want to couple `j_1` and `j_4`, the indices would be 1 |
|
and 4. If a state has already been coupled, it is referenced by the |
|
smallest index that is coupled, so if `j_2` and `j_4` has already been |
|
coupled to some `j_{24}`, then this value can be coupled by referencing it |
|
with index 2. The final element of the sublist is the quantum number of the |
|
coupled state. So putting everything together, into a valid sublist for |
|
``jcoupling``, if `j_1` and `j_2` are coupled to an angular momentum space |
|
with quantum number `j_{12}` with the value ``j12``, the sublist would be |
|
``(1,2,j12)``, N-1 of these sublists are used in the list for |
|
``jcoupling``. |
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|
|
Note the ``jcoupling`` parameter is optional, if it is not specified, the |
|
default coupling is taken. This default value is to coupled the spaces in |
|
order and take the quantum number of the coupling to be the maximum value. |
|
For example, if the spin spaces are `j_1`, `j_2`, `j_3`, `j_4`, then the |
|
default coupling couples `j_1` and `j_2` to `j_{12}=j_1+j_2`, then, |
|
`j_{12}` and `j_3` are coupled to `j_{123}=j_{12}+j_3`, and finally |
|
`j_{123}` and `j_4` to `j=j_{123}+j_4`. The jcoupling value that would |
|
correspond to this is: |
|
|
|
``((1,2,j1+j2),(1,3,j1+j2+j3))`` |
|
|
|
Parameters |
|
========== |
|
|
|
args : tuple |
|
The arguments that must be passed are ``j``, ``m``, ``jn``, and |
|
``jcoupling``. The ``j`` value is the total angular momentum. The ``m`` |
|
value is the eigenvalue of the Jz spin operator. The ``jn`` list are |
|
the j values of argular momentum spaces coupled together. The |
|
``jcoupling`` parameter is an optional parameter defining how the spaces |
|
are coupled together. See the above description for how these coupling |
|
parameters are defined. |
|
|
|
Examples |
|
======== |
|
|
|
Defining simple spin states, both numerical and symbolic: |
|
|
|
>>> from sympy.physics.quantum.spin import JzKetCoupled |
|
>>> from sympy import symbols |
|
>>> JzKetCoupled(1, 0, (1, 1)) |
|
|1,0,j1=1,j2=1> |
|
>>> j, m, j1, j2 = symbols('j m j1 j2') |
|
>>> JzKetCoupled(j, m, (j1, j2)) |
|
|j,m,j1=j1,j2=j2> |
|
|
|
Defining coupled spin states for more than 2 coupled spaces with various |
|
coupling parameters: |
|
|
|
>>> JzKetCoupled(2, 1, (1, 1, 1)) |
|
|2,1,j1=1,j2=1,j3=1,j(1,2)=2> |
|
>>> JzKetCoupled(2, 1, (1, 1, 1), ((1,2,2),(1,3,2)) ) |
|
|2,1,j1=1,j2=1,j3=1,j(1,2)=2> |
|
>>> JzKetCoupled(2, 1, (1, 1, 1), ((2,3,1),(1,2,2)) ) |
|
|2,1,j1=1,j2=1,j3=1,j(2,3)=1> |
|
|
|
Rewriting the JzKetCoupled in terms of eigenkets of the Jx operator: |
|
Note: that the resulting eigenstates are JxKetCoupled |
|
|
|
>>> JzKetCoupled(1,1,(1,1)).rewrite("Jx") |
|
|1,-1,j1=1,j2=1>/2 - sqrt(2)*|1,0,j1=1,j2=1>/2 + |1,1,j1=1,j2=1>/2 |
|
|
|
The rewrite method can be used to convert a coupled state to an uncoupled |
|
state. This is done by passing coupled=False to the rewrite function: |
|
|
|
>>> JzKetCoupled(1, 0, (1, 1)).rewrite('Jz', coupled=False) |
|
-sqrt(2)*|1,-1>x|1,1>/2 + sqrt(2)*|1,1>x|1,-1>/2 |
|
|
|
Get the vector representation of a state in terms of the basis elements |
|
of the Jx operator: |
|
|
|
>>> from sympy.physics.quantum.represent import represent |
|
>>> from sympy.physics.quantum.spin import Jx |
|
>>> from sympy import S |
|
>>> represent(JzKetCoupled(1,-1,(S(1)/2,S(1)/2)), basis=Jx) |
|
Matrix([ |
|
[ 0], |
|
[ 1/2], |
|
[sqrt(2)/2], |
|
[ 1/2]]) |
|
|
|
See Also |
|
======== |
|
|
|
JzKet: Normal spin eigenstates |
|
uncouple: Uncoupling of coupling spin states |
|
couple: Coupling of uncoupled spin states |
|
|
|
""" |
|
|
|
@classmethod |
|
def dual_class(self): |
|
return JzBraCoupled |
|
|
|
@classmethod |
|
def uncoupled_class(self): |
|
return JzKet |
|
|
|
def _represent_default_basis(self, **options): |
|
return self._represent_JzOp(None, **options) |
|
|
|
def _represent_JxOp(self, basis, **options): |
|
return self._represent_coupled_base(beta=pi*Rational(3, 2), **options) |
|
|
|
def _represent_JyOp(self, basis, **options): |
|
return self._represent_coupled_base(alpha=pi*Rational(3, 2), beta=pi/2, gamma=pi/2, **options) |
|
|
|
def _represent_JzOp(self, basis, **options): |
|
return self._represent_coupled_base(**options) |
|
|
|
|
|
class JzBraCoupled(CoupledSpinState, Bra): |
|
"""Coupled eigenbra of Jz. |
|
|
|
See the JzKetCoupled for the usage of coupled spin eigenstates. |
|
|
|
See Also |
|
======== |
|
|
|
JzKetCoupled: Usage of coupled spin states |
|
|
|
""" |
|
|
|
@classmethod |
|
def dual_class(self): |
|
return JzKetCoupled |
|
|
|
@classmethod |
|
def uncoupled_class(self): |
|
return JzBra |
|
|
|
|
|
|
|
|
|
|
|
|
|
def couple(expr, jcoupling_list=None): |
|
""" Couple a tensor product of spin states |
|
|
|
This function can be used to couple an uncoupled tensor product of spin |
|
states. All of the eigenstates to be coupled must be of the same class. It |
|
will return a linear combination of eigenstates that are subclasses of |
|
CoupledSpinState determined by Clebsch-Gordan angular momentum coupling |
|
coefficients. |
|
|
|
Parameters |
|
========== |
|
|
|
expr : Expr |
|
An expression involving TensorProducts of spin states to be coupled. |
|
Each state must be a subclass of SpinState and they all must be the |
|
same class. |
|
|
|
jcoupling_list : list or tuple |
|
Elements of this list are sub-lists of length 2 specifying the order of |
|
the coupling of the spin spaces. The length of this must be N-1, where N |
|
is the number of states in the tensor product to be coupled. The |
|
elements of this sublist are the same as the first two elements of each |
|
sublist in the ``jcoupling`` parameter defined for JzKetCoupled. If this |
|
parameter is not specified, the default value is taken, which couples |
|
the first and second product basis spaces, then couples this new coupled |
|
space to the third product space, etc |
|
|
|
Examples |
|
======== |
|
|
|
Couple a tensor product of numerical states for two spaces: |
|
|
|
>>> from sympy.physics.quantum.spin import JzKet, couple |
|
>>> from sympy.physics.quantum.tensorproduct import TensorProduct |
|
>>> couple(TensorProduct(JzKet(1,0), JzKet(1,1))) |
|
-sqrt(2)*|1,1,j1=1,j2=1>/2 + sqrt(2)*|2,1,j1=1,j2=1>/2 |
|
|
|
|
|
Numerical coupling of three spaces using the default coupling method, i.e. |
|
first and second spaces couple, then this couples to the third space: |
|
|
|
>>> couple(TensorProduct(JzKet(1,1), JzKet(1,1), JzKet(1,0))) |
|
sqrt(6)*|2,2,j1=1,j2=1,j3=1,j(1,2)=2>/3 + sqrt(3)*|3,2,j1=1,j2=1,j3=1,j(1,2)=2>/3 |
|
|
|
Perform this same coupling, but we define the coupling to first couple |
|
the first and third spaces: |
|
|
|
>>> couple(TensorProduct(JzKet(1,1), JzKet(1,1), JzKet(1,0)), ((1,3),(1,2)) ) |
|
sqrt(2)*|2,2,j1=1,j2=1,j3=1,j(1,3)=1>/2 - sqrt(6)*|2,2,j1=1,j2=1,j3=1,j(1,3)=2>/6 + sqrt(3)*|3,2,j1=1,j2=1,j3=1,j(1,3)=2>/3 |
|
|
|
Couple a tensor product of symbolic states: |
|
|
|
>>> from sympy import symbols |
|
>>> j1,m1,j2,m2 = symbols('j1 m1 j2 m2') |
|
>>> couple(TensorProduct(JzKet(j1,m1), JzKet(j2,m2))) |
|
Sum(CG(j1, m1, j2, m2, j, m1 + m2)*|j,m1 + m2,j1=j1,j2=j2>, (j, m1 + m2, j1 + j2)) |
|
|
|
""" |
|
a = expr.atoms(TensorProduct) |
|
for tp in a: |
|
|
|
if not all(isinstance(state, SpinState) for state in tp.args): |
|
continue |
|
|
|
if not all(state.__class__ is tp.args[0].__class__ for state in tp.args): |
|
raise TypeError('All states must be the same basis') |
|
expr = expr.subs(tp, _couple(tp, jcoupling_list)) |
|
return expr |
|
|
|
|
|
def _couple(tp, jcoupling_list): |
|
states = tp.args |
|
coupled_evect = states[0].coupled_class() |
|
|
|
|
|
if jcoupling_list is None: |
|
jcoupling_list = [] |
|
for n in range(1, len(states)): |
|
jcoupling_list.append( (1, n + 1) ) |
|
|
|
|
|
if not len(jcoupling_list) == len(states) - 1: |
|
raise TypeError('jcoupling_list must be length %d, got %d' % |
|
(len(states) - 1, len(jcoupling_list))) |
|
if not all( len(coupling) == 2 for coupling in jcoupling_list): |
|
raise ValueError('Each coupling must define 2 spaces') |
|
if any(n1 == n2 for n1, n2 in jcoupling_list): |
|
raise ValueError('Spin spaces cannot couple to themselves') |
|
if all(sympify(n1).is_number and sympify(n2).is_number for n1, n2 in jcoupling_list): |
|
j_test = [0]*len(states) |
|
for n1, n2 in jcoupling_list: |
|
if j_test[n1 - 1] == -1 or j_test[n2 - 1] == -1: |
|
raise ValueError('Spaces coupling j_n\'s are referenced by smallest n value') |
|
j_test[max(n1, n2) - 1] = -1 |
|
|
|
|
|
jn = [state.j for state in states] |
|
mn = [state.m for state in states] |
|
|
|
|
|
|
|
coupling_list = [] |
|
n_list = [ [i + 1] for i in range(len(states)) ] |
|
for j_coupling in jcoupling_list: |
|
|
|
n1, n2 = j_coupling |
|
|
|
j1_n = list(n_list[n1 - 1]) |
|
j2_n = list(n_list[n2 - 1]) |
|
coupling_list.append( (j1_n, j2_n) ) |
|
|
|
n_list[ min(n1, n2) - 1 ] = sorted(j1_n + j2_n) |
|
|
|
if all(state.j.is_number and state.m.is_number for state in states): |
|
|
|
|
|
diff_max = [ Add( *[ jn[n - 1] - mn[n - 1] for n in coupling[0] + |
|
coupling[1] ] ) for coupling in coupling_list ] |
|
result = [] |
|
for diff in range(diff_max[-1] + 1): |
|
|
|
n = len(coupling_list) |
|
tot = binomial(diff + n - 1, diff) |
|
|
|
for config_num in range(tot): |
|
diff_list = _confignum_to_difflist(config_num, diff, n) |
|
|
|
|
|
|
|
if any(d > m for d, m in zip(diff_list, diff_max)): |
|
continue |
|
|
|
|
|
cg_terms = [] |
|
coupled_j = list(jn) |
|
jcoupling = [] |
|
for (j1_n, j2_n), coupling_diff in zip(coupling_list, diff_list): |
|
j1 = coupled_j[ min(j1_n) - 1 ] |
|
j2 = coupled_j[ min(j2_n) - 1 ] |
|
j3 = j1 + j2 - coupling_diff |
|
coupled_j[ min(j1_n + j2_n) - 1 ] = j3 |
|
m1 = Add( *[ mn[x - 1] for x in j1_n] ) |
|
m2 = Add( *[ mn[x - 1] for x in j2_n] ) |
|
m3 = m1 + m2 |
|
cg_terms.append( (j1, m1, j2, m2, j3, m3) ) |
|
jcoupling.append( (min(j1_n), min(j2_n), j3) ) |
|
|
|
if any(abs(term[5]) > term[4] for term in cg_terms): |
|
continue |
|
if any(term[0] + term[2] < term[4] for term in cg_terms): |
|
continue |
|
if any(abs(term[0] - term[2]) > term[4] for term in cg_terms): |
|
continue |
|
coeff = Mul( *[ CG(*term).doit() for term in cg_terms] ) |
|
state = coupled_evect(j3, m3, jn, jcoupling) |
|
result.append(coeff*state) |
|
return Add(*result) |
|
else: |
|
|
|
cg_terms = [] |
|
jcoupling = [] |
|
sum_terms = [] |
|
coupled_j = list(jn) |
|
for j1_n, j2_n in coupling_list: |
|
j1 = coupled_j[ min(j1_n) - 1 ] |
|
j2 = coupled_j[ min(j2_n) - 1 ] |
|
if len(j1_n + j2_n) == len(states): |
|
j3 = symbols('j') |
|
else: |
|
j3_name = 'j' + ''.join(["%s" % n for n in j1_n + j2_n]) |
|
j3 = symbols(j3_name) |
|
coupled_j[ min(j1_n + j2_n) - 1 ] = j3 |
|
m1 = Add( *[ mn[x - 1] for x in j1_n] ) |
|
m2 = Add( *[ mn[x - 1] for x in j2_n] ) |
|
m3 = m1 + m2 |
|
cg_terms.append( (j1, m1, j2, m2, j3, m3) ) |
|
jcoupling.append( (min(j1_n), min(j2_n), j3) ) |
|
sum_terms.append((j3, m3, j1 + j2)) |
|
coeff = Mul( *[ CG(*term) for term in cg_terms] ) |
|
state = coupled_evect(j3, m3, jn, jcoupling) |
|
return Sum(coeff*state, *sum_terms) |
|
|
|
|
|
def uncouple(expr, jn=None, jcoupling_list=None): |
|
""" Uncouple a coupled spin state |
|
|
|
Gives the uncoupled representation of a coupled spin state. Arguments must |
|
be either a spin state that is a subclass of CoupledSpinState or a spin |
|
state that is a subclass of SpinState and an array giving the j values |
|
of the spaces that are to be coupled |
|
|
|
Parameters |
|
========== |
|
|
|
expr : Expr |
|
The expression containing states that are to be coupled. If the states |
|
are a subclass of SpinState, the ``jn`` and ``jcoupling`` parameters |
|
must be defined. If the states are a subclass of CoupledSpinState, |
|
``jn`` and ``jcoupling`` will be taken from the state. |
|
|
|
jn : list or tuple |
|
The list of the j-values that are coupled. If state is a |
|
CoupledSpinState, this parameter is ignored. This must be defined if |
|
state is not a subclass of CoupledSpinState. The syntax of this |
|
parameter is the same as the ``jn`` parameter of JzKetCoupled. |
|
|
|
jcoupling_list : list or tuple |
|
The list defining how the j-values are coupled together. If state is a |
|
CoupledSpinState, this parameter is ignored. This must be defined if |
|
state is not a subclass of CoupledSpinState. The syntax of this |
|
parameter is the same as the ``jcoupling`` parameter of JzKetCoupled. |
|
|
|
Examples |
|
======== |
|
|
|
Uncouple a numerical state using a CoupledSpinState state: |
|
|
|
>>> from sympy.physics.quantum.spin import JzKetCoupled, uncouple |
|
>>> from sympy import S |
|
>>> uncouple(JzKetCoupled(1, 0, (S(1)/2, S(1)/2))) |
|
sqrt(2)*|1/2,-1/2>x|1/2,1/2>/2 + sqrt(2)*|1/2,1/2>x|1/2,-1/2>/2 |
|
|
|
Perform the same calculation using a SpinState state: |
|
|
|
>>> from sympy.physics.quantum.spin import JzKet |
|
>>> uncouple(JzKet(1, 0), (S(1)/2, S(1)/2)) |
|
sqrt(2)*|1/2,-1/2>x|1/2,1/2>/2 + sqrt(2)*|1/2,1/2>x|1/2,-1/2>/2 |
|
|
|
Uncouple a numerical state of three coupled spaces using a CoupledSpinState state: |
|
|
|
>>> uncouple(JzKetCoupled(1, 1, (1, 1, 1), ((1,3,1),(1,2,1)) )) |
|
|1,-1>x|1,1>x|1,1>/2 - |1,0>x|1,0>x|1,1>/2 + |1,1>x|1,0>x|1,0>/2 - |1,1>x|1,1>x|1,-1>/2 |
|
|
|
Perform the same calculation using a SpinState state: |
|
|
|
>>> uncouple(JzKet(1, 1), (1, 1, 1), ((1,3,1),(1,2,1)) ) |
|
|1,-1>x|1,1>x|1,1>/2 - |1,0>x|1,0>x|1,1>/2 + |1,1>x|1,0>x|1,0>/2 - |1,1>x|1,1>x|1,-1>/2 |
|
|
|
Uncouple a symbolic state using a CoupledSpinState state: |
|
|
|
>>> from sympy import symbols |
|
>>> j,m,j1,j2 = symbols('j m j1 j2') |
|
>>> uncouple(JzKetCoupled(j, m, (j1, j2))) |
|
Sum(CG(j1, m1, j2, m2, j, m)*|j1,m1>x|j2,m2>, (m1, -j1, j1), (m2, -j2, j2)) |
|
|
|
Perform the same calculation using a SpinState state |
|
|
|
>>> uncouple(JzKet(j, m), (j1, j2)) |
|
Sum(CG(j1, m1, j2, m2, j, m)*|j1,m1>x|j2,m2>, (m1, -j1, j1), (m2, -j2, j2)) |
|
|
|
""" |
|
a = expr.atoms(SpinState) |
|
for state in a: |
|
expr = expr.subs(state, _uncouple(state, jn, jcoupling_list)) |
|
return expr |
|
|
|
|
|
def _uncouple(state, jn, jcoupling_list): |
|
if isinstance(state, CoupledSpinState): |
|
jn = state.jn |
|
coupled_n = state.coupled_n |
|
coupled_jn = state.coupled_jn |
|
evect = state.uncoupled_class() |
|
elif isinstance(state, SpinState): |
|
if jn is None: |
|
raise ValueError("Must specify j-values for coupled state") |
|
if not isinstance(jn, (list, tuple)): |
|
raise TypeError("jn must be list or tuple") |
|
if jcoupling_list is None: |
|
|
|
jcoupling_list = [] |
|
for i in range(1, len(jn)): |
|
jcoupling_list.append( |
|
(1, 1 + i, Add(*[jn[j] for j in range(i + 1)])) ) |
|
if not isinstance(jcoupling_list, (list, tuple)): |
|
raise TypeError("jcoupling must be a list or tuple") |
|
if not len(jcoupling_list) == len(jn) - 1: |
|
raise ValueError("Must specify 2 fewer coupling terms than the number of j values") |
|
coupled_n, coupled_jn = _build_coupled(jcoupling_list, len(jn)) |
|
evect = state.__class__ |
|
else: |
|
raise TypeError("state must be a spin state") |
|
j = state.j |
|
m = state.m |
|
coupling_list = [] |
|
j_list = list(jn) |
|
|
|
|
|
for j3, (n1, n2) in zip(coupled_jn, coupled_n): |
|
|
|
j1 = j_list[n1[0] - 1] |
|
j2 = j_list[n2[0] - 1] |
|
|
|
coupling_list.append( (n1, n2, j1, j2, j3) ) |
|
|
|
j_list[min(n1 + n2) - 1] = j3 |
|
|
|
if j.is_number and m.is_number: |
|
diff_max = [ 2*x for x in jn ] |
|
diff = Add(*jn) - m |
|
|
|
n = len(jn) |
|
tot = binomial(diff + n - 1, diff) |
|
|
|
result = [] |
|
for config_num in range(tot): |
|
diff_list = _confignum_to_difflist(config_num, diff, n) |
|
if any(d > p for d, p in zip(diff_list, diff_max)): |
|
continue |
|
|
|
cg_terms = [] |
|
for coupling in coupling_list: |
|
j1_n, j2_n, j1, j2, j3 = coupling |
|
m1 = Add( *[ jn[x - 1] - diff_list[x - 1] for x in j1_n ] ) |
|
m2 = Add( *[ jn[x - 1] - diff_list[x - 1] for x in j2_n ] ) |
|
m3 = m1 + m2 |
|
cg_terms.append( (j1, m1, j2, m2, j3, m3) ) |
|
coeff = Mul( *[ CG(*term).doit() for term in cg_terms ] ) |
|
state = TensorProduct( |
|
*[ evect(j, j - d) for j, d in zip(jn, diff_list) ] ) |
|
result.append(coeff*state) |
|
return Add(*result) |
|
else: |
|
|
|
m_str = "m1:%d" % (len(jn) + 1) |
|
mvals = symbols(m_str) |
|
cg_terms = [(j1, Add(*[mvals[n - 1] for n in j1_n]), |
|
j2, Add(*[mvals[n - 1] for n in j2_n]), |
|
j3, Add(*[mvals[n - 1] for n in j1_n + j2_n])) for j1_n, j2_n, j1, j2, j3 in coupling_list[:-1] ] |
|
cg_terms.append(*[(j1, Add(*[mvals[n - 1] for n in j1_n]), |
|
j2, Add(*[mvals[n - 1] for n in j2_n]), |
|
j, m) for j1_n, j2_n, j1, j2, j3 in [coupling_list[-1]] ]) |
|
cg_coeff = Mul(*[CG(*cg_term) for cg_term in cg_terms]) |
|
sum_terms = [ (m, -j, j) for j, m in zip(jn, mvals) ] |
|
state = TensorProduct( *[ evect(j, m) for j, m in zip(jn, mvals) ] ) |
|
return Sum(cg_coeff*state, *sum_terms) |
|
|
|
|
|
def _confignum_to_difflist(config_num, diff, list_len): |
|
|
|
diff_list = [] |
|
for n in range(list_len): |
|
prev_diff = diff |
|
|
|
rem_spots = list_len - n - 1 |
|
|
|
rem_configs = binomial(diff + rem_spots - 1, diff) |
|
while config_num >= rem_configs: |
|
config_num -= rem_configs |
|
diff -= 1 |
|
rem_configs = binomial(diff + rem_spots - 1, diff) |
|
diff_list.append(prev_diff - diff) |
|
return diff_list |
|
|