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- # -*- coding: utf-8 -*-
- r"""
- Wigner, Clebsch-Gordan, Racah, and Gaunt coefficients
- Collection of functions for calculating Wigner 3j, 6j, 9j,
- Clebsch-Gordan, Racah as well as Gaunt coefficients exactly, all
- evaluating to a rational number times the square root of a rational
- number [Rasch03]_.
- Please see the description of the individual functions for further
- details and examples.
- References
- ==========
- .. [Regge58] 'Symmetry Properties of Clebsch-Gordan Coefficients',
- T. Regge, Nuovo Cimento, Volume 10, pp. 544 (1958)
- .. [Regge59] 'Symmetry Properties of Racah Coefficients',
- T. Regge, Nuovo Cimento, Volume 11, pp. 116 (1959)
- .. [Edmonds74] A. R. Edmonds. Angular momentum in quantum mechanics.
- Investigations in physics, 4.; Investigations in physics, no. 4.
- Princeton, N.J., Princeton University Press, 1957.
- .. [Rasch03] J. Rasch and A. C. H. Yu, 'Efficient Storage Scheme for
- Pre-calculated Wigner 3j, 6j and Gaunt Coefficients', SIAM
- J. Sci. Comput. Volume 25, Issue 4, pp. 1416-1428 (2003)
- .. [Liberatodebrito82] 'FORTRAN program for the integral of three
- spherical harmonics', A. Liberato de Brito,
- Comput. Phys. Commun., Volume 25, pp. 81-85 (1982)
- Credits and Copyright
- =====================
- This code was taken from Sage with the permission of all authors:
- https://groups.google.com/forum/#!topic/sage-devel/M4NZdu-7O38
- Authors
- =======
- - Jens Rasch (2009-03-24): initial version for Sage
- - Jens Rasch (2009-05-31): updated to sage-4.0
- - Oscar Gerardo Lazo Arjona (2017-06-18): added Wigner D matrices
- Copyright (C) 2008 Jens Rasch <jyr2000@gmail.com>
- """
- from sympy.concrete.summations import Sum
- from sympy.core.add import Add
- from sympy.core.function import Function
- from sympy.core.numbers import (I, Integer, pi)
- from sympy.core.singleton import S
- from sympy.core.symbol import Dummy
- from sympy.core.sympify import sympify
- from sympy.functions.combinatorial.factorials import (binomial, factorial)
- from sympy.functions.elementary.exponential import exp
- from sympy.functions.elementary.miscellaneous import sqrt
- from sympy.functions.elementary.trigonometric import (cos, sin)
- from sympy.functions.special.spherical_harmonics import Ynm
- from sympy.matrices.dense import zeros
- from sympy.matrices.immutable import ImmutableMatrix
- # This list of precomputed factorials is needed to massively
- # accelerate future calculations of the various coefficients
- _Factlist = [1]
- def _calc_factlist(nn):
- r"""
- Function calculates a list of precomputed factorials in order to
- massively accelerate future calculations of the various
- coefficients.
- Parameters
- ==========
- nn : integer
- Highest factorial to be computed.
- Returns
- =======
- list of integers :
- The list of precomputed factorials.
- Examples
- ========
- Calculate list of factorials::
- sage: from sage.functions.wigner import _calc_factlist
- sage: _calc_factlist(10)
- [1, 1, 2, 6, 24, 120, 720, 5040, 40320, 362880, 3628800]
- """
- if nn >= len(_Factlist):
- for ii in range(len(_Factlist), int(nn + 1)):
- _Factlist.append(_Factlist[ii - 1] * ii)
- return _Factlist[:int(nn) + 1]
- def wigner_3j(j_1, j_2, j_3, m_1, m_2, m_3):
- r"""
- Calculate the Wigner 3j symbol `\operatorname{Wigner3j}(j_1,j_2,j_3,m_1,m_2,m_3)`.
- Parameters
- ==========
- j_1, j_2, j_3, m_1, m_2, m_3 :
- Integer or half integer.
- Returns
- =======
- Rational number times the square root of a rational number.
- Examples
- ========
- >>> from sympy.physics.wigner import wigner_3j
- >>> wigner_3j(2, 6, 4, 0, 0, 0)
- sqrt(715)/143
- >>> wigner_3j(2, 6, 4, 0, 0, 1)
- 0
- It is an error to have arguments that are not integer or half
- integer values::
- sage: wigner_3j(2.1, 6, 4, 0, 0, 0)
- Traceback (most recent call last):
- ...
- ValueError: j values must be integer or half integer
- sage: wigner_3j(2, 6, 4, 1, 0, -1.1)
- Traceback (most recent call last):
- ...
- ValueError: m values must be integer or half integer
- Notes
- =====
- The Wigner 3j symbol obeys the following symmetry rules:
- - invariant under any permutation of the columns (with the
- exception of a sign change where `J:=j_1+j_2+j_3`):
- .. math::
- \begin{aligned}
- \operatorname{Wigner3j}(j_1,j_2,j_3,m_1,m_2,m_3)
- &=\operatorname{Wigner3j}(j_3,j_1,j_2,m_3,m_1,m_2) \\
- &=\operatorname{Wigner3j}(j_2,j_3,j_1,m_2,m_3,m_1) \\
- &=(-1)^J \operatorname{Wigner3j}(j_3,j_2,j_1,m_3,m_2,m_1) \\
- &=(-1)^J \operatorname{Wigner3j}(j_1,j_3,j_2,m_1,m_3,m_2) \\
- &=(-1)^J \operatorname{Wigner3j}(j_2,j_1,j_3,m_2,m_1,m_3)
- \end{aligned}
- - invariant under space inflection, i.e.
- .. math::
- \operatorname{Wigner3j}(j_1,j_2,j_3,m_1,m_2,m_3)
- =(-1)^J \operatorname{Wigner3j}(j_1,j_2,j_3,-m_1,-m_2,-m_3)
- - symmetric with respect to the 72 additional symmetries based on
- the work by [Regge58]_
- - zero for `j_1`, `j_2`, `j_3` not fulfilling triangle relation
- - zero for `m_1 + m_2 + m_3 \neq 0`
- - zero for violating any one of the conditions
- `j_1 \ge |m_1|`, `j_2 \ge |m_2|`, `j_3 \ge |m_3|`
- Algorithm
- =========
- This function uses the algorithm of [Edmonds74]_ to calculate the
- value of the 3j symbol exactly. Note that the formula contains
- alternating sums over large factorials and is therefore unsuitable
- for finite precision arithmetic and only useful for a computer
- algebra system [Rasch03]_.
- Authors
- =======
- - Jens Rasch (2009-03-24): initial version
- """
- if int(j_1 * 2) != j_1 * 2 or int(j_2 * 2) != j_2 * 2 or \
- int(j_3 * 2) != j_3 * 2:
- raise ValueError("j values must be integer or half integer")
- if int(m_1 * 2) != m_1 * 2 or int(m_2 * 2) != m_2 * 2 or \
- int(m_3 * 2) != m_3 * 2:
- raise ValueError("m values must be integer or half integer")
- if m_1 + m_2 + m_3 != 0:
- return S.Zero
- prefid = Integer((-1) ** int(j_1 - j_2 - m_3))
- m_3 = -m_3
- a1 = j_1 + j_2 - j_3
- if a1 < 0:
- return S.Zero
- a2 = j_1 - j_2 + j_3
- if a2 < 0:
- return S.Zero
- a3 = -j_1 + j_2 + j_3
- if a3 < 0:
- return S.Zero
- if (abs(m_1) > j_1) or (abs(m_2) > j_2) or (abs(m_3) > j_3):
- return S.Zero
- maxfact = max(j_1 + j_2 + j_3 + 1, j_1 + abs(m_1), j_2 + abs(m_2),
- j_3 + abs(m_3))
- _calc_factlist(int(maxfact))
- argsqrt = Integer(_Factlist[int(j_1 + j_2 - j_3)] *
- _Factlist[int(j_1 - j_2 + j_3)] *
- _Factlist[int(-j_1 + j_2 + j_3)] *
- _Factlist[int(j_1 - m_1)] *
- _Factlist[int(j_1 + m_1)] *
- _Factlist[int(j_2 - m_2)] *
- _Factlist[int(j_2 + m_2)] *
- _Factlist[int(j_3 - m_3)] *
- _Factlist[int(j_3 + m_3)]) / \
- _Factlist[int(j_1 + j_2 + j_3 + 1)]
- ressqrt = sqrt(argsqrt)
- if ressqrt.is_complex or ressqrt.is_infinite:
- ressqrt = ressqrt.as_real_imag()[0]
- imin = max(-j_3 + j_1 + m_2, -j_3 + j_2 - m_1, 0)
- imax = min(j_2 + m_2, j_1 - m_1, j_1 + j_2 - j_3)
- sumres = 0
- for ii in range(int(imin), int(imax) + 1):
- den = _Factlist[ii] * \
- _Factlist[int(ii + j_3 - j_1 - m_2)] * \
- _Factlist[int(j_2 + m_2 - ii)] * \
- _Factlist[int(j_1 - ii - m_1)] * \
- _Factlist[int(ii + j_3 - j_2 + m_1)] * \
- _Factlist[int(j_1 + j_2 - j_3 - ii)]
- sumres = sumres + Integer((-1) ** ii) / den
- res = ressqrt * sumres * prefid
- return res
- def clebsch_gordan(j_1, j_2, j_3, m_1, m_2, m_3):
- r"""
- Calculates the Clebsch-Gordan coefficient.
- `\left\langle j_1 m_1 \; j_2 m_2 | j_3 m_3 \right\rangle`.
- The reference for this function is [Edmonds74]_.
- Parameters
- ==========
- j_1, j_2, j_3, m_1, m_2, m_3 :
- Integer or half integer.
- Returns
- =======
- Rational number times the square root of a rational number.
- Examples
- ========
- >>> from sympy import S
- >>> from sympy.physics.wigner import clebsch_gordan
- >>> clebsch_gordan(S(3)/2, S(1)/2, 2, S(3)/2, S(1)/2, 2)
- 1
- >>> clebsch_gordan(S(3)/2, S(1)/2, 1, S(3)/2, -S(1)/2, 1)
- sqrt(3)/2
- >>> clebsch_gordan(S(3)/2, S(1)/2, 1, -S(1)/2, S(1)/2, 0)
- -sqrt(2)/2
- Notes
- =====
- The Clebsch-Gordan coefficient will be evaluated via its relation
- to Wigner 3j symbols:
- .. math::
- \left\langle j_1 m_1 \; j_2 m_2 | j_3 m_3 \right\rangle
- =(-1)^{j_1-j_2+m_3} \sqrt{2j_3+1}
- \operatorname{Wigner3j}(j_1,j_2,j_3,m_1,m_2,-m_3)
- See also the documentation on Wigner 3j symbols which exhibit much
- higher symmetry relations than the Clebsch-Gordan coefficient.
- Authors
- =======
- - Jens Rasch (2009-03-24): initial version
- """
- res = (-1) ** sympify(j_1 - j_2 + m_3) * sqrt(2 * j_3 + 1) * \
- wigner_3j(j_1, j_2, j_3, m_1, m_2, -m_3)
- return res
- def _big_delta_coeff(aa, bb, cc, prec=None):
- r"""
- Calculates the Delta coefficient of the 3 angular momenta for
- Racah symbols. Also checks that the differences are of integer
- value.
- Parameters
- ==========
- aa :
- First angular momentum, integer or half integer.
- bb :
- Second angular momentum, integer or half integer.
- cc :
- Third angular momentum, integer or half integer.
- prec :
- Precision of the ``sqrt()`` calculation.
- Returns
- =======
- double : Value of the Delta coefficient.
- Examples
- ========
- sage: from sage.functions.wigner import _big_delta_coeff
- sage: _big_delta_coeff(1,1,1)
- 1/2*sqrt(1/6)
- """
- if int(aa + bb - cc) != (aa + bb - cc):
- raise ValueError("j values must be integer or half integer and fulfill the triangle relation")
- if int(aa + cc - bb) != (aa + cc - bb):
- raise ValueError("j values must be integer or half integer and fulfill the triangle relation")
- if int(bb + cc - aa) != (bb + cc - aa):
- raise ValueError("j values must be integer or half integer and fulfill the triangle relation")
- if (aa + bb - cc) < 0:
- return S.Zero
- if (aa + cc - bb) < 0:
- return S.Zero
- if (bb + cc - aa) < 0:
- return S.Zero
- maxfact = max(aa + bb - cc, aa + cc - bb, bb + cc - aa, aa + bb + cc + 1)
- _calc_factlist(maxfact)
- argsqrt = Integer(_Factlist[int(aa + bb - cc)] *
- _Factlist[int(aa + cc - bb)] *
- _Factlist[int(bb + cc - aa)]) / \
- Integer(_Factlist[int(aa + bb + cc + 1)])
- ressqrt = sqrt(argsqrt)
- if prec:
- ressqrt = ressqrt.evalf(prec).as_real_imag()[0]
- return ressqrt
- def racah(aa, bb, cc, dd, ee, ff, prec=None):
- r"""
- Calculate the Racah symbol `W(a,b,c,d;e,f)`.
- Parameters
- ==========
- a, ..., f :
- Integer or half integer.
- prec :
- Precision, default: ``None``. Providing a precision can
- drastically speed up the calculation.
- Returns
- =======
- Rational number times the square root of a rational number
- (if ``prec=None``), or real number if a precision is given.
- Examples
- ========
- >>> from sympy.physics.wigner import racah
- >>> racah(3,3,3,3,3,3)
- -1/14
- Notes
- =====
- The Racah symbol is related to the Wigner 6j symbol:
- .. math::
- \operatorname{Wigner6j}(j_1,j_2,j_3,j_4,j_5,j_6)
- =(-1)^{j_1+j_2+j_4+j_5} W(j_1,j_2,j_5,j_4,j_3,j_6)
- Please see the 6j symbol for its much richer symmetries and for
- additional properties.
- Algorithm
- =========
- This function uses the algorithm of [Edmonds74]_ to calculate the
- value of the 6j symbol exactly. Note that the formula contains
- alternating sums over large factorials and is therefore unsuitable
- for finite precision arithmetic and only useful for a computer
- algebra system [Rasch03]_.
- Authors
- =======
- - Jens Rasch (2009-03-24): initial version
- """
- prefac = _big_delta_coeff(aa, bb, ee, prec) * \
- _big_delta_coeff(cc, dd, ee, prec) * \
- _big_delta_coeff(aa, cc, ff, prec) * \
- _big_delta_coeff(bb, dd, ff, prec)
- if prefac == 0:
- return S.Zero
- imin = max(aa + bb + ee, cc + dd + ee, aa + cc + ff, bb + dd + ff)
- imax = min(aa + bb + cc + dd, aa + dd + ee + ff, bb + cc + ee + ff)
- maxfact = max(imax + 1, aa + bb + cc + dd, aa + dd + ee + ff,
- bb + cc + ee + ff)
- _calc_factlist(maxfact)
- sumres = 0
- for kk in range(int(imin), int(imax) + 1):
- den = _Factlist[int(kk - aa - bb - ee)] * \
- _Factlist[int(kk - cc - dd - ee)] * \
- _Factlist[int(kk - aa - cc - ff)] * \
- _Factlist[int(kk - bb - dd - ff)] * \
- _Factlist[int(aa + bb + cc + dd - kk)] * \
- _Factlist[int(aa + dd + ee + ff - kk)] * \
- _Factlist[int(bb + cc + ee + ff - kk)]
- sumres = sumres + Integer((-1) ** kk * _Factlist[kk + 1]) / den
- res = prefac * sumres * (-1) ** int(aa + bb + cc + dd)
- return res
- def wigner_6j(j_1, j_2, j_3, j_4, j_5, j_6, prec=None):
- r"""
- Calculate the Wigner 6j symbol `\operatorname{Wigner6j}(j_1,j_2,j_3,j_4,j_5,j_6)`.
- Parameters
- ==========
- j_1, ..., j_6 :
- Integer or half integer.
- prec :
- Precision, default: ``None``. Providing a precision can
- drastically speed up the calculation.
- Returns
- =======
- Rational number times the square root of a rational number
- (if ``prec=None``), or real number if a precision is given.
- Examples
- ========
- >>> from sympy.physics.wigner import wigner_6j
- >>> wigner_6j(3,3,3,3,3,3)
- -1/14
- >>> wigner_6j(5,5,5,5,5,5)
- 1/52
- It is an error to have arguments that are not integer or half
- integer values or do not fulfill the triangle relation::
- sage: wigner_6j(2.5,2.5,2.5,2.5,2.5,2.5)
- Traceback (most recent call last):
- ...
- ValueError: j values must be integer or half integer and fulfill the triangle relation
- sage: wigner_6j(0.5,0.5,1.1,0.5,0.5,1.1)
- Traceback (most recent call last):
- ...
- ValueError: j values must be integer or half integer and fulfill the triangle relation
- Notes
- =====
- The Wigner 6j symbol is related to the Racah symbol but exhibits
- more symmetries as detailed below.
- .. math::
- \operatorname{Wigner6j}(j_1,j_2,j_3,j_4,j_5,j_6)
- =(-1)^{j_1+j_2+j_4+j_5} W(j_1,j_2,j_5,j_4,j_3,j_6)
- The Wigner 6j symbol obeys the following symmetry rules:
- - Wigner 6j symbols are left invariant under any permutation of
- the columns:
- .. math::
- \begin{aligned}
- \operatorname{Wigner6j}(j_1,j_2,j_3,j_4,j_5,j_6)
- &=\operatorname{Wigner6j}(j_3,j_1,j_2,j_6,j_4,j_5) \\
- &=\operatorname{Wigner6j}(j_2,j_3,j_1,j_5,j_6,j_4) \\
- &=\operatorname{Wigner6j}(j_3,j_2,j_1,j_6,j_5,j_4) \\
- &=\operatorname{Wigner6j}(j_1,j_3,j_2,j_4,j_6,j_5) \\
- &=\operatorname{Wigner6j}(j_2,j_1,j_3,j_5,j_4,j_6)
- \end{aligned}
- - They are invariant under the exchange of the upper and lower
- arguments in each of any two columns, i.e.
- .. math::
- \operatorname{Wigner6j}(j_1,j_2,j_3,j_4,j_5,j_6)
- =\operatorname{Wigner6j}(j_1,j_5,j_6,j_4,j_2,j_3)
- =\operatorname{Wigner6j}(j_4,j_2,j_6,j_1,j_5,j_3)
- =\operatorname{Wigner6j}(j_4,j_5,j_3,j_1,j_2,j_6)
- - additional 6 symmetries [Regge59]_ giving rise to 144 symmetries
- in total
- - only non-zero if any triple of `j`'s fulfill a triangle relation
- Algorithm
- =========
- This function uses the algorithm of [Edmonds74]_ to calculate the
- value of the 6j symbol exactly. Note that the formula contains
- alternating sums over large factorials and is therefore unsuitable
- for finite precision arithmetic and only useful for a computer
- algebra system [Rasch03]_.
- """
- res = (-1) ** int(j_1 + j_2 + j_4 + j_5) * \
- racah(j_1, j_2, j_5, j_4, j_3, j_6, prec)
- return res
- def wigner_9j(j_1, j_2, j_3, j_4, j_5, j_6, j_7, j_8, j_9, prec=None):
- r"""
- Calculate the Wigner 9j symbol
- `\operatorname{Wigner9j}(j_1,j_2,j_3,j_4,j_5,j_6,j_7,j_8,j_9)`.
- Parameters
- ==========
- j_1, ..., j_9 :
- Integer or half integer.
- prec : precision, default
- ``None``. Providing a precision can
- drastically speed up the calculation.
- Returns
- =======
- Rational number times the square root of a rational number
- (if ``prec=None``), or real number if a precision is given.
- Examples
- ========
- >>> from sympy.physics.wigner import wigner_9j
- >>> wigner_9j(1,1,1, 1,1,1, 1,1,0, prec=64) # ==1/18
- 0.05555555...
- >>> wigner_9j(1/2,1/2,0, 1/2,3/2,1, 0,1,1, prec=64) # ==1/6
- 0.1666666...
- It is an error to have arguments that are not integer or half
- integer values or do not fulfill the triangle relation::
- sage: wigner_9j(0.5,0.5,0.5, 0.5,0.5,0.5, 0.5,0.5,0.5,prec=64)
- Traceback (most recent call last):
- ...
- ValueError: j values must be integer or half integer and fulfill the triangle relation
- sage: wigner_9j(1,1,1, 0.5,1,1.5, 0.5,1,2.5,prec=64)
- Traceback (most recent call last):
- ...
- ValueError: j values must be integer or half integer and fulfill the triangle relation
- Algorithm
- =========
- This function uses the algorithm of [Edmonds74]_ to calculate the
- value of the 3j symbol exactly. Note that the formula contains
- alternating sums over large factorials and is therefore unsuitable
- for finite precision arithmetic and only useful for a computer
- algebra system [Rasch03]_.
- """
- imax = int(min(j_1 + j_9, j_2 + j_6, j_4 + j_8) * 2)
- imin = imax % 2
- sumres = 0
- for kk in range(imin, int(imax) + 1, 2):
- sumres = sumres + (kk + 1) * \
- racah(j_1, j_2, j_9, j_6, j_3, kk / 2, prec) * \
- racah(j_4, j_6, j_8, j_2, j_5, kk / 2, prec) * \
- racah(j_1, j_4, j_9, j_8, j_7, kk / 2, prec)
- return sumres
- def gaunt(l_1, l_2, l_3, m_1, m_2, m_3, prec=None):
- r"""
- Calculate the Gaunt coefficient.
- Explanation
- ===========
- The Gaunt coefficient is defined as the integral over three
- spherical harmonics:
- .. math::
- \begin{aligned}
- \operatorname{Gaunt}(l_1,l_2,l_3,m_1,m_2,m_3)
- &=\int Y_{l_1,m_1}(\Omega)
- Y_{l_2,m_2}(\Omega) Y_{l_3,m_3}(\Omega) \,d\Omega \\
- &=\sqrt{\frac{(2l_1+1)(2l_2+1)(2l_3+1)}{4\pi}}
- \operatorname{Wigner3j}(l_1,l_2,l_3,0,0,0)
- \operatorname{Wigner3j}(l_1,l_2,l_3,m_1,m_2,m_3)
- \end{aligned}
- Parameters
- ==========
- l_1, l_2, l_3, m_1, m_2, m_3 :
- Integer.
- prec - precision, default: ``None``.
- Providing a precision can
- drastically speed up the calculation.
- Returns
- =======
- Rational number times the square root of a rational number
- (if ``prec=None``), or real number if a precision is given.
- Examples
- ========
- >>> from sympy.physics.wigner import gaunt
- >>> gaunt(1,0,1,1,0,-1)
- -1/(2*sqrt(pi))
- >>> gaunt(1000,1000,1200,9,3,-12).n(64)
- 0.00689500421922113448...
- It is an error to use non-integer values for `l` and `m`::
- sage: gaunt(1.2,0,1.2,0,0,0)
- Traceback (most recent call last):
- ...
- ValueError: l values must be integer
- sage: gaunt(1,0,1,1.1,0,-1.1)
- Traceback (most recent call last):
- ...
- ValueError: m values must be integer
- Notes
- =====
- The Gaunt coefficient obeys the following symmetry rules:
- - invariant under any permutation of the columns
- .. math::
- \begin{aligned}
- Y(l_1,l_2,l_3,m_1,m_2,m_3)
- &=Y(l_3,l_1,l_2,m_3,m_1,m_2) \\
- &=Y(l_2,l_3,l_1,m_2,m_3,m_1) \\
- &=Y(l_3,l_2,l_1,m_3,m_2,m_1) \\
- &=Y(l_1,l_3,l_2,m_1,m_3,m_2) \\
- &=Y(l_2,l_1,l_3,m_2,m_1,m_3)
- \end{aligned}
- - invariant under space inflection, i.e.
- .. math::
- Y(l_1,l_2,l_3,m_1,m_2,m_3)
- =Y(l_1,l_2,l_3,-m_1,-m_2,-m_3)
- - symmetric with respect to the 72 Regge symmetries as inherited
- for the `3j` symbols [Regge58]_
- - zero for `l_1`, `l_2`, `l_3` not fulfilling triangle relation
- - zero for violating any one of the conditions: `l_1 \ge |m_1|`,
- `l_2 \ge |m_2|`, `l_3 \ge |m_3|`
- - non-zero only for an even sum of the `l_i`, i.e.
- `L = l_1 + l_2 + l_3 = 2n` for `n` in `\mathbb{N}`
- Algorithms
- ==========
- This function uses the algorithm of [Liberatodebrito82]_ to
- calculate the value of the Gaunt coefficient exactly. Note that
- the formula contains alternating sums over large factorials and is
- therefore unsuitable for finite precision arithmetic and only
- useful for a computer algebra system [Rasch03]_.
- Authors
- =======
- Jens Rasch (2009-03-24): initial version for Sage.
- """
- if int(l_1) != l_1 or int(l_2) != l_2 or int(l_3) != l_3:
- raise ValueError("l values must be integer")
- if int(m_1) != m_1 or int(m_2) != m_2 or int(m_3) != m_3:
- raise ValueError("m values must be integer")
- sumL = l_1 + l_2 + l_3
- bigL = sumL // 2
- a1 = l_1 + l_2 - l_3
- if a1 < 0:
- return S.Zero
- a2 = l_1 - l_2 + l_3
- if a2 < 0:
- return S.Zero
- a3 = -l_1 + l_2 + l_3
- if a3 < 0:
- return S.Zero
- if sumL % 2:
- return S.Zero
- if (m_1 + m_2 + m_3) != 0:
- return S.Zero
- if (abs(m_1) > l_1) or (abs(m_2) > l_2) or (abs(m_3) > l_3):
- return S.Zero
- imin = max(-l_3 + l_1 + m_2, -l_3 + l_2 - m_1, 0)
- imax = min(l_2 + m_2, l_1 - m_1, l_1 + l_2 - l_3)
- maxfact = max(l_1 + l_2 + l_3 + 1, imax + 1)
- _calc_factlist(maxfact)
- argsqrt = (2 * l_1 + 1) * (2 * l_2 + 1) * (2 * l_3 + 1) * \
- _Factlist[l_1 - m_1] * _Factlist[l_1 + m_1] * _Factlist[l_2 - m_2] * \
- _Factlist[l_2 + m_2] * _Factlist[l_3 - m_3] * _Factlist[l_3 + m_3] / \
- (4*pi)
- ressqrt = sqrt(argsqrt)
- prefac = Integer(_Factlist[bigL] * _Factlist[l_2 - l_1 + l_3] *
- _Factlist[l_1 - l_2 + l_3] * _Factlist[l_1 + l_2 - l_3])/ \
- _Factlist[2 * bigL + 1]/ \
- (_Factlist[bigL - l_1] *
- _Factlist[bigL - l_2] * _Factlist[bigL - l_3])
- sumres = 0
- for ii in range(int(imin), int(imax) + 1):
- den = _Factlist[ii] * _Factlist[ii + l_3 - l_1 - m_2] * \
- _Factlist[l_2 + m_2 - ii] * _Factlist[l_1 - ii - m_1] * \
- _Factlist[ii + l_3 - l_2 + m_1] * _Factlist[l_1 + l_2 - l_3 - ii]
- sumres = sumres + Integer((-1) ** ii) / den
- res = ressqrt * prefac * sumres * Integer((-1) ** (bigL + l_3 + m_1 - m_2))
- if prec is not None:
- res = res.n(prec)
- return res
- class Wigner3j(Function):
- def doit(self, **hints):
- if all(obj.is_number for obj in self.args):
- return wigner_3j(*self.args)
- else:
- return self
- def dot_rot_grad_Ynm(j, p, l, m, theta, phi):
- r"""
- Returns dot product of rotational gradients of spherical harmonics.
- Explanation
- ===========
- This function returns the right hand side of the following expression:
- .. math ::
- \vec{R}Y{_j^{p}} \cdot \vec{R}Y{_l^{m}} = (-1)^{m+p}
- \sum\limits_{k=|l-j|}^{l+j}Y{_k^{m+p}} * \alpha_{l,m,j,p,k} *
- \frac{1}{2} (k^2-j^2-l^2+k-j-l)
- Arguments
- =========
- j, p, l, m .... indices in spherical harmonics (expressions or integers)
- theta, phi .... angle arguments in spherical harmonics
- Example
- =======
- >>> from sympy import symbols
- >>> from sympy.physics.wigner import dot_rot_grad_Ynm
- >>> theta, phi = symbols("theta phi")
- >>> dot_rot_grad_Ynm(3, 2, 2, 0, theta, phi).doit()
- 3*sqrt(55)*Ynm(5, 2, theta, phi)/(11*sqrt(pi))
- """
- j = sympify(j)
- p = sympify(p)
- l = sympify(l)
- m = sympify(m)
- theta = sympify(theta)
- phi = sympify(phi)
- k = Dummy("k")
- def alpha(l,m,j,p,k):
- return sqrt((2*l+1)*(2*j+1)*(2*k+1)/(4*pi)) * \
- Wigner3j(j, l, k, S.Zero, S.Zero, S.Zero) * \
- Wigner3j(j, l, k, p, m, -m-p)
- return (S.NegativeOne)**(m+p) * Sum(Ynm(k, m+p, theta, phi) * alpha(l,m,j,p,k) / 2 \
- *(k**2-j**2-l**2+k-j-l), (k, abs(l-j), l+j))
- def wigner_d_small(J, beta):
- """Return the small Wigner d matrix for angular momentum J.
- Explanation
- ===========
- J : An integer, half-integer, or SymPy symbol for the total angular
- momentum of the angular momentum space being rotated.
- beta : A real number representing the Euler angle of rotation about
- the so-called line of nodes. See [Edmonds74]_.
- Returns
- =======
- A matrix representing the corresponding Euler angle rotation( in the basis
- of eigenvectors of `J_z`).
- .. math ::
- \\mathcal{d}_{\\beta} = \\exp\\big( \\frac{i\\beta}{\\hbar} J_y\\big)
- The components are calculated using the general form [Edmonds74]_,
- equation 4.1.15.
- Examples
- ========
- >>> from sympy import Integer, symbols, pi, pprint
- >>> from sympy.physics.wigner import wigner_d_small
- >>> half = 1/Integer(2)
- >>> beta = symbols("beta", real=True)
- >>> pprint(wigner_d_small(half, beta), use_unicode=True)
- ⎡ ⎛β⎞ ⎛β⎞⎤
- ⎢cos⎜─⎟ sin⎜─⎟⎥
- ⎢ ⎝2⎠ ⎝2⎠⎥
- ⎢ ⎥
- ⎢ ⎛β⎞ ⎛β⎞⎥
- ⎢-sin⎜─⎟ cos⎜─⎟⎥
- ⎣ ⎝2⎠ ⎝2⎠⎦
- >>> pprint(wigner_d_small(2*half, beta), use_unicode=True)
- ⎡ 2⎛β⎞ ⎛β⎞ ⎛β⎞ 2⎛β⎞ ⎤
- ⎢ cos ⎜─⎟ √2⋅sin⎜─⎟⋅cos⎜─⎟ sin ⎜─⎟ ⎥
- ⎢ ⎝2⎠ ⎝2⎠ ⎝2⎠ ⎝2⎠ ⎥
- ⎢ ⎥
- ⎢ ⎛β⎞ ⎛β⎞ 2⎛β⎞ 2⎛β⎞ ⎛β⎞ ⎛β⎞⎥
- ⎢-√2⋅sin⎜─⎟⋅cos⎜─⎟ - sin ⎜─⎟ + cos ⎜─⎟ √2⋅sin⎜─⎟⋅cos⎜─⎟⎥
- ⎢ ⎝2⎠ ⎝2⎠ ⎝2⎠ ⎝2⎠ ⎝2⎠ ⎝2⎠⎥
- ⎢ ⎥
- ⎢ 2⎛β⎞ ⎛β⎞ ⎛β⎞ 2⎛β⎞ ⎥
- ⎢ sin ⎜─⎟ -√2⋅sin⎜─⎟⋅cos⎜─⎟ cos ⎜─⎟ ⎥
- ⎣ ⎝2⎠ ⎝2⎠ ⎝2⎠ ⎝2⎠ ⎦
- From table 4 in [Edmonds74]_
- >>> pprint(wigner_d_small(half, beta).subs({beta:pi/2}), use_unicode=True)
- ⎡ √2 √2⎤
- ⎢ ── ──⎥
- ⎢ 2 2 ⎥
- ⎢ ⎥
- ⎢-√2 √2⎥
- ⎢──── ──⎥
- ⎣ 2 2 ⎦
- >>> pprint(wigner_d_small(2*half, beta).subs({beta:pi/2}),
- ... use_unicode=True)
- ⎡ √2 ⎤
- ⎢1/2 ── 1/2⎥
- ⎢ 2 ⎥
- ⎢ ⎥
- ⎢-√2 √2 ⎥
- ⎢──── 0 ── ⎥
- ⎢ 2 2 ⎥
- ⎢ ⎥
- ⎢ -√2 ⎥
- ⎢1/2 ──── 1/2⎥
- ⎣ 2 ⎦
- >>> pprint(wigner_d_small(3*half, beta).subs({beta:pi/2}),
- ... use_unicode=True)
- ⎡ √2 √6 √6 √2⎤
- ⎢ ── ── ── ──⎥
- ⎢ 4 4 4 4 ⎥
- ⎢ ⎥
- ⎢-√6 -√2 √2 √6⎥
- ⎢──── ──── ── ──⎥
- ⎢ 4 4 4 4 ⎥
- ⎢ ⎥
- ⎢ √6 -√2 -√2 √6⎥
- ⎢ ── ──── ──── ──⎥
- ⎢ 4 4 4 4 ⎥
- ⎢ ⎥
- ⎢-√2 √6 -√6 √2⎥
- ⎢──── ── ──── ──⎥
- ⎣ 4 4 4 4 ⎦
- >>> pprint(wigner_d_small(4*half, beta).subs({beta:pi/2}),
- ... use_unicode=True)
- ⎡ √6 ⎤
- ⎢1/4 1/2 ── 1/2 1/4⎥
- ⎢ 4 ⎥
- ⎢ ⎥
- ⎢-1/2 -1/2 0 1/2 1/2⎥
- ⎢ ⎥
- ⎢ √6 √6 ⎥
- ⎢ ── 0 -1/2 0 ── ⎥
- ⎢ 4 4 ⎥
- ⎢ ⎥
- ⎢-1/2 1/2 0 -1/2 1/2⎥
- ⎢ ⎥
- ⎢ √6 ⎥
- ⎢1/4 -1/2 ── -1/2 1/4⎥
- ⎣ 4 ⎦
- """
- M = [J-i for i in range(2*J+1)]
- d = zeros(2*J+1)
- for i, Mi in enumerate(M):
- for j, Mj in enumerate(M):
- # We get the maximum and minimum value of sigma.
- sigmamax = max([-Mi-Mj, J-Mj])
- sigmamin = min([0, J-Mi])
- dij = sqrt(factorial(J+Mi)*factorial(J-Mi) /
- factorial(J+Mj)/factorial(J-Mj))
- terms = [(-1)**(J-Mi-s) *
- binomial(J+Mj, J-Mi-s) *
- binomial(J-Mj, s) *
- cos(beta/2)**(2*s+Mi+Mj) *
- sin(beta/2)**(2*J-2*s-Mj-Mi)
- for s in range(sigmamin, sigmamax+1)]
- d[i, j] = dij*Add(*terms)
- return ImmutableMatrix(d)
- def wigner_d(J, alpha, beta, gamma):
- """Return the Wigner D matrix for angular momentum J.
- Explanation
- ===========
- J :
- An integer, half-integer, or SymPy symbol for the total angular
- momentum of the angular momentum space being rotated.
- alpha, beta, gamma - Real numbers representing the Euler.
- Angles of rotation about the so-called vertical, line of nodes, and
- figure axes. See [Edmonds74]_.
- Returns
- =======
- A matrix representing the corresponding Euler angle rotation( in the basis
- of eigenvectors of `J_z`).
- .. math ::
- \\mathcal{D}_{\\alpha \\beta \\gamma} =
- \\exp\\big( \\frac{i\\alpha}{\\hbar} J_z\\big)
- \\exp\\big( \\frac{i\\beta}{\\hbar} J_y\\big)
- \\exp\\big( \\frac{i\\gamma}{\\hbar} J_z\\big)
- The components are calculated using the general form [Edmonds74]_,
- equation 4.1.12.
- Examples
- ========
- The simplest possible example:
- >>> from sympy.physics.wigner import wigner_d
- >>> from sympy import Integer, symbols, pprint
- >>> half = 1/Integer(2)
- >>> alpha, beta, gamma = symbols("alpha, beta, gamma", real=True)
- >>> pprint(wigner_d(half, alpha, beta, gamma), use_unicode=True)
- ⎡ ⅈ⋅α ⅈ⋅γ ⅈ⋅α -ⅈ⋅γ ⎤
- ⎢ ─── ─── ─── ───── ⎥
- ⎢ 2 2 ⎛β⎞ 2 2 ⎛β⎞ ⎥
- ⎢ ℯ ⋅ℯ ⋅cos⎜─⎟ ℯ ⋅ℯ ⋅sin⎜─⎟ ⎥
- ⎢ ⎝2⎠ ⎝2⎠ ⎥
- ⎢ ⎥
- ⎢ -ⅈ⋅α ⅈ⋅γ -ⅈ⋅α -ⅈ⋅γ ⎥
- ⎢ ───── ─── ───── ───── ⎥
- ⎢ 2 2 ⎛β⎞ 2 2 ⎛β⎞⎥
- ⎢-ℯ ⋅ℯ ⋅sin⎜─⎟ ℯ ⋅ℯ ⋅cos⎜─⎟⎥
- ⎣ ⎝2⎠ ⎝2⎠⎦
- """
- d = wigner_d_small(J, beta)
- M = [J-i for i in range(2*J+1)]
- D = [[exp(I*Mi*alpha)*d[i, j]*exp(I*Mj*gamma)
- for j, Mj in enumerate(M)] for i, Mi in enumerate(M)]
- return ImmutableMatrix(D)
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