exatomic.algorithms.numerical module

Numerical methods and classes

Everything in this module is implemented in numba.

exatomic.algorithms.numerical.fac(n)

exatomic.algorithms.numerical.fac2(n)

exatomic.algorithms.numerical.dfac21(n)

exatomic.algorithms.numerical.choose(n, k)

exatomic.algorithms.numerical.sdist(ax, ay, az, bx, by, bz)

exatomic.algorithms.numerical.density_from_momatrix(cmat, occvec)

exatomic.algorithms.numerical.density_as_square(denvec)

exatomic.algorithms.numerical.momatrix_as_square(movec)

exatomic.algorithms.numerical.reorder_matrix(uni_to_reorder, ordered_uni, attr='momatrix', mocoefs='coef')

Reorders matrix elements in a uni_to_reorder by the basis set order defined in ordered_uni.

Parameters:

• uni_to_reorder (Universe) – uni to reorder

• ordered_uni (Universe) – ordered uni

• attr (str) – specify if non-standard matrices (default “momatrix”)

• mocoefs (str) – column name in gettattr(uni_to_reorder, attr)

Returns:

reordered (pd.DataFrame) – reordered matrix with labeled columns and indices