qimpy.math

Math functions extending the core torch set.

Functions

prime_factorization	Get list of prime factors of N in ascending order
fft_suitable	Check whether N has only small prime factors.
ceildiv	Compute ceil(num/den) with purely integer operations
cis	Compute complex exponential exp(i x).
abs_squared	Compute absolute value squared of complex or real tensor.
dagger	Conjugate transpose of a batch of matrices.
accum_norm_	Accumulate \(f |x|^2\) to out in-place.
accum_prod_	Accumulate \(f x y\) to out in-place.
ortho_matrix	Return orthonormalization matrix of a basis.
eighg	Solve Hermitian generalized eigenvalue problem.

Classes

RadialFunction

Set of radial functions in real and reciprocal space.

Modules

spherical_harmonics	Calculate spherical harmonics and their product expansions.
spherical_bessel	Calculate spherical Bessel functions.
quintic_spline	Generate and evaluate quintic (fifth-order) splines.