quemb.shared.helper

Functions

add_docstring(doc)	Add a docstring to a function as decorator.
add_init_docstring(obj)	Add a sensible docstring to the __init__ method of an attrs class
clean_overlap(M[, epsilon])	We assume that M is a (not necessarily square) overlap matrix between ortho-normal vectors.
copy_docstring(f)	Copy docstring from another function as decorator.
delete_multiple_files(*args)
ensure(condition[, message])	This function can be used instead of assert, if the test should be always executed.
gauss_sum(n)	Return the sum \(\sum_{i=1}^n i\)
get_calling_function_name()	Do stack inspection shenanigan to obtain the name of the calling function
get_flexible_n_eri(p_max, q_max, r_max, s_max)	Return the number of unique ERIs but allowing different number of orbitals.
jitclass([cls_or_spec, spec])	Decorator to make a class jit-able.
n_eri(n)
n_symmetric(n)	The number if symmetry-equivalent pairs i <= j, for i <= n and j <= n
ncore_(z)
njit([f])	Type-safe jit wrapper that caches the compiled function
ravel_C(a, b, n_cols)	Flatten the index a, b assuming row-mayor/C indexing
ravel_Fortran(a, b, n_rows)	Flatten the index a, b assuming column-mayor/Fortran indexing
ravel_eri_idx(a, b, c, d)	Return compound index given four indices using Yoshimine sort and assuming 8-fold permutational symmetry
ravel_symmetric(a, b)	Flatten the index a, b assuming symmetry.
symmetric_different_size(m, n)	Return the number of unique elements in a symmetric matrix of different row and column length
union_of_seqs(*seqs)	Merge multiple sequences into a single OrderedSet.
unravel_eri_idx(i)	Invert ravel_eri_idx()
unravel_symmetric(i)
unused(*args)

Classes

Timer([message])

Simple class to time code execution