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import numpy as np


def cgsolve_dir_sym(get_A, get_b, x, thresh=1e-10, max_cycles=10_000):
    """Solve 'Ax = b for x' for SYMMETRIC matrix A.

    For the case of density matrix projection b would correspond to the mixed
    overlap matrix S_21 w/ shape (dim2, dim1) and A would be the SYMMETRIC overlap
    matrix in the new basis set w/ shape (dim2, dim2).

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#!/usr/bin/env python

import argparse
import io
from math import sqrt
from pathlib import Path
import struct
import sys

import numpy as np

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import numpy as np


def is_linear(coords3d: np.ndarray, rad_thresh: float = 1e-12) -> bool:
    """Determine linearity of points in R³.

    Linearity is checked by comparing dot products between
    successive point pairs. Coinciding points are NOT checked.
    """

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#!/usr/bin/env python3

import asyncio
import datetime
import functools
from pathlib import Path

import numpy as np
import matplotlib.pyplot as plt

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import argparse
import itertools as it
from pathlib import Path
import psutil
import sys
import time

import numpy as np
import scipy as sp
from scipy.spatial.distance import pdist

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! gfortran -lblas fkill.f90 && ./a.out
program fkill
    use iso_fortran_env, only: int32, int64, real64

    implicit none

    integer(kind=int32) :: i
    integer(kind=int64) :: mat_sizes(5) = (/ 10, 50, 100, 200, 250 /)
    integer(kind=int64) :: ms
    real(kind=real64), allocatable, dimension(:, :) :: mat, res

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#!/usr/bin/env python3


import os
from pathlib import Path
import shutil
import traceback

from pysisyphus.calculators import ORCA
from pysisyphus.helpers import geom_loader

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#!/usr/bin/env python3

import argparse
import sys

from pysisyphus.Geometry import Geometry
from pysisyphus.helpers import geom_loader


def parse_args(args):

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#!/usr/bin/env python

import os
from pathlib import Path
import subprocess
import sys
import tempfile

import yaml

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import numpy as np

from pysisyphus.Geometry import Geometry
from pysisyphus.optimizers.Optimizer import Optimizer
from pysisyphus.optimizers.LBFGS import LBFGS
from pysisyphus.optimizers.RFOptimizer import RFOptimizer
from pysisyphus.optimizers.closures import small_lbfgs_closure
from pysisyphus.optimizers.restrict_step import scale_by_max_step
from pysisyphus.helpers_pure import highlight_text