rlaplaza

#!/usr/bin/env python3

import os
import sys
import numpy as np
import ase

# New official implementation
from tblite.ase import TBLite as XTB3

rlaplaza

#!/usr/bin/env python
# coding: utf-8

# In[3]:


import numpy as np
import matplotlib.pyplot as plt
import pandas as pd

rlaplaza

def shift_bit_length(n):
    return 1 << (n - 1).bit_length()

def sample_one_sphere(coords, radius, n, sobol=True):
    if sobol:
        m = int(np.log2(shift_bit_length(n)))
        x = norm.ppf(qmc.Sobol(d=3, scramble=True).random_base2(m))
    else:
        x = np.random.normal(size=(n, 3))
    ssq = np.sum(x**2, axis=1)