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import numpy as np
from dynasor.core.rho_j_q_numba import rho_q as rho_q_numba
from dynasor.core.rho_j_q_numba import rho_j_q as rho_j_q_numba
def calc_rho_q(x, q):
"""Calculate rho(q) of particle coordinates x.
Will call external function rho_q to calculate the
particle density in q-space.
Particle coordinates and q-space points of interest are
passed as input via x and q, respectively.
"""
assert x.shape[1] == 3
assert q.shape[1] == 3
Nx, _ = x.shape
Nq, _ = q.shape
rho_q = np.zeros(Nq, dtype=np.complex128)
x = x.copy() # Don't ask why
rho_q_numba(x, q, rho_q)
return rho_q
def calc_rho_j_q(x, v, q):
"""As calc_rho_q, but calculate also velocities in q-space
"""
assert x.shape == v.shape
assert x.shape[1] == 3
assert v.shape[1] == 3
assert q.shape[1] == 3
Nx, _ = x.shape
Nq, _ = q.shape
rho_q = np.zeros(Nq, dtype=np.complex128)
j_q = np.zeros((Nq, 3), dtype=np.complex128)
x = x.copy()
v = v.copy()
rho_j_q_numba(x, v, q, rho_q, j_q)
return rho_q, j_q
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