import numpy as np
from gpaw.grid_descriptor import GridDescriptor
from gpaw.test import equal
gd = GridDescriptor([4, 4, 4])
a = gd.empty(dtype=complex)
a[:] = 1.0
assert gd.integrate(a.real, a.real) == 1.0
def mic(r_v, pbc_c):
"Mnimal image convention in an [1.0] * 3 unit cell"
r_c = r_v % 1.0
r_c -= (2 * r_c).astype(int)
return np.where(pbc_c, r_c, r_v)
pbc_c = [1, 1, 0]
gd = GridDescriptor([10] * 3, cell_cv=[1.] * 3, pbc_c=pbc_c)
# Point outside box in non-periodic direction should stay
r_v = np.array([0.01, 2.49, 0.01])
dr_cG = gd.get_grid_point_distance_vectors(r_v)
equal(dr_cG[:, 0, 0, 0], mic(np.dot(gd.h_cv, gd.beg_c) - r_v, pbc_c), 1e-15)
# Point outside box in periodic direction should be folded inside
r_v = np.array([2.49, 0.01, 0.01])
dr_cG = gd.get_grid_point_distance_vectors(r_v)
equal(dr_cG[:, 0, 0, 0], mic(np.dot(gd.h_cv, gd.beg_c) - r_v, pbc_c), 1e-15)
