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import numpy as np
import time
np.random.seed(0)
import gau2grid as gg
### Options
#npoints = int(5)
npoints = int(1.e5)
L = 2
nprim = 1
spherical = False
spherical = True
do_transpose = False
#do_transpose = True
### Test
xyz = np.random.rand(3, npoints)
grad_inds = ["PHI_X", "PHI_Y", "PHI_Z"]
hess_inds = ["PHI_XX", "PHI_XY", "PHI_XZ", "PHI_YY", "PHI_YZ", "PHI_ZZ"]
def compare(test, ref, grad):
"""
Compares two results
"""
print("%-6s %s" % ("PHI", np.allclose(test["PHI"], ref["PHI"])))
if grad > 0:
print('--')
for key in grad_inds:
print("%-6s %s" % (key, np.allclose(test[key], ref[key])))
if grad > 1:
print('--')
for key in hess_inds:
print("%-6s %s" % (key, np.allclose(test[key], ref[key])))
def transpose_dict(inp, out):
return
#pygg.fast_transpose(inp[k], out[k])
def build_out(nvals, npoints, grad):
"""
Builds output zeros to prevent cost effecting timings
"""
inds = ["PHI"]
if grad > 0:
inds += grad_inds
if grad > 1:
inds += hess_inds
return {k: np.zeros((nvals, npoints)) for k in inds}
ncart = int((L + 1) * (L + 2) / 2)
nsph = L * 2 + 1
nvals = ncart
if spherical:
nvals = nsph
coefs = np.arange(nprim, dtype=np.double) + 1
exps = np.arange(nprim, dtype=np.double) + 2
#center = np.array([5, 5, 5])
center = np.array([0, 0, 0], dtype=np.double)
### Points
# Call pyGG
gg_out = build_out(nvals, npoints, 0)
tran_out = build_out(npoints, nvals, 0)
t = time.time()
if do_transpose:
transpose_dict(gg_out, tran_out)
gg.collocation(xyz, L, coefs, exps, center, grad=0, spherical=spherical, out=gg_out)
#gg_out["PHI"] = gg_out["PHI"].copy().reshape(npoints, nvals).T
ctime = (time.time() - t)
# Call NP GG
t = time.time()
np_out = gg.ref.collocation(xyz, L, coefs, exps, center, grad=0, spherical=spherical, cartesian_order="row")
pytime = (time.time() - t)
# print(c_out.shape)
# print(np_out["PHI"].shape)
print("PHI")
compare(gg_out, np_out, 0)
#print(np_out["PHI"])
#print(gg_out["PHI"])
print("C time %12.6f" % ctime)
print("Py time %12.6f" % pytime)
print("Ratio %12.6f" % (pytime / ctime))
### Derivatives
print("\nDerivative")
# Call pyGG
gg_out = build_out(nvals, npoints, 1)
tran_out = build_out(npoints, nvals, 1)
t = time.time()
if do_transpose:
transpose_dict(gg_out, tran_out)
gg.collocation(xyz, L, coefs, exps, center, grad=1, spherical=spherical, out=gg_out)
ctime = (time.time() - t)
# Call NP GG
t = time.time()
np_out = gg.ref.collocation(xyz, L, coefs, exps, center, grad=1, spherical=spherical, cartesian_order="row")
pytime = (time.time() - t)
compare(gg_out, np_out, 1)
print("C time %12.6f" % ctime)
print("Py time %12.6f" % pytime)
print("Ratio %12.6f" % (pytime / ctime))
### Hessian
print("\nHessian")
gg_out = build_out(nvals, npoints, 2)
tran_out = build_out(npoints, nvals, 2)
t = time.time()
gg.collocation(xyz, L, coefs, exps, center, grad=2, spherical=spherical, out=gg_out)
if do_transpose:
transpose_dict(gg_out, tran_out)
ctime = (time.time() - t)
# Call NP GG
t = time.time()
np_out = gg.ref.collocation(xyz, L, coefs, exps, center, grad=2, spherical=spherical, cartesian_order="row")
pytime = (time.time() - t)
#print(np_out["PHI_X"])
#print(np_out["PHI_Y"])
#print(np_out["PHI_Z"])
compare(gg_out, np_out, 2)
print("C time %12.6f" % ctime)
print("Py time %12.6f" % pytime)
print("Ratio %12.6f" % (pytime / ctime))
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