LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-12-22 20:35:19 +01:00
Code Issues Releases Wiki Activity

Beter unit test

Browse Source
This commit is contained in:
Thomas Applencourt 2015-03-30 10:15:35 +02:00
parent 6bdbe6a78c
commit aa7bfdc46d
1 changed files with 62 additions and 22 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

84
tests/unit_test/unit_test.py
View File

@ -3,48 +3,81 @@
import unittest
import subprocess
import os
import sys
qpackage_root = os.environ['QPACKAGE_ROOT']
import sys
EZFIO = "{0}/EZFIO".format(qpackage_root)
sys.path = [EZFIO + "/Python"] + sys.path
from ezfio import ezfio
from collections import defaultdict
# ~#~#~ #
# O p t #
# ~#~#~ #
precision = 1.e-8
from collections import defaultdict
# A test get a geo file and a basis file.
# A global dict containt the result for this test
# A test return True or Raise a error !
# More ezfio condition you set, beter it is
def init_folder(name, basis):
def init_folder(geo, basis, mult=1):
'''
Take a geo in arg (aka a existing geo.xyz in test/)
And create the geo.ezfio with the adeguate basis and multipliciti
DO NOT CHECK IS THE EZFIO FOLDER ALREADY EXIST
'''
cmd = "cp {0}/tests/{1}.xyz .".format(qpackage_root, name)
cmd = "cp {0}/tests/{1}.xyz .".format(qpackage_root, geo)
subprocess.check_call([cmd], shell=True)
cmd = "qp_create_ezfio_from_xyz -b {0} {1}.xyz".format(basis, name)
cmd = "qp_create_ezfio_from_xyz -b {0} -m {1} {2}.xyz".format(basis,
mult,
geo)
subprocess.check_call([cmd], shell=True)
def run_hf(name, basis):
def get_error_message(l_exepected, l_cur):
l_msg = ["Need {0} get {1}".format(i,j) for i,j in zip(l_exepected,l_cur)]
return "\n".join(l_msg)
def run_hf(geo, basis):
"""
Run a simle by default hf
EZFIO path = geo.ezfio
"""
ref_energy = defaultdict(dict)
ref_energy["sto-3g"]["methane"] = -39.7267433402
init_folder(name, basis)
init_folder(geo, basis)
cmd = "qp_run SCF {0}.ezfio/".format(name)
cmd = "qp_run SCF {0}.ezfio/".format(geo)
subprocess.check_call([cmd], shell=True)
ezfio.set_file("{0}.ezfio".format(name))
ezfio.set_file("{0}.ezfio".format(geo))
cur_e = ezfio.get_hartree_fock_energy()
ref_e = ref_energy[basis][geo]
return abs(cur_e - ref_energy[basis][name]) <= precision
if abs(cur_e - ref_e) <= precision:
return True
else:
raise ValueError(get_error_message([ref_e], [cur_e]))
def run_full_ci_10k_pt2_end(name, basis):
def run_full_ci_10k_pt2_end(geo, basis):
"""
Run a Full_ci with 10k with the TruePT2
EZFIO path = geo.ezfio
"""
ref_energy_var = defaultdict(dict)
ref_energy_pt2 = defaultdict(dict)
@ -52,29 +85,36 @@ def run_full_ci_10k_pt2_end(name, basis):
ref_energy_var["sto-3g"]["methane"] = -0.398058753535695E+02
ref_energy_pt2["sto-3g"]["methane"] = -0.398059182483741E+02
ezfio.set_file("{0}.ezfio".format(name))
ezfio.set_file("{0}.ezfio".format(geo))
ezfio.full_ci_do_pt2_end = True
ezfio.full_ci_n_det_max_fci = 10000
ezfio.full_ci_pt2_max = 1.e-8
cmd = "qp_run full_ci {0}.ezfio/".format(name)
cmd = "qp_run full_ci {0}.ezfio/".format(geo)
subprocess.check_call([cmd], shell=True)
cur_var = ezfio.get_full_ci_energy()
cur_pt2 = ezfio.get_full_ci_energy_pt2()
t = [abs(cur_var - ref_energy_var[basis][name]) <= precision,
abs(cur_pt2 - ref_energy_pt2[basis][name]) <= precision]
ref_var = ref_energy_var[basis][geo]
ref_pt2 = ref_energy_pt2[basis][geo]
return all(t)
t = [abs(cur_var - ref_var) <= precision,
abs(cur_pt2 - ref_pt2) <= precision]
def run_big_test(name, basis):
if run_hf(name, basis):
return run_full_ci_10k_pt2_end(name, basis)
if all(t):
return True
else:
raise ValueError("Fail un run_hf")
raise ValueError(get_error_message([ref_var, ref_pt2],
[cur_var, cur_pt2]))
def run_big_test(geo, basis):
run_hf(geo, basis)
run_full_ci_10k_pt2_end(geo, basis)
return True
class SimplisticTest(unittest.TestCase):