mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-29 16:34:50 +02:00
87 lines
2.0 KiB
Python
87 lines
2.0 KiB
Python
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#!/usr/bin/env python
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# -*- coding: utf-8 -*-
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import unittest
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import subprocess
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import os
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qpackage_root = os.environ['QPACKAGE_ROOT']
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import sys
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EZFIO = "{0}/EZFIO".format(qpackage_root)
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sys.path = [EZFIO + "/Python"] + sys.path
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from ezfio import ezfio
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precision = 1.e-8
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from collections import defaultdict
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def init_folder(name, basis):
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cmd = "cp {0}/tests/{1}.xyz .".format(qpackage_root, name)
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subprocess.check_call([cmd], shell=True)
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cmd = "qp_create_ezfio_from_xyz -b {0} {1}.xyz".format(basis, name)
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subprocess.check_call([cmd], shell=True)
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def run_hf(name, basis):
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ref_energy = defaultdict(dict)
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ref_energy["sto-3g"]["methane"] = -39.7267433402
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init_folder(name, basis)
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cmd = "qp_run SCF {0}.ezfio/".format(name)
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subprocess.check_call([cmd], shell=True)
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ezfio.set_file("{0}.ezfio".format(name))
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cur_e = ezfio.get_hartree_fock_energy()
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return abs(cur_e - ref_energy[basis][name]) <= precision
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def run_full_ci_10k_pt2_end(name, basis):
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ref_energy_var = defaultdict(dict)
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ref_energy_pt2 = defaultdict(dict)
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ref_energy_var["sto-3g"]["methane"] = -0.398058753535695E+02
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ref_energy_pt2["sto-3g"]["methane"] = -0.398059182483741E+02
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ezfio.set_file("{0}.ezfio".format(name))
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ezfio.full_ci_do_pt2_end = True
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ezfio.full_ci_n_det_max_fci = 10000
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ezfio.full_ci_pt2_max = 1.e-8
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cmd = "qp_run full_ci {0}.ezfio/".format(name)
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subprocess.check_call([cmd], shell=True)
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cur_var = ezfio.get_full_ci_energy()
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cur_pt2 = ezfio.get_full_ci_energy_pt2()
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t = [abs(cur_var - ref_energy_var[basis][name]) <= precision,
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abs(cur_pt2 - ref_energy_pt2[basis][name]) <= precision]
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return all(t)
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def run_big_test(name, basis):
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if run_hf(name, basis):
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return run_full_ci_10k_pt2_end(name, basis)
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else:
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raise ValueError("Fail un run_hf")
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class SimplisticTest(unittest.TestCase):
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def test_full_ci_10k_pt2_end(self):
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self.assertTrue(run_big_test("methane", "sto-3g"))
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if __name__ == '__main__':
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unittest.main()
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