394 lines
9.7 KiB
Python
Executable File
394 lines
9.7 KiB
Python
Executable File
#!/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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import sys
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qpackage_root = os.environ['QP_ROOT']
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EZFIO = "{0}/install/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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from collections import defaultdict
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from collections import namedtuple
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Energy = namedtuple('Energy', ['without_pseudo', 'with_pseudo'])
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# ~#~#~ #
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# O p t #
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# ~#~#~ #
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precision = 5.e-7
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# A test get a geo file and a basis file.
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# A global dict containt the result for this test
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# A test return True or Raise a error !
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# More ezfio condition you set, beter it is
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# You cannot order the test flow.
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# So if you dont whant to remarque on test (for example the HF), set
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# a global variable and check for it
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global has_hf_alredy
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has_hf_alredy = False
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global filename_check
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def init_folder(geo, basis, mult=1, pseudo=False, ezfio_name=None):
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'''
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Take a geo in arg (aka a existing geo.xyz in test/)
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And create the geo.ezfio with the adeguate basis and multipliciti
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DO NOT CHECK IS THE EZFIO FOLDER ALREADY EXIST
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'''
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if not ezfio_name:
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ezfio_name = geo
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if pseudo:
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cmd = "qp_create_ezfio_from_xyz -b {0} -m {1} {2}.xyz -p -o {3}.ezfio"
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else:
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cmd = "qp_create_ezfio_from_xyz -b {0} -m {1} {2}.xyz -o {3}.ezfio"
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subprocess.check_call([cmd.format(basis, mult, geo, ezfio_name)],
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shell=True)
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def get_error_message(l_exepected, l_cur):
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l_msg = ["Need {0} get {1} error is {2}".format(i, j, abs(i - j))
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for i, j in zip(l_exepected, l_cur)]
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return "\n" + "\n".join(l_msg)
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# _
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# / |_ _ _ | o ._ ._ _|_
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# \_ | | (/_ (_ |< | | | |_) |_| |_
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# |
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def check_disk_acess(geo, basis, mult=1):
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import uuid
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filename = str(uuid.uuid4())
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# ~#~#~#~ #
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# I n i t #
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# ~#~#~#~ #
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init_folder(geo, basis, mult, ezfio_name=filename)
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ezfio.set_file("{0}.ezfio".format(filename))
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# ~#~#~#~#~#~#~#~#~#~#~#~#~ #
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# S e t _ p a r a m e t e r #
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# ~#~#~#~#~#~#~#~#~#~#~#~#~ #
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# Test 1
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ezfio.integrals_bielec_disk_access_ao_integrals = "Write"
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cmd = "qp_edit -c {0}.ezfio".format(filename)
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subprocess.check_call([cmd], shell=True)
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# Test 2
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ezfio.integrals_bielec_disk_access_ao_integrals = "IculeAcess"
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cmd = "qp_edit -c {0}.ezfio".format(filename)
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try:
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subprocess.check_call([cmd], shell=True)
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return_code = False
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except subprocess.CalledProcessError:
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return_code = True
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# ~#~#~#~#~#~#~#~ #
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# F i n a l i z e #
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# ~#~#~#~#~#~#~#~ #
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if return_code:
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subprocess.call(["rm -R {0}.ezfio".format(filename)], shell=True)
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return return_code
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def check_mo_guess(geo, basis, mult=1):
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import uuid
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filename = str(uuid.uuid4())
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# ~#~#~#~ #
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# I n i t #
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# ~#~#~#~ #
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init_folder(geo, basis, mult, ezfio_name=filename)
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ezfio.set_file("{0}.ezfio".format(filename))
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# ~#~#~#~#~#~#~#~#~#~#~#~#~ #
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# S e t _ p a r a m e t e r #
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# ~#~#~#~#~#~#~#~#~#~#~#~#~ #
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# Test 1
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ezfio.hartree_fock_mo_guess_type = "Huckel"
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cmd = "qp_edit -c {0}.ezfio".format(filename)
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subprocess.check_call([cmd], shell=True)
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# Test 2
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ezfio.hartree_fock_mo_guess_type = "IculeGuess"
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cmd = "qp_edit -c {0}.ezfio".format(filename)
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try:
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subprocess.check_call([cmd], shell=True)
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return_code = False
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except subprocess.CalledProcessError:
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return_code = True
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# ~#~#~#~#~#~#~#~ #
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# F i n a l i z e #
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# ~#~#~#~#~#~#~#~ #
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if return_code:
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subprocess.call(["rm -R {0}.ezfio".format(filename)], shell=True)
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return return_code
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# _
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# / |_ _ _ | _. | _ _
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# \_ | | (/_ (_ |< \/ (_| | |_| (/_ _>
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#
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def run_hf(geo, basis, mult=1, pseudo=False, remove_after_sucess=True):
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"""
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Run a simle by default hf
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EZFIO path = geo.ezfio
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"""
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# ~#~#~#~#~#~#~#~#~#~ #
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# R e f _ e n e r g y #
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# ~#~#~#~#~#~#~#~#~#~ #
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ref_energy = defaultdict(defaultdict)
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ref_energy["sto-3g"]["methane"] = Energy(-39.7267433402, None)
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ref_energy["vdz"]["SO2"] = Energy(None, -41.48912297776174)
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ref_energy["vdz"]["HBO"] = Energy(None, -19.1198254041)
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# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
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# G l o b a l _ v a r i a b l e #
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# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
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global has_hf_alredy
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has_hf_alredy = True
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# ~#~#~#~ #
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# I n i t #
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# ~#~#~#~ #
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init_folder(geo, basis, mult, pseudo)
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ezfio.set_file("{0}.ezfio".format(geo))
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# ~#~#~#~#~#~#~#~#~#~#~#~#~ #
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# S e t _ p a r a m e t e r #
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# ~#~#~#~#~#~#~#~#~#~#~#~#~ #
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ezfio.bielec_integrals_direct = False
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ezfio.bielec_integrals_threshold_ao = 1.e-15
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ezfio.bielec_integrals_disk_access_ao_integrals = "None"
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ezfio.bielec_integrals_threshold_mo = 1.e-15
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ezfio.bielec_integrals_disk_access_mo_integrals = "None"
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ezfio.hartree_fock_mo_guess_type = "Huckel"
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ezfio.hartree_fock_thresh_scf = 1.e-10
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ezfio.hartree_fock_n_it_scf_max = 100
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ezfio.pseudo_do_pseudo = pseudo
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# ~#~#~ #
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# R u n #
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# ~#~#~ #
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cmd = "qp_run SCF {0}.ezfio/".format(geo)
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subprocess.check_call([cmd], shell=True)
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# ~#~#~#~#~ #
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# C h e c k #
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# ~#~#~#~#~ #
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cur_e = ezfio.get_hartree_fock_energy()
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ref_e = ref_energy[basis][geo]
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if pseudo:
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ref_e = ref_e.with_pseudo
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else:
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ref_e = ref_e.without_pseudo
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if abs(cur_e - ref_e) <= precision:
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if remove_after_sucess:
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subprocess.call(["rm -R {0}.ezfio".format(geo)], shell=True)
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return True
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else:
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raise ValueError(get_error_message([ref_e], [cur_e]))
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def run_full_ci_10k_pt2_end(geo, basis, pseudo):
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"""
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Run a Full_ci with 10k with the TruePT2
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EZFIO path = geo.ezfio
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"""
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# ~#~#~#~#~#~#~#~#~#~ #
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# R e f _ e n e r g y #
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# ~#~#~#~#~#~#~#~#~#~ #
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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"] = Energy(-39.8058687211, None)
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ref_energy_pt2["sto-3g"]["methane"] = Energy(-39.8059180427, None)
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# ~#~#~#~ #
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# I n i t #
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# ~#~#~#~ #
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ezfio.set_file("{0}.ezfio".format(geo))
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# ~#~#~#~#~#~#~#~#~#~#~#~#~ #
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# S e t _ p a r a m e t e r #
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# ~#~#~#~#~#~#~#~#~#~#~#~#~ #
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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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# ~#~#~ #
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# R u n #
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# ~#~#~ #
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cmd = "qp_run full_ci {0}.ezfio/".format(geo)
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subprocess.check_call([cmd], shell=True)
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# ~#~#~#~#~ #
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# C h e c k #
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# ~#~#~#~#~ #
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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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ref_var = ref_energy_var[basis][geo]
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ref_pt2 = ref_energy_pt2[basis][geo]
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if pseudo:
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ref_var = ref_var.with_pseudo
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ref_pt2 = ref_pt2.with_pseudo
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else:
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ref_var = ref_var.without_pseudo
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ref_pt2 = ref_pt2.without_pseudo
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t = [abs(cur_var - ref_var) <= precision,
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abs(cur_pt2 - ref_pt2) <= precision]
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if all(t):
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return True
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else:
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raise ValueError(get_error_message([ref_var, ref_pt2],
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[cur_var, cur_pt2]))
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def hf_then_10k_test(geo, basis, mult=1, pseudo=False):
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run_hf(geo, basis, mult, pseudo, remove_after_sucess=False)
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try:
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run_full_ci_10k_pt2_end(geo, basis, pseudo)
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except:
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raise
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else:
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return_code = True
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# ~#~#~#~#~#~#~#~ #
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# F i n a l i z e #
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# ~#~#~#~#~#~#~#~ #
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if return_code:
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subprocess.call(["rm -R {0}.ezfio".format(geo)], shell=True)
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return return_code
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# _
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# / |_ _ _ | _. ._ _ _ ._ _ ._ _|_
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# \_ | | (/_ (_ |< (_| |_) (_ (_) | | \/ (/_ | |_
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# | | __
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def check_convert(path_out):
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'''
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Path_out is the out_file
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'''
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# ~#~#~#~#~#~#~#~#~#~ #
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# R e f _ e n e r g y #
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# ~#~#~#~#~#~#~#~#~#~ #
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ref_energy = defaultdict(dict)
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ref_energy["HBO.out"] = -100.0185822589
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# ~#~#~#~#~#~#~#~#~#~#~#~#~ #
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# S e t _ p a r a m e t e r #
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# ~#~#~#~#~#~#~#~#~#~#~#~#~ #
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cmd = "qp_convert_output_to_ezfio.py {0}".format(path_out)
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subprocess.check_call([cmd], shell=True)
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# Test 2
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cmd = "qp_edit -c {0}.ezfio".format(path_out)
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subprocess.check_call([cmd], shell=True)
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cmd = "qp_run SCF {0}.ezfio".format(path_out)
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subprocess.check_call([cmd], shell=True)
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# ~#~#~#~#~ #
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# C h e c k #
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# ~#~#~#~#~ #
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ezfio.set_file("{0}.ezfio".format(path_out))
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cur_e = ezfio.get_hartree_fock_energy()
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ref_e = ref_energy[path_out]
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if abs(cur_e - ref_e) <= precision:
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subprocess.call(["rm -R {0}.ezfio".format(path_out)], shell=True)
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return True
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else:
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raise ValueError(get_error_message([ref_e], [cur_e]))
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# ___
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# | _ _ _|_
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# | (/_ _> |_
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#
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class ValueTest(unittest.TestCase):
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def test_hf_then_full_ci_10k_pt2_end(self):
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self.assertTrue(hf_then_10k_test(geo="methane",
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basis="sto-3g",
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mult=1,
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pseudo=False))
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def test_hf(self):
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self.assertTrue(run_hf(geo="HBO",
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basis="vdz",
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mult=1,
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pseudo=True))
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class ConvertTest(unittest.TestCase):
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def test_check_convert_hf_energy(self):
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self.assertTrue(check_convert("HBO.out"))
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class InputTest(unittest.TestCase):
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def test_check_disk_acess(self):
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self.assertTrue(check_disk_acess(geo="methane",
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basis="un-ccemd-ref"))
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def test_check_mo_guess(self):
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self.assertTrue(check_mo_guess(geo="methane",
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basis="maug-cc-pVDZ"))
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if __name__ == '__main__':
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unittest.main()
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