LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-06-26 15:12:14 +02:00
Code Issues Releases Wiki Activity

Set parameter in unit_test.py

Browse Source
This commit is contained in:
Thomas Applencourt 2015-03-30 11:57:42 +02:00
parent 757b785f30
commit c484b9cf93
1 changed files with 50 additions and 6 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

56
tests/unit_test/unit_test.py
View File

@ -57,23 +57,47 @@ def run_hf(geo, basis):
Run a simle by default hf
EZFIO path = geo.ezfio
"""
global has_hf_alredy
has_hf_alredy = True
# ~#~#~#~#~#~#~#~#~#~ #
# R e f _ e n e r g y #
# ~#~#~#~#~#~#~#~#~#~ #
ref_energy = defaultdict(dict)
ref_energy["sto-3g"]["methane"] = -39.7267433402
init_folder(geo, basis)
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
# G l o b a l _ v a r i a b l e #
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
global has_hf_alredy
has_hf_alredy = True
# ~#~#~#~ #
# I n i t #
# ~#~#~#~ #
init_folder(geo, basis)
ezfio.set_file("{0}.ezfio".format(geo))
ezfio.set_hartree_fock_mo_guess_type("Huckel")
ezfio.set_hartree_fock_thresh_scf("1.e-10")
ezfio.set_hartree_fock_n_it_scf_max("100")
# ~#~#~#~#~#~#~#~#~#~#~#~#~ #
# S e t _ p a r a m e t e r #
# ~#~#~#~#~#~#~#~#~#~#~#~#~ #
ezfio.hartree_fock_mo_guess_type = "Huckel"
ezfio.hartree_fock_thresh_scf = 1.e-10
ezfio.hartree_fock_n_it_scf_max = 100
# ~#~#~ #
# R u n #
# ~#~#~ #
cmd = "qp_run SCF {0}.ezfio/".format(geo)
subprocess.check_call([cmd], shell=True)
# ~#~#~#~#~ #
# C h e c k #
# ~#~#~#~#~ #
cur_e = ezfio.get_hartree_fock_energy()
ref_e = ref_energy[basis][geo]
@ -89,21 +113,41 @@ def run_full_ci_10k_pt2_end(geo, basis):
EZFIO path = geo.ezfio
"""
# ~#~#~#~#~#~#~#~#~#~ #
# R e f _ e n e r g y #
# ~#~#~#~#~#~#~#~#~#~ #
ref_energy_var = defaultdict(dict)
ref_energy_pt2 = defaultdict(dict)
ref_energy_var["sto-3g"]["methane"] = -0.398058753535695E+02
ref_energy_pt2["sto-3g"]["methane"] = -0.398059182483741E+02
# ~#~#~#~ #
# I n i t #
# ~#~#~#~ #
ezfio.set_file("{0}.ezfio".format(geo))
# ~#~#~#~#~#~#~#~#~#~#~#~#~ #
# S e t _ p a r a m e t e r #
# ~#~#~#~#~#~#~#~#~#~#~#~#~ #
ezfio.full_ci_do_pt2_end = True
ezfio.full_ci_n_det_max_fci = 10000
ezfio.full_ci_pt2_max = 1.e-8
# ~#~#~ #
# R u n #
# ~#~#~ #
cmd = "qp_run full_ci {0}.ezfio/".format(geo)
subprocess.check_call([cmd], shell=True)
# ~#~#~#~#~ #
# C h e c k #
# ~#~#~#~#~ #
cur_var = ezfio.get_full_ci_energy()
cur_pt2 = ezfio.get_full_ci_energy_pt2()