LCPQ/quantum_package
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Code Issues Releases Wiki Activity

Cleaning the test

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This commit is contained in:
Thomas Applencourt 2015-06-18 12:08:28 +02:00
parent 1b3a15c794
commit 40b949f47a
2 changed files with 18 additions and 13 deletions
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5
scripts/module/create_executables_list.sh
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@ -17,8 +17,3 @@ for EXE in $EXES
do
printf "%-30s %s\n" $(basename $EXE) $EXE | sed "s|${QP_ROOT}|\$QP_ROOT|g" >> executables
done

26
testing_no_regression/unit_test.py
View File

@ -183,12 +183,12 @@ def run_hf(geo, basis, mult=1, pseudo=False, remove_after_sucess=True):
# ~#~#~#~#~#~#~#~#~#~#~#~#~ #
# S e t _ p a r a m e t e r #
# ~#~#~#~#~#~#~#~#~#~#~#~#~ #
ezfio.bielec_integrals_direct = False
ezfio.bielec_integrals_threshold_ao = 1.e-15
ezfio.bielec_integrals_disk_access_ao_integrals = "None"
ezfio.integrals_bielec_direct = False
ezfio.integrals_bielec_threshold_ao = 1.e-15
ezfio.integrals_bielec_disk_access_ao_integrals = "None"
ezfio.bielec_integrals_threshold_mo = 1.e-15
ezfio.bielec_integrals_disk_access_mo_integrals = "None"
ezfio.integrals_bielec_threshold_mo = 1.e-15
ezfio.integrals_bielec_disk_access_mo_integrals = "None"
ezfio.hartree_fock_mo_guess_type = "Huckel"
ezfio.hartree_fock_thresh_scf = 1.e-10
@ -200,6 +200,7 @@ def run_hf(geo, basis, mult=1, pseudo=False, remove_after_sucess=True):
# R u n #
# ~#~#~ #
# cmd = "{0}/Hartree_Fock/SCF {1}.ezfio/".format(QP_src,geo)
cmd = "qp_run SCF {0}.ezfio/".format(geo)
subprocess.check_call([cmd], shell=True)
@ -252,14 +253,23 @@ def run_full_ci_10k_pt2_end(geo, basis, pseudo):
# 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
ezfio.determinants_n_det_max = 10000
ezfio.determinants_n_det_max_jacobi = 10000
ezfio.determinants_n_states = 1
ezfio.determinants_read_wf = 1
ezfio.determinants_s2_eig = False
ezfio.determinants_threshold_generators = 0.99
ezfio.determinants_threshold_selectors = 0.999
ezfio.perturbation_do_pt2_end = True
ezfio.perturbation_pt2_max = 1.e-4
# ~#~#~ #
# R u n #
# ~#~#~ #
# cmd = "{0}/Full_CI/full_ci {1}.ezfio/".format(QP_src,geo)
cmd = "qp_run full_ci {0}.ezfio/".format(geo)
subprocess.check_call([cmd], shell=True)