diff --git a/scripts/module/create_executables_list.sh b/scripts/module/create_executables_list.sh index cf5c98ec..66e9ef2d 100755 --- a/scripts/module/create_executables_list.sh +++ b/scripts/module/create_executables_list.sh @@ -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 - - - - - diff --git a/testing_no_regression/unit_test.py b/testing_no_regression/unit_test.py index aedc19fc..fda06256 100755 --- a/testing_no_regression/unit_test.py +++ b/testing_no_regression/unit_test.py @@ -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)