mirror of
https://github.com/LCPQ/quantum_package
synced 2024-09-12 06:08:30 +02:00
Cleaning the test
This commit is contained in:
parent
1b3a15c794
commit
40b949f47a
@ -17,8 +17,3 @@ for EXE in $EXES
|
|||||||
do
|
do
|
||||||
printf "%-30s %s\n" $(basename $EXE) $EXE | sed "s|${QP_ROOT}|\$QP_ROOT|g" >> executables
|
printf "%-30s %s\n" $(basename $EXE) $EXE | sed "s|${QP_ROOT}|\$QP_ROOT|g" >> executables
|
||||||
done
|
done
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
@ -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 #
|
# S e t _ p a r a m e t e r #
|
||||||
# ~#~#~#~#~#~#~#~#~#~#~#~#~ #
|
# ~#~#~#~#~#~#~#~#~#~#~#~#~ #
|
||||||
ezfio.bielec_integrals_direct = False
|
ezfio.integrals_bielec_direct = False
|
||||||
ezfio.bielec_integrals_threshold_ao = 1.e-15
|
ezfio.integrals_bielec_threshold_ao = 1.e-15
|
||||||
ezfio.bielec_integrals_disk_access_ao_integrals = "None"
|
ezfio.integrals_bielec_disk_access_ao_integrals = "None"
|
||||||
|
|
||||||
ezfio.bielec_integrals_threshold_mo = 1.e-15
|
ezfio.integrals_bielec_threshold_mo = 1.e-15
|
||||||
ezfio.bielec_integrals_disk_access_mo_integrals = "None"
|
ezfio.integrals_bielec_disk_access_mo_integrals = "None"
|
||||||
|
|
||||||
ezfio.hartree_fock_mo_guess_type = "Huckel"
|
ezfio.hartree_fock_mo_guess_type = "Huckel"
|
||||||
ezfio.hartree_fock_thresh_scf = 1.e-10
|
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 #
|
# R u n #
|
||||||
# ~#~#~ #
|
# ~#~#~ #
|
||||||
|
|
||||||
|
# cmd = "{0}/Hartree_Fock/SCF {1}.ezfio/".format(QP_src,geo)
|
||||||
cmd = "qp_run SCF {0}.ezfio/".format(geo)
|
cmd = "qp_run SCF {0}.ezfio/".format(geo)
|
||||||
subprocess.check_call([cmd], shell=True)
|
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 #
|
# S e t _ p a r a m e t e r #
|
||||||
# ~#~#~#~#~#~#~#~#~#~#~#~#~ #
|
# ~#~#~#~#~#~#~#~#~#~#~#~#~ #
|
||||||
|
|
||||||
ezfio.full_ci_do_pt2_end = True
|
ezfio.determinants_n_det_max = 10000
|
||||||
ezfio.full_ci_n_det_max_fci = 10000
|
ezfio.determinants_n_det_max_jacobi = 10000
|
||||||
ezfio.full_ci_pt2_max = 1.e-8
|
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 #
|
# R u n #
|
||||||
# ~#~#~ #
|
# ~#~#~ #
|
||||||
|
|
||||||
|
# cmd = "{0}/Full_CI/full_ci {1}.ezfio/".format(QP_src,geo)
|
||||||
cmd = "qp_run full_ci {0}.ezfio/".format(geo)
|
cmd = "qp_run full_ci {0}.ezfio/".format(geo)
|
||||||
subprocess.check_call([cmd], shell=True)
|
subprocess.check_call([cmd], shell=True)
|
||||||
|
|
||||||
|
Loading…
Reference in New Issue
Block a user