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Fix conflict

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This commit is contained in:
Thomas Applencourt 2015-04-20 16:08:19 +02:00
commit dcd4017cb9
2 changed files with 62 additions and 0 deletions
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61
data/ezfio_defaults/WILL_BE_DELETED.ezfio_default Normal file
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@ -0,0 +1,61 @@
bielec_integrals
read_ao_integrals false
read_mo_integrals false
write_ao_integrals false
write_mo_integrals false
threshold_ao 1.e-15
threshold_mo 1.e-15
direct false
cis_dressed
n_state_cis 10
n_core_cis 0
n_act_cis mo_basis_mo_tot_num
mp2_dressing false
standard_doubles true
en_2_2 false
determinants
n_states 1
n_states_diag determinants_n_states
n_det_max_jacobi 1000
threshold_generators 0.99
threshold_selectors 0.999
read_wf false
s2_eig false
only_single_double_dm false
full_ci
n_det_max_fci 10000
n_det_max_fci_property 50000
pt2_max 1.e-4
do_pt2_end true
var_pt2_ratio 0.75
cas_sd
n_det_max_cas_sd 100000
pt2_max 1.e-4
do_pt2_end true
var_pt2_ratio 0.75
all_singles
n_det_max_fci 50000
pt2_max 1.e-8
do_pt2_end false
hartree_fock
n_it_scf_max 200
thresh_scf 1.e-10
guess "Huckel"
cisd_selected
n_det_max_cisd 10000
pt2_max 1.e-4
cisd_sc2_selected
n_det_max_cisd_sc2 10000
pt2_max 1.e-4
do_pt2_end true
properties
z_one_point 3.9

1
scripts/ezfio_interface/ei_handler.py
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@ -278,6 +278,7 @@ def get_dict_config_file(config_file_path, module_lower):
try:
d[pvd]["default"] = is_bool(default_raw)
print is_bool(default_raw)
except TypeError:
d[pvd]["default"] = Type(None, default_raw, default_raw)