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quantum_package
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with the default_file is beter

This commit is contained in:
Thomas Applencourt 2015-03-26 20:32:59 +01:00
parent 9d27774df1
commit f55e5cf88f
8 changed files with 99 additions and 0 deletions
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9
data/ezfio_defaults/bi_integrals.ezfio_default Normal file
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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

4
data/ezfio_defaults/cisd.ezfio_default Normal file
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cisd_selected
n_det_max_cisd 10000
pt2_max 1.e-4

5
data/ezfio_defaults/cisd_sc2.ezfio_default Normal file
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cisd_sc2_selected
n_det_max_cisd_sc2 10000
pt2_max 1.e-4
do_pt2_end True

9
data/ezfio_defaults/determinants.ezfio_default Normal file
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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

6
data/ezfio_defaults/full_ci.ezfio_default Normal file
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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

4
data/ezfio_defaults/hartree_fock.ezfio_default Normal file
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hartree_fock
n_it_scf_max 200
thresh_scf 1.e-10
guess "Huckel"

2
data/ezfio_defaults/properties.ezfio_default Normal file
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properties
z_one_point 3.9

60
data/ezfio_defaults/q_package.ezfio_default Normal file
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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
all_singles
n_det_max_fci 50000
pt2_max 1.e-8
do_pt2_end False
cassd
n_det_max_cassd 10000
pt2_max 1.e-4
do_pt2_end True
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