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Code Issues Releases Wiki Activity

Solved True/true problem

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This commit is contained in:
Anthony Scemama 2015-04-19 16:45:31 +02:00
parent 2b4f760e34
commit 030c89b957
2 changed files with 18 additions and 15 deletions
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30
data/ezfio_defaults/WILL_BE_DELETED.ezfio_default
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@ -1,19 +1,19 @@
bielec_integrals bielec_integrals
read_ao_integrals False read_ao_integrals false
read_mo_integrals False read_mo_integrals false
write_ao_integrals False write_ao_integrals false
write_mo_integrals False write_mo_integrals false
threshold_ao 1.e-15 threshold_ao 1.e-15
threshold_mo 1.e-15 threshold_mo 1.e-15
direct False direct false
cis_dressed cis_dressed
n_state_cis 10 n_state_cis 10
n_core_cis 0 n_core_cis 0
n_act_cis mo_basis_mo_tot_num n_act_cis mo_basis_mo_tot_num
mp2_dressing False mp2_dressing false
standard_doubles True standard_doubles true
en_2_2 False en_2_2 false
determinants determinants
n_states 1 n_states 1
@ -21,27 +21,27 @@ determinants
n_det_max_jacobi 1000 n_det_max_jacobi 1000
threshold_generators 0.99 threshold_generators 0.99
threshold_selectors 0.999 threshold_selectors 0.999
read_wf False read_wf false
s2_eig False s2_eig false
only_single_double_dm False only_single_double_dm false
full_ci full_ci
n_det_max_fci 10000 n_det_max_fci 10000
n_det_max_fci_property 50000 n_det_max_fci_property 50000
pt2_max 1.e-4 pt2_max 1.e-4
do_pt2_end True do_pt2_end true
var_pt2_ratio 0.75 var_pt2_ratio 0.75
cas_sd cas_sd
n_det_max_cas_sd 100000 n_det_max_cas_sd 100000
pt2_max 1.e-4 pt2_max 1.e-4
do_pt2_end True do_pt2_end true
var_pt2_ratio 0.75 var_pt2_ratio 0.75
all_singles all_singles
n_det_max_fci 50000 n_det_max_fci 50000
pt2_max 1.e-8 pt2_max 1.e-8
do_pt2_end False do_pt2_end false
hartree_fock hartree_fock
n_it_scf_max 200 n_it_scf_max 200
@ -55,7 +55,7 @@ cisd_selected
cisd_sc2_selected cisd_sc2_selected
n_det_max_cisd_sc2 10000 n_det_max_cisd_sc2 10000
pt2_max 1.e-4 pt2_max 1.e-4
do_pt2_end True do_pt2_end true
properties properties
z_one_point 3.9 z_one_point 3.9

3
src/FCIdump/README.rst
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@ -10,6 +10,9 @@ Documentation
.. Do not edit this section. It was auto-generated from the .. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file. .. NEEDED_MODULES file.
`fcidump <http://github.com/LCPQ/quantum_package/tree/master/src/FCIdump/fcidump.irp.f#L1>`_
Undocumented
Needed Modules Needed Modules