Index

A

Analyze (class in qmcblip.flare) (class in qmcblip.flare.utils)

ase (qmcblip.champio.Settings attribute) (qmcblip.Settings attribute)

B

basis (qmcblip.champio.Settings.General attribute) (qmcblip.Settings.General attribute) basis_num_info (qmcblip.champio.Settings attribute) (qmcblip.Settings attribute)

blocking_vmc (qmcblip.champio.Settings attribute) (qmcblip.Settings attribute) build() (qmcblip.gamess.Presets.Template method) (qmcblip.gamess.utils.Presets.Template method)

C

C_ASE_OTF (class in qmcblip.flare) (class in qmcblip.flare.otf) C_OTF (class in qmcblip.flare) (class in qmcblip.flare.otf) cas (qmcblip.gamess.Presets.C2 attribute) (qmcblip.gamess.utils.Presets.C2 attribute) CHAMP (class in qmcblip) (class in qmcblip.champ) ci (qmcblip.gamess.Presets.C2 attribute) (qmcblip.gamess.utils.Presets.C2 attribute) cleanup() (in module qmcblip) (in module qmcblip.champio) command (qmcblip.CHAMP attribute) (qmcblip.champ.CHAMP attribute)

configure() (qmcblip.CHAMP method) (qmcblip.champ.CHAMP method) convert_to_champ() (qmcblip.gamess.utils.WavefunctionCreator method) (qmcblip.gamess.WavefunctionCreator method) create_champ_input() (qmcblip.gamess.utils.WavefunctionCreator method) (qmcblip.gamess.WavefunctionCreator method) CustomVerlet (class in qmcblip.flare) (class in qmcblip.flare.verlet) cutoff (qmcblip.flare.OTFSettings.FLAREPP attribute) (qmcblip.flare.quicksim.OTFSettings.FLAREPP attribute) cutoff_function (qmcblip.flare.OTFSettings.FLAREPP attribute) (qmcblip.flare.quicksim.OTFSettings.FLAREPP attribute) cutoffs (qmcblip.flare.OTFSettings.FLARE attribute) (qmcblip.flare.quicksim.OTFSettings.FLARE attribute)

D

db_to_sgdml() (in module qmcblip.sgdml) (in module qmcblip.sgdml.utils) default_parameters (qmcblip.CHAMP attribute) (qmcblip.champ.CHAMP attribute)

descriptor_calculator (qmcblip.flare.OTFSettings.FLAREPP attribute) (qmcblip.flare.quicksim.OTFSettings.FLAREPP attribute) determinants (qmcblip.champio.Settings attribute) (qmcblip.Settings attribute)

E

electrons (qmcblip.champio.Settings attribute) (qmcblip.Settings attribute) energy_tol (qmcblip.champio.Settings.Optwf attribute) (qmcblip.Settings.Optwf attribute)

enode_cutoff (qmcblip.champio.Settings.Ase attribute) (qmcblip.Settings.Ase attribute) eunit (qmcblip.champio.Settings.General attribute) (qmcblip.Settings.General attribute)

F

flare_calc (qmcblip.flare.OTFSettings.FLARE attribute) (qmcblip.flare.OTFSettings.FLAREPP attribute) (qmcblip.flare.quicksim.OTFSettings.FLARE attribute) (qmcblip.flare.quicksim.OTFSettings.FLAREPP attribute)

freeze_hyps (qmcblip.flare.OTFSettings attribute) (qmcblip.flare.quicksim.OTFSettings attribute)

G

general (qmcblip.champio.Settings attribute) (qmcblip.Settings attribute) get_calc() (qmcblip.flare.OTFSettings.FLARE method) (qmcblip.flare.OTFSettings.FLAREPP method) (qmcblip.flare.quicksim.OTFSettings.FLARE method) (qmcblip.flare.quicksim.OTFSettings.FLAREPP method)

get_data() (qmcblip.flare.Analyze method) (qmcblip.flare.utils.Analyze method) gp_model (qmcblip.flare.OTFSettings.FLARE attribute) (qmcblip.flare.OTFSettings.FLAREPP attribute) (qmcblip.flare.quicksim.OTFSettings.FLARE attribute) (qmcblip.flare.quicksim.OTFSettings.FLAREPP attribute)

H

hyp_labels (qmcblip.flare.OTFSettings.FLARE attribute) (qmcblip.flare.quicksim.OTFSettings.FLARE attribute)

I

iase (qmcblip.champio.Settings.Ase attribute) (qmcblip.Settings.Ase attribute) iforce_analy (qmcblip.champio.Settings.Ase attribute) (qmcblip.Settings.Ase attribute) implemented_properties (qmcblip.CHAMP attribute) (qmcblip.champ.CHAMP attribute) initialize_train() (qmcblip.flare.C_OTF method) (qmcblip.flare.otf.C_OTF method) ioptci (qmcblip.champio.Settings.Optwf attribute) (qmcblip.Settings.Optwf attribute)

ioptjas (qmcblip.champio.Settings.Optwf attribute) (qmcblip.Settings.Optwf attribute) ioptorb (qmcblip.champio.Settings.Optwf attribute) (qmcblip.Settings.Optwf attribute) ioptwf (qmcblip.champio.Settings.Optwf attribute) (qmcblip.Settings.Optwf attribute) isample_cmat (qmcblip.champio.Settings.Optwf attribute) (qmcblip.Settings.Optwf attribute)

J

jastrow (qmcblip.champio.Settings attribute) (qmcblip.Settings attribute)

jastrow_der (qmcblip.champio.Settings attribute) (qmcblip.Settings attribute)

K

kernel (qmcblip.flare.OTFSettings.FLAREPP attribute) (qmcblip.flare.quicksim.OTFSettings.FLAREPP attribute)

kernels (qmcblip.flare.OTFSettings.FLARE attribute) (qmcblip.flare.quicksim.OTFSettings.FLARE attribute)

L

lmax (qmcblip.flare.OTFSettings.FLAREPP attribute) (qmcblip.flare.quicksim.OTFSettings.FLAREPP attribute)

M

max_iterations (qmcblip.flare.OTFSettings.FLAREPP attribute) (qmcblip.flare.quicksim.OTFSettings.FLAREPP attribute) md_step() (qmcblip.flare.C_ASE_OTF method) (qmcblip.flare.otf.C_ASE_OTF method) min_steps_with_model (qmcblip.flare.OTFSettings attribute) (qmcblip.flare.quicksim.OTFSettings attribute) mode (qmcblip.champio.Settings.General attribute) (qmcblip.Settings.General attribute) module qmcblip qmcblip.champ qmcblip.champio qmcblip.flare qmcblip.flare.otf qmcblip.flare.quicksim qmcblip.flare.utils qmcblip.flare.verlet qmcblip.gamess qmcblip.gamess.utils qmcblip.sgdml qmcblip.sgdml.quicksim qmcblip.sgdml.utils qmcblip.tools

molecule (qmcblip.champio.Settings attribute) (qmcblip.Settings attribute)

N

N (qmcblip.flare.OTFSettings.FLAREPP attribute) (qmcblip.flare.quicksim.OTFSettings.FLAREPP attribute) n_cpu (qmcblip.flare.OTFSettings.FLARE attribute) (qmcblip.flare.quicksim.OTFSettings.FLARE attribute) name (qmcblip.CHAMP attribute) (qmcblip.champ.CHAMP attribute) nelec (qmcblip.champio.Settings.Electrons attribute) (qmcblip.Settings.Electrons attribute) nextorb (qmcblip.champio.Settings.Optwf attribute) (qmcblip.Settings.Optwf attribute) nloc (qmcblip.champio.Settings.Pseudo attribute) (qmcblip.Settings.Pseudo attribute)

no_active (qmcblip.champio.Settings.Optwf attribute) (qmcblip.Settings.Optwf attribute) node_cutoff (qmcblip.champio.Settings.Ase attribute) (qmcblip.Settings.Ase attribute) nopt_iter (qmcblip.champio.Settings.Optwf attribute) (qmcblip.Settings.Optwf attribute) nquad (qmcblip.champio.Settings.Pseudo attribute) (qmcblip.Settings.Pseudo attribute) nup (qmcblip.champio.Settings.Electrons attribute) (qmcblip.Settings.Electrons attribute)

O

opt_algorithm (qmcblip.flare.OTFSettings.FLARE attribute) (qmcblip.flare.OTFSettings.FLAREPP attribute) (qmcblip.flare.quicksim.OTFSettings.FLARE attribute) (qmcblip.flare.quicksim.OTFSettings.FLAREPP attribute) optwf (qmcblip.champio.Settings attribute) (qmcblip.Settings attribute) orbitals (qmcblip.champio.Settings attribute) (qmcblip.Settings attribute) otf_to_db() (in module qmcblip) (in module qmcblip.tools)

OTFSettings (class in qmcblip.flare) (class in qmcblip.flare.quicksim) OTFSettings.FLARE (class in qmcblip.flare) (class in qmcblip.flare.quicksim) OTFSettings.FLAREPP (class in qmcblip.flare) (class in qmcblip.flare.quicksim) OTFSettings.Theory (class in qmcblip.flare) (class in qmcblip.flare.quicksim) output_name (qmcblip.flare.OTFSettings attribute) (qmcblip.flare.quicksim.OTFSettings attribute)

P

plot_energy() (qmcblip.flare.Analyze method) (qmcblip.flare.utils.Analyze method) plot_temperature() (qmcblip.flare.Analyze method) (qmcblip.flare.utils.Analyze method) pool (qmcblip.champio.Settings.General attribute) (qmcblip.Settings.General attribute) power (qmcblip.flare.OTFSettings.FLAREPP attribute) (qmcblip.flare.quicksim.OTFSettings.FLAREPP attribute) Presets (class in qmcblip.gamess) (class in qmcblip.gamess.utils) Presets.C2 (class in qmcblip.gamess) (class in qmcblip.gamess.utils)

Presets.C2.CAS (class in qmcblip.gamess) (class in qmcblip.gamess.utils) Presets.C2.CI (class in qmcblip.gamess) (class in qmcblip.gamess.utils) Presets.C2.RHF (class in qmcblip.gamess) (class in qmcblip.gamess.utils) Presets.Template (class in qmcblip.gamess) (class in qmcblip.gamess.utils) pseudo (qmcblip.champio.Settings attribute) (qmcblip.Settings attribute) pseudopot (qmcblip.champio.Settings.General attribute) (qmcblip.Settings.General attribute)

Q

qmcblip module qmcblip.champ module qmcblip.champio module qmcblip.flare module qmcblip.flare.otf module qmcblip.flare.quicksim module qmcblip.flare.utils module qmcblip.flare.verlet module

qmcblip.gamess module qmcblip.gamess.utils module qmcblip.sgdml module qmcblip.sgdml.quicksim module qmcblip.sgdml.utils module qmcblip.tools module quicksim() (in module qmcblip.flare) (in module qmcblip.flare.quicksim)

R

radial_basis (qmcblip.flare.OTFSettings.FLAREPP attribute) (qmcblip.flare.quicksim.OTFSettings.FLAREPP attribute) random (qmcblip.flare.OTFSettings.FLARE attribute) (qmcblip.flare.quicksim.OTFSettings.FLARE attribute) read() (qmcblip.CHAMP method) (qmcblip.champ.CHAMP method) (qmcblip.champio.Settings class method) (qmcblip.Settings class method) read_results() (qmcblip.CHAMP method) (qmcblip.champ.CHAMP method)

results (qmcblip.flare.Analyze attribute) (qmcblip.flare.utils.Analyze attribute) rhf (qmcblip.gamess.Presets.C2 attribute) (qmcblip.gamess.utils.Presets.C2 attribute) run() (qmcblip.flare.C_OTF method) (qmcblip.flare.otf.C_OTF method) run_gamess() (qmcblip.gamess.utils.WavefunctionCreator method) (qmcblip.gamess.WavefunctionCreator method)

S

seed (qmcblip.champio.Settings.General attribute) (qmcblip.Settings.General attribute) Settings (class in qmcblip) (class in qmcblip.champio) Settings.Ase (class in qmcblip) (class in qmcblip.champio) Settings.BlockingVmc (class in qmcblip) (class in qmcblip.champio) Settings.Electrons (class in qmcblip) (class in qmcblip.champio) Settings.General (class in qmcblip) (class in qmcblip.champio) Settings.Optwf (class in qmcblip) (class in qmcblip.champio) Settings.Pseudo (class in qmcblip) (class in qmcblip.champio)

sigma (qmcblip.flare.OTFSettings.FLAREPP attribute) (qmcblip.flare.quicksim.OTFSettings.FLAREPP attribute) sigma_e (qmcblip.flare.OTFSettings.FLAREPP attribute) (qmcblip.flare.quicksim.OTFSettings.FLAREPP attribute) sigma_f (qmcblip.flare.OTFSettings.FLAREPP attribute) (qmcblip.flare.quicksim.OTFSettings.FLAREPP attribute) sigma_s (qmcblip.flare.OTFSettings.FLAREPP attribute) (qmcblip.flare.quicksim.OTFSettings.FLAREPP attribute) std_tolerance_factor (qmcblip.flare.OTFSettings attribute) (qmcblip.flare.quicksim.OTFSettings attribute) step() (qmcblip.flare.CustomVerlet method) (qmcblip.flare.verlet.CustomVerlet method) symmetry (qmcblip.champio.Settings attribute) (qmcblip.Settings attribute)

T

theory (qmcblip.flare.OTFSettings attribute) (qmcblip.flare.quicksim.OTFSettings attribute) title (qmcblip.champio.Settings.General attribute) (qmcblip.Settings.General attribute) to_xyz() (qmcblip.flare.Analyze method) (qmcblip.flare.utils.Analyze method)

todict() (qmcblip.champio.Settings method) (qmcblip.Settings method) traj_to_db() (in module qmcblip) (in module qmcblip.tools)

U

update_style (qmcblip.flare.OTFSettings.FLARE attribute) (qmcblip.flare.OTFSettings.FLAREPP attribute) (qmcblip.flare.quicksim.OTFSettings.FLARE attribute) (qmcblip.flare.quicksim.OTFSettings.FLAREPP attribute) update_threshold (qmcblip.flare.OTFSettings.FLARE attribute) (qmcblip.flare.OTFSettings.FLAREPP attribute) (qmcblip.flare.quicksim.OTFSettings.FLARE attribute) (qmcblip.flare.quicksim.OTFSettings.FLAREPP attribute)

use_opt_wf() (qmcblip.champio.Settings method) (qmcblip.Settings method) userscr (qmcblip.gamess.Presets.Template attribute) (qmcblip.gamess.utils.Presets.C2 attribute) (qmcblip.gamess.utils.Presets.Template attribute)

V

variance_type (qmcblip.flare.OTFSettings.FLAREPP attribute) (qmcblip.flare.quicksim.OTFSettings.FLAREPP attribute) vmc_nblk (qmcblip.champio.Settings.BlockingVmc attribute) (qmcblip.Settings.BlockingVmc attribute) vmc_nblkeq (qmcblip.champio.Settings.BlockingVmc attribute) (qmcblip.Settings.BlockingVmc attribute)

vmc_nconf_new (qmcblip.champio.Settings.BlockingVmc attribute) (qmcblip.Settings.BlockingVmc attribute) vmc_nstep (qmcblip.champio.Settings.BlockingVmc attribute) (qmcblip.Settings.BlockingVmc attribute)

W

WavefunctionCreator (class in qmcblip.gamess) (class in qmcblip.gamess.utils) write() (qmcblip.champio.Settings method) (qmcblip.Settings method)

write_input() (qmcblip.CHAMP method) (qmcblip.champ.CHAMP method) write_model (qmcblip.flare.OTFSettings attribute) (qmcblip.flare.quicksim.OTFSettings attribute)