Index

A

abs_max() (in module psi4_step.accelerated_optimization) (in module psi4_step.optimizer) abs_min() (in module psi4_step.accelerated_optimization) (in module psi4_step.optimizer) AcceleratedOptimization (class in psi4_step.accelerated_optimization)

AcceleratedOptimizationParameters (class in psi4_step.accelerated_optimization_parameters) AcceleratedOptimizationStep (class in psi4_step.accelerated_optimization_step) analyze() (psi4_step.energy.Energy method) (psi4_step.initialization.Initialization method) (psi4_step.psi4.Psi4 method) (psi4_step.thermochemistry.Thermochemistry method)

C

canvas (psi4_step.tk_thermochemistry.TkThermochemistry attribute) check() (psi4_step.installer.Installer method) create_dialog() (psi4_step.tk_accelerated_optimization.TkAcceleratedOptimization method) (psi4_step.tk_energy.TkEnergy method) (psi4_step.tk_initialization.TkInitialization method) (psi4_step.tk_optimization.TkOptimization method) (psi4_step.tk_psi4.TkPsi4 method) (psi4_step.tk_thermochemistry.TkThermochemistry method) create_node() (psi4_step.accelerated_optimization_step.AcceleratedOptimizationStep method) (psi4_step.energy_step.EnergyStep method) (psi4_step.initialization_step.InitializationStep method) (psi4_step.optimization_step.OptimizationStep method) (psi4_step.psi4_step.Psi4Step method) (psi4_step.thermochemistry_step.ThermochemistryStep method)

create_parser() (psi4_step.psi4.Psi4 method) create_tk_node() (psi4_step.accelerated_optimization_step.AcceleratedOptimizationStep method) (psi4_step.energy_step.EnergyStep method) (psi4_step.initialization_step.InitializationStep method) (psi4_step.optimization_step.OptimizationStep method) (psi4_step.psi4_step.Psi4Step method) (psi4_step.thermochemistry_step.ThermochemistryStep method)

D

d2E (psi4_step.optimizer.Optimizer property) dE (psi4_step.optimizer.Optimizer property) dehumanize() (in module psi4_step.psi4) description() (psi4_step.accelerated_optimization_step.AcceleratedOptimizationStep method) (psi4_step.energy_step.EnergyStep method) (psi4_step.initialization_step.InitializationStep method) (psi4_step.optimization_step.OptimizationStep method) (psi4_step.psi4_step.Psi4Step method) (psi4_step.thermochemistry_step.ThermochemistryStep method)

description_text() (psi4_step.accelerated_optimization.AcceleratedOptimization method) (psi4_step.energy.Energy method) (psi4_step.initialization.Initialization method) (psi4_step.optimization.Optimization method) (psi4_step.psi4.Psi4 method) (psi4_step.thermochemistry.Thermochemistry method) dialog (psi4_step.tk_psi4.TkPsi4 attribute) (psi4_step.tk_thermochemistry.TkThermochemistry attribute)

E

E (psi4_step.optimizer.Optimizer property) edit() (psi4_step.tk_psi4.TkPsi4 method) (psi4_step.tk_thermochemistry.TkThermochemistry method)

Energy (class in psi4_step.energy) EnergyParameters (class in psi4_step.energy_parameters) EnergyStep (class in psi4_step.energy_step) exe_version() (psi4_step.installer.Installer method)

F

from_flowchart() (psi4_step.tk_psi4.TkPsi4 method)

G

get_input() (psi4_step.energy.Energy method) (psi4_step.initialization.Initialization method) (psi4_step.optimization.Optimization method) (psi4_step.thermochemistry.Thermochemistry method)

get_method() (psi4_step.energy.Energy method) git_revision (psi4_step.energy.Energy property) (psi4_step.initialization.Initialization property) (psi4_step.psi4.Psi4 property) (psi4_step.thermochemistry.Thermochemistry property)

H

h (psi4_step.tk_thermochemistry.TkThermochemistry attribute) handle_dialog() (psi4_step.tk_psi4.TkPsi4 method) handle_help() (psi4_step.tk_psi4.TkPsi4 method)

header (psi4_step.energy.Energy property) (psi4_step.initialization.Initialization property) (psi4_step.thermochemistry.Thermochemistry property) humanize() (in module psi4_step.psi4)

I

Initialization (class in psi4_step.initialization) InitializationParameters (class in psi4_step.initialization_parameters) InitializationStep (class in psi4_step.initialization_step)

input_text() (psi4_step.accelerated_optimization.AcceleratedOptimization method) install() (psi4_step.installer.Installer method) Installer (class in psi4_step.installer)

M

module psi4_step psi4_step.accelerated_optimization psi4_step.accelerated_optimization_parameters psi4_step.accelerated_optimization_step psi4_step.energy psi4_step.energy_parameters psi4_step.energy_step psi4_step.initialization psi4_step.initialization_parameters psi4_step.initialization_step psi4_step.installer psi4_step.optimization psi4_step.optimization_parameters psi4_step.optimization_step psi4_step.optimizer psi4_step.psi4 psi4_step.psi4_metadata psi4_step.psi4_parameters psi4_step.psi4_step psi4_step.thermochemistry psi4_step.thermochemistry_parameters psi4_step.thermochemistry_step psi4_step.tk_accelerated_optimization psi4_step.tk_energy psi4_step.tk_initialization psi4_step.tk_optimization psi4_step.tk_psi4 psi4_step.tk_thermochemistry

my_description (psi4_step.accelerated_optimization_step.AcceleratedOptimizationStep attribute) (psi4_step.energy_step.EnergyStep attribute) (psi4_step.initialization_step.InitializationStep attribute) (psi4_step.optimization_step.OptimizationStep attribute) (psi4_step.psi4_step.Psi4Step attribute) (psi4_step.thermochemistry_step.ThermochemistryStep attribute)

N

namespace (psi4_step.tk_psi4.TkPsi4 attribute) node (psi4_step.tk_psi4.TkPsi4 attribute) (psi4_step.tk_thermochemistry.TkThermochemistry attribute)

norm() (in module psi4_step.accelerated_optimization) (in module psi4_step.optimizer)

O

Optimization (class in psi4_step.optimization) optimization_convergence (in module psi4_step.psi4_metadata) OptimizationParameters (class in psi4_step.optimization_parameters) OptimizationStep (class in psi4_step.optimization_step)

optimize() (psi4_step.optimizer.Optimizer method) Optimizer (class in psi4_step.optimizer) options (psi4_step.psi4.Psi4 attribute) (psi4_step.thermochemistry.Thermochemistry attribute) output (psi4_step.energy_parameters.EnergyParameters attribute)

P

parameters (psi4_step.accelerated_optimization_parameters.AcceleratedOptimizationParameters attribute) (psi4_step.energy_parameters.EnergyParameters attribute) (psi4_step.initialization_parameters.InitializationParameters attribute) (psi4_step.optimization_parameters.OptimizationParameters attribute) (psi4_step.psi4.Psi4 attribute) (psi4_step.psi4_parameters.Psi4Parameters attribute) (psi4_step.thermochemistry.Thermochemistry attribute) (psi4_step.thermochemistry_parameters.ThermochemistryParameters attribute) parser (psi4_step.thermochemistry.Thermochemistry attribute) plot_input() (psi4_step.energy.Energy method) process_data() (psi4_step.energy.Energy method) Psi4 (class in psi4_step.psi4) psi4_step module psi4_step.accelerated_optimization module psi4_step.accelerated_optimization_parameters module psi4_step.accelerated_optimization_step module psi4_step.energy module psi4_step.energy_parameters module psi4_step.energy_step module psi4_step.initialization module psi4_step.initialization_parameters module psi4_step.initialization_step module psi4_step.installer module psi4_step.optimization module

psi4_step.optimization_parameters module psi4_step.optimization_step module psi4_step.optimizer module psi4_step.psi4 module psi4_step.psi4_metadata module psi4_step.psi4_parameters module psi4_step.psi4_step module psi4_step.thermochemistry module psi4_step.thermochemistry_parameters module psi4_step.thermochemistry_step module psi4_step.tk_accelerated_optimization module psi4_step.tk_energy module psi4_step.tk_initialization module psi4_step.tk_optimization module psi4_step.tk_psi4 module psi4_step.tk_thermochemistry module Psi4Parameters (class in psi4_step.psi4_parameters) Psi4Step (class in psi4_step.psi4_step)

R

reset_calculation() (psi4_step.tk_energy.TkEnergy method) reset_convergence() (psi4_step.tk_energy.TkEnergy method) reset_dialog() (psi4_step.tk_accelerated_optimization.TkAcceleratedOptimization method) (psi4_step.tk_energy.TkEnergy method) (psi4_step.tk_initialization.TkInitialization method) (psi4_step.tk_optimization.TkOptimization method) (psi4_step.tk_thermochemistry.TkThermochemistry method) reset_optimization() (psi4_step.tk_accelerated_optimization.TkAcceleratedOptimization method) (psi4_step.tk_optimization.TkOptimization method) reset_plotting() (psi4_step.tk_energy.TkEnergy method) reset_thermochemistry() (psi4_step.tk_thermochemistry.TkThermochemistry method)

right_click() (psi4_step.tk_accelerated_optimization.TkAcceleratedOptimization method) (psi4_step.tk_energy.TkEnergy method) (psi4_step.tk_initialization.TkInitialization method) (psi4_step.tk_optimization.TkOptimization method) (psi4_step.tk_psi4.TkPsi4 method) rms() (in module psi4_step.accelerated_optimization) (in module psi4_step.optimizer) run() (psi4_step.accelerated_optimization.AcceleratedOptimization method) (psi4_step.psi4.Psi4 method) run_old() (psi4_step.accelerated_optimization.AcceleratedOptimization method) runMOPAC() (psi4_step.accelerated_optimization.AcceleratedOptimization method) runPsi4() (psi4_step.accelerated_optimization.AcceleratedOptimization method)

S

self (psi4_step.tk_psi4.TkPsi4 attribute) (psi4_step.tk_thermochemistry.TkThermochemistry attribute) set_id() (psi4_step.psi4.Psi4 method)

show() (psi4_step.installer.Installer method) sub_tk_flowchart (psi4_step.tk_psi4.TkPsi4 attribute) subflowchart (psi4_step.psi4.Psi4 attribute) (psi4_step.thermochemistry.Thermochemistry attribute)

T

Thermochemistry (class in psi4_step.thermochemistry) ThermochemistryParameters (class in psi4_step.thermochemistry_parameters) ThermochemistryStep (class in psi4_step.thermochemistry_step) tk_flowchart (psi4_step.tk_thermochemistry.TkThermochemistry attribute) TkAcceleratedOptimization (class in psi4_step.tk_accelerated_optimization)

TkEnergy (class in psi4_step.tk_energy) TkInitialization (class in psi4_step.tk_initialization) TkOptimization (class in psi4_step.tk_optimization) TkPsi4 (class in psi4_step.tk_psi4) TkThermochemistry (class in psi4_step.tk_thermochemistry)

U

uninstall() (psi4_step.installer.Installer method)

update() (psi4_step.installer.Installer method) update_flowchart() (psi4_step.tk_psi4.TkPsi4 method)

V

version (psi4_step.energy.Energy property) (psi4_step.initialization.Initialization property) (psi4_step.psi4.Psi4 property) (psi4_step.thermochemistry.Thermochemistry property)

W

w (psi4_step.tk_thermochemistry.TkThermochemistry attribute)

X

x (psi4_step.tk_thermochemistry.TkThermochemistry attribute)

Y

y (psi4_step.tk_thermochemistry.TkThermochemistry attribute)