Index

A

analyse() (apdft.physics.APDFT method) angstrom (in module apdft.physics) apdft module APDFT (class in apdft.physics) apdft.calculator module apdft.calculator.gaussian module

apdft.calculator.mrcc module apdft.commandline module apdft.math module apdft.physics module apdft.settings module

B

boolean() (in module apdft.settings)

build_main_commandline() (in module apdft.commandline)

C

Calculator (class in apdft.calculator) CalculatorInterface (class in apdft.calculator) charge_to_label() (in module apdft.physics)

CodeEnum (class in apdft.settings) Configuration (class in apdft.settings) Coulomb (class in apdft.physics) count_log_level_usage() (in module apdft)

D

debye (in module apdft.physics)

density_on_grid() (apdft.calculator.mrcc.MrccCalculator static method) Dipoles (class in apdft.physics)

E

electron_density() (apdft.physics.Dipoles static method) entry_cli() (in module apdft.commandline)

enumerate_all_targets() (apdft.physics.APDFT method) estimate_cost_and_coverage() (apdft.physics.APDFT method)

F

from_file() (apdft.settings.Configuration method)

G

G09 (apdft.settings.CodeEnum attribute) GaussianCalculator (class in apdft.calculator.gaussian) get_attribute_name() (apdft.settings.Option method) get_calculator_class() (apdft.settings.CodeEnum method) get_density_on_grid() (apdft.calculator.Calculator method) (apdft.calculator.mrcc.MrccCalculator method) get_description() (apdft.settings.Option method) get_electronic_dipole() (apdft.calculator.mrcc.MrccCalculator static method) get_element_number() (in module apdft) get_energy_from_reference() (apdft.physics.APDFT method) get_epn() (apdft.calculator.CalculatorInterface method) (apdft.calculator.gaussian.GaussianCalculator static method) (apdft.calculator.mrcc.MrccCalculator static method) get_epn_coefficients() (apdft.physics.APDFT method) get_epn_matrix() (apdft.physics.APDFT method) get_folder_order() (apdft.physics.APDFT method) get_grid() (apdft.calculator.Calculator static method) (apdft.calculator.mrcc.MrccCalculator static method)

get_input() (apdft.calculator.CalculatorInterface method) (apdft.calculator.gaussian.GaussianCalculator method) (apdft.calculator.mrcc.MrccCalculator method) get_linear_density_coefficients() (apdft.physics.APDFT method) get_linear_density_matrix() (apdft.physics.APDFT method) get_methods() (apdft.calculator.Calculator method) (in module apdft) get_runfile() (apdft.calculator.CalculatorInterface method) (apdft.calculator.gaussian.GaussianCalculator class method) (apdft.calculator.MockCalculator class method) (apdft.calculator.mrcc.MrccCalculator class method) get_total_energy() (apdft.calculator.CalculatorInterface static method) (apdft.calculator.gaussian.GaussianCalculator static method) (apdft.calculator.mrcc.MrccCalculator static method) get_validator() (apdft.settings.Option method) get_value() (apdft.settings.Option method)

I

IntegerPartitions (class in apdft.math)

intelementrange() (in module apdft.settings)

L

list_options() (apdft.settings.Configuration method)

list_sections() (apdft.settings.Configuration method)

M

MockCalculator (class in apdft.calculator) mode_energies() (in module apdft.commandline) module apdft apdft.calculator apdft.calculator.gaussian apdft.calculator.mrcc apdft.commandline apdft.math apdft.physics apdft.settings

MRCC (apdft.settings.CodeEnum attribute) MrccCalculator (class in apdft.calculator.mrcc)

N

nuclear_potential() (apdft.physics.Coulomb static method)

nuclei_nuclei() (apdft.physics.Coulomb static method)

O

Option (class in apdft.settings)

P

parse_into() (in module apdft.commandline) parse_target_list() (in module apdft.commandline) partition() (apdft.math.IntegerPartitions static method) point_charges() (apdft.physics.Dipoles static method)

predict_all_targets() (apdft.physics.APDFT method) prepare() (apdft.physics.APDFT method) PSI4 (apdft.settings.CodeEnum attribute) PYSCF (apdft.settings.CodeEnum attribute)

R

read_xyz() (in module apdft)

S

set_value() (apdft.settings.Option method)

T

to_file() (apdft.settings.Configuration method)