Index

Symbols

--append nachos_bake command line option --basis-set nachos_make command line option --CC nachos_make command line option --copy-files nachos_prepare command line option --data nachos_analyze command line option nachos_bake command line option nachos_shake command line option --differentiation nachos_make command line option --directory nachos_prepare command line option --do-not-append nachos_shake command line option --do-not-steal nachos_bake command line option --dry-run nachos_prepare command line option --fallback-prompt nachos_make command line option --flavor nachos_make command line option --flavor-extra nachos_make command line option --frequencies nachos_analyze command line option nachos_make command line option nachos_shake command line option --gaussian-logs nachos_cook command line option --gen-basis nachos_make command line option --geometry nachos_make command line option --group-vibs nachos_analyze command line option --help nachos_analyze command line option nachos_bake command line option nachos_cook command line option nachos_make command line option nachos_peek command line option nachos_prepare command line option nachos_shake command line option --hessian nachos_bake command line option --inverse nachos_analyze command line option --k-max nachos_make command line option --method nachos_make command line option --min-field nachos_make command line option --modify-modes nachos_shake command line option --name nachos_make command line option --only nachos_analyze command line option nachos_bake command line option nachos_shake command line option --output nachos_bake command line option nachos_cook command line option nachos_make command line option --project nachos_bake command line option --properties nachos_analyze command line option --ratio nachos_make command line option --recipe nachos_bake command line option nachos_cook command line option nachos_prepare command line option --romberg nachos_bake command line option --stop-when-fail nachos_make command line option

--type nachos_make command line option --verbose nachos_bake command line option nachos_cook command line option nachos_prepare command line option nachos_shake command line option --version nachos_analyze command line option nachos_bake command line option nachos_cook command line option nachos_make command line option nachos_peek command line option nachos_prepare command line option nachos_shake command line option --XC nachos_make command line option -A nachos_shake command line option -a nachos_bake command line option -c nachos_prepare command line option -D nachos_prepare command line option -d nachos_analyze command line option nachos_bake command line option nachos_prepare command line option nachos_shake command line option -f nachos_analyze command line option nachos_shake command line option -g nachos_analyze command line option -H nachos_bake command line option -h nachos_analyze command line option nachos_bake command line option nachos_cook command line option nachos_make command line option nachos_peek command line option nachos_prepare command line option nachos_shake command line option -I nachos_analyze command line option -m nachos_shake command line option -N nachos_make command line option -O nachos_analyze command line option nachos_bake command line option nachos_shake command line option -o nachos_bake command line option nachos_cook command line option nachos_make command line option -p nachos_analyze command line option nachos_bake command line option -R nachos_bake command line option -r nachos_bake command line option nachos_cook command line option nachos_prepare command line option -S nachos_bake command line option nachos_make command line option -V nachos_bake command line option nachos_cook command line option nachos_prepare command line option nachos_shake command line option -v nachos_analyze command line option nachos_bake command line option nachos_cook command line option nachos_make command line option nachos_peek command line option nachos_prepare command line option nachos_shake command line option

_

__make_availability() (nachos.core.shaking.Shaker method) _compute_F_F__0_0_component() (nachos.core.shaking.Shaker method) _compute_F_F__0_2_component() (nachos.core.shaking.Shaker method) _compute_F_F__1_1_component() (nachos.core.shaking.Shaker method) _compute_F_F__2_0_component() (nachos.core.shaking.Shaker method) _compute_F_F_F__0_1_component() (nachos.core.shaking.Shaker method) _compute_F_F_F__1_0_component() (nachos.core.shaking.Shaker method) _compute_F_F_F_F__0_2_component() (nachos.core.shaking.Shaker method) _compute_F_F_F_F__1_1_component() (nachos.core.shaking.Shaker method) _compute_F_F_F_F__2_0_component() (nachos.core.shaking.Shaker method) _compute_F_F_FF__0_1_component() (nachos.core.shaking.Shaker method) _compute_F_F_FF__1_0_component() (nachos.core.shaking.Shaker method) _compute_F_FF__0_0_component() (nachos.core.shaking.Shaker method) _compute_F_FF__0_2_component() (nachos.core.shaking.Shaker method)

_compute_F_FF__1_1_component() (nachos.core.shaking.Shaker method) _compute_F_FF__2_0_component() (nachos.core.shaking.Shaker method) _compute_F_FFF__0_0_component() (nachos.core.shaking.Shaker method) _compute_F_FFF__0_2_component() (nachos.core.shaking.Shaker method) _compute_F_FFF__1_1_component() (nachos.core.shaking.Shaker method) _compute_F_FFF__2_0_component() (nachos.core.shaking.Shaker method) _compute_FF_FF__0_0_component() (nachos.core.shaking.Shaker method) _compute_FF_FF__0_2_component() (nachos.core.shaking.Shaker method) _compute_FF_FF__1_1_component() (nachos.core.shaking.Shaker method) _compute_FF_FF__2_0_component() (nachos.core.shaking.Shaker method) _compute_zpva_01() (nachos.core.shaking.Shaker method) _compute_zpva_10() (nachos.core.shaking.Shaker method) _create_tensors() (nachos.core.shaking.Shaker method) _merge_dict_of_tensors() (in module nachos.core.shaking)

A

add_contribution() (nachos.core.shaking.VibrationalContributionsData method) add_result() (nachos.core.files.ComputationalResults method)

analyze() (nachos.core.analyzing.Analyzer method) Analyzer (class in nachos.core.analyzing)

B

BadAnalysis BadBaking BadCooking BadMaking BadPreparation BadRecipe

BadResult BadShaking bake() (nachos.core.baking.Baker method) Baker (class in nachos.core.baking) bases() (nachos.core.files.Recipe method) BasisCompleter (class in nachos.core.making) BasisValidator (class in nachos.core.making)

C

check() (nachos.core.files.ComputationalResults method) check_availability() (nachos.core.shaking.Shaker method) check_data() (nachos.core.files.Recipe method) ChemistryFileValidator (class in nachos.core.making) ChoicesValidator (class in nachos.core.making) component_access() (in module nachos.core.analyzing)

ComputationalResults (class in nachos.core.files) compute_numerical_derivative_of_tensor() (in module nachos.core) compute_pv() (nachos.core.shaking.Shaker method) compute_zpva() (nachos.core.shaking.Shaker method) cook() (nachos.core.cooking.Cooker method) cook_from_file() (nachos.core.cooking.Cooker method) Cooker (class in nachos.core.cooking)

D

deform_geometry() (nachos.core.preparing.Preparer static method) DerivativeAlreadyDefined DerivativeNotAvailable

derivatives_needed() (nachos.core.shaking.VibrationalContribution method) directories nachos_cook command line option display_message() (nachos.core.shaking.Shaker static method)

E

execute() (nachos.core.analyzing.GetPropertyOfTensor method)

ExtraFlavorCompleter (class in nachos.core.making) ExtraFlavorValidator (class in nachos.core.making)

F

fancy_output_component_of_derivative() (in module nachos.core) fancy_output_derivative() (in module nachos.core) fields_needed_by_recipe() (in module nachos.core.preparing)

FieldsNotNeeded FrequenciesValidator (class in nachos.core.making) from_representation() (nachos.core.shaking.VibrationalContribution static method)

G

GenBasisValidator (class in nachos.core.making) get_completions() (nachos.core.making.BasisCompleter method) (nachos.core.making.ExtraFlavorCompleter method)

get_iterator() (nachos.core.shaking.Shaker static method) get_tensor_converter() (in module nachos.core.analyzing) get_vibrational_contributions() (in module nachos.core.analyzing) GetPropertyOfTensor (class in nachos.core.analyzing)

I

infile nachos_peek command line option

L

lambda_() (nachos.core.shaking.Shaker static method)

load_vibrational_contributions() (in module nachos.core.shaking)

M

make() (nachos.core.making.Maker method) make_uncertainty_tensor() (nachos.core.baking.Baker static method) Maker (class in nachos.core.making) maximum_derivatives() (nachos.core.files.Recipe method) module nachos.core nachos.core.analyzing nachos.core.baking nachos.core.cooking nachos.core.files nachos.core.making nachos.core.preparing nachos.core.shaking

N

nachos.core module nachos.core.analyzing module nachos.core.baking module nachos.core.cooking module nachos.core.files module nachos.core.making module nachos.core.preparing module nachos.core.shaking module nachos_analyze command line option --data --frequencies --group-vibs --help --inverse --only --properties --version -d -f -g -h -I -O -p -v nachos_bake command line option --append --data --do-not-steal --help --hessian --only --output --project --recipe --romberg --verbose --version -a -d -h -H -o -O -p -r -R -S -v -V nachos_cook command line option --gaussian-logs --help --output --recipe --verbose --version -h -o -r -v -V directories

nachos_make command line option --basis-set --CC --differentiation --fallback-prompt --flavor --flavor-extra --frequencies --gen-basis --geometry --help --k-max --method --min-field --name --output --ratio --stop-when-fail --type --version --XC -h -N -o -S -v nachos_peek command line option --help --version -h -v infile nachos_prepare command line option --copy-files --directory --dry-run --help --recipe --verbose --version -c -d -D -h -r -v -V nachos_shake command line option --data --do-not-append --frequencies --help --modify-modes --only --verbose --version -A -d -f -h -m -O -v -V

O

output_information() (nachos.core.baking.Baker static method)

output_tensors() (nachos.core.shaking.Shaker static method)

P

prepare() (nachos.core.preparing.Preparer method) prepare_dalton_inputs() (nachos.core.preparing.Preparer method) prepare_gaussian_inputs() (nachos.core.preparing.Preparer method)

prepare_qchem_inputs() (nachos.core.preparing.Preparer method) Preparer (class in nachos.core.preparing) project_geometrical_derivatives() (in module nachos.core.baking) property_access() (in module nachos.core.analyzing)

R

read() (nachos.core.files.ComputationalResults method) (nachos.core.files.Recipe method)

Recipe (class in nachos.core.files)

S

save_vibrational_contributions() (in module nachos.core.shaking) shake() (nachos.core.shaking.Shaker method)

Shaker (class in nachos.core.shaking) sort_per_type_and_order() (nachos.core.shaking.VibrationalContributionsData method)

T

TypeFloatValidator (class in nachos.core.making)

TypeIntValidator (class in nachos.core.making) TypeValidator (class in nachos.core.making)

V

validate() (nachos.core.making.BasisValidator method) (nachos.core.making.ChemistryFileValidator method) (nachos.core.making.ChoicesValidator method) (nachos.core.making.ExtraFlavorValidator method) (nachos.core.making.FrequenciesValidator method) (nachos.core.making.GenBasisValidator method) (nachos.core.making.TypeValidator method)

VibrationalContribution (class in nachos.core.shaking) VibrationalContributionsData (class in nachos.core.shaking)

W

write() (nachos.core.files.ComputationalResults method) (nachos.core.files.Recipe method)

write_in_group() (nachos.core.shaking.VibrationalContributionsData method)