wavepacket.testing

Utility classes and functions for writing Wavepacket tests.

Classes

DummyDof	Empty DOF without transformations.
DummyOperator	Empty operator that throws when it is applied.

Functions

assert_close(→ None)	Assertion helper: Verify that two states are on the same grid and similar to each other.
random_state(→ wavepacket.grid.State)	Creates a random wave function.

Package Contents

wavepacket.testing.assert_close(actual: wavepacket.grid.State, expected: wavepacket.grid.State, diff: float = 0) → None

Assertion helper: Verify that two states are on the same grid and similar to each other.

Parameters:

actualwp.grid.State

The expected state

expectedwp.grid.State

The state to be tested.

difffloat

The maximum absolute difference between any coefficients of the two states.

class wavepacket.testing.DummyDof(dvr_array: wavepacket.typing.RealData, fbr_array: wavepacket.typing.RealData)

Bases: wavepacket.grid.DofBase

Empty DOF without transformations.

from_fbr(data: wavepacket.typing.ComplexData, index: int, is_ket: bool = True) → wavepacket.typing.ComplexData

Translates a dimension of the input coefficients from the FBR into the Wavepacket-default “weighted DVR”

This function is not meant for public use. It does not handle errors explicitly, and is just awkward to use; you need to reach through the state abstraction and transform each index correctly.

Parameters:

datawp.typing.ComplexData

The input coefficients of the state to transform.

indexint

The index of the coefficient array that should be transformed.

is_ketbool, default=True

If the index is the coefficient for a ket state (True) or a bra state.

Returns:

wpt.ComplexData

The appropriately transformed coefficients. You generally need to wrap the result in a wavepacket.grid.State before further use.

to_dvr(data: wavepacket.typing.ComplexData, index: int) → wavepacket.typing.ComplexData

Translates a dimension of the input coefficients from the Wavepacket-default “weighted DVR” into the DVR.

This function is not meant for public use. It does not handle errors explicitly, and is just awkward to use; you need to reach through the state abstraction and transform each index correctly.

Parameters:

datawp.typing.ComplexData

The input coefficients of the state to transform.

indexint

The index of the coefficient array that should be transformed.

Returns:

wpt.ComplexData

The appropriately transformed coefficients. You will generally not wrap the results into a wavepacket.grid.State, because that class implicitly assumes a weighted DVR transformation.

from_dvr(data: wavepacket.typing.ComplexData, index: int) → wavepacket.typing.ComplexData

Translates a dimension of the input coefficients from the DVR into the Wavepacket-default “weighted DVR”.

This function is not meant for public use. It does not handle errors explicitly, and is just awkward to use; you need to reach through the state abstraction and transform each index correctly.

Parameters:

datawp.typing.ComplexData

The input coefficients of the state to transform.

indexint

The index of the coefficient array that should be transformed.

Returns:

wpt.ComplexData

The appropriately transformed coefficients. They need to be wrapped in a wavepacket.grid.State before further use.

to_fbr(data: wavepacket.typing.ComplexData, index: int, is_ket: bool = True) → wavepacket.typing.ComplexData

Translates a dimension of the input coefficients from the Wavepacket-default “weighted DVR” into the FBR.

This function is not meant for public use. It does not handle errors explicitly, and is just awkward to use; you need to reach through the state abstraction and transform each index correctly.

Parameters:

datawp.typing.ComplexData

The input coefficients of the state to transform.

indexint

The index of the coefficient array that should be transformed.

is_ketbool, default=True

If the index is the coefficient for a ket state (True) or a bra state.

Returns:

wpt.ComplexData

The appropriately transformed coefficients. You will generally not wrap the results into a wavepacket.grid.State, because that class implicitly assumes a weighted DVR transformation.

class wavepacket.testing.DummyOperator(grid: wavepacket.grid.Grid)

Bases: wavepacket.operator.OperatorBase

Empty operator that throws when it is applied.

Used for testing where we need an operator, but do not get as far as actually doing something.

apply_to_wave_function(psi: wavepacket.typing.ComplexData, t: float) → wavepacket.typing.ComplexData

Applies the operator on a wave function.

This function is mainly for Wavepacket-internal use. It ignores most error handling (usually done by the wrapping wavepacket.expression.ExpressionBase), and operates directly on coefficients to avoid the creation of temporary states.

Parameters:

psiwpt.ComplexData

The coefficients describing the wave function on which the operator acts.

tfloat

The time at which the operator should be evaluated. Only really needed for time-dependent operators, but to keep the interface uniform, this parameter is required.

Returns:

wpt.ComplexData

The coefficients of the resulting wave function.

apply_from_left(rho: wavepacket.typing.ComplexData, t: float) → wavepacket.typing.ComplexData

Applies the operator on a density operator from the left.

This function is mainly for Wavepacket-internal use. It ignores most error handling (usually done by the wrapping wavepacket.expression.ExpressionBase), and operates directly on coefficients to avoid the creation of temporary states.

Parameters:

rhowpt.ComplexData

The coefficients describing the density operator on which the operator acts.

tfloat

The time at which the operator should be evaluated. Only really needed for time-dependent operators, but to keep the interface uniform, this parameter is required.

Returns:

wpt.ComplexData

The coefficients of the resulting density operator.

apply_from_right(rho: wavepacket.typing.ComplexData, t: float) → wavepacket.typing.ComplexData

Applies the operator on a density operator from the right.

This function is mainly for Wavepacket-internal use. It ignores most error handling (usually done by the wrapping wavepacket.expression.ExpressionBase), and operates directly on coefficients to avoid the creation of temporary states.

Parameters:

rhowpt.ComplexData

The coefficients describing the density operator on which the operator acts.

tfloat

The time at which the operator should be evaluated. Only really needed for time-dependent operators, but to keep the interface uniform, this parameter is required.

Returns:

wpt.ComplexData

The coefficients of the resulting density operator.

wavepacket.testing.random_state(grid: wavepacket.grid.Grid, seed: int) → wavepacket.grid.State

Creates a random wave function.

Note that this function does not employ high-quality randomization, it is only meant to create states without accidental symmetries or lots of code.