QMol_TDCI_abs_CAP

Complex absorbing potential type damping matrix for TDCI calculations.

Description

Use QMol_TDCI_abs_CAP to define the damping matrix modeling complex-absorbing potential (CAP) type absorbing-boundary conditions in TDCI calculations. The damping matrix shoud be specified in the same configuration-state basis as for the (TD)CI model to be propagated. Physical damping matrices are symmetric real, but the class does not check or enforce this.

The CAP damping matrix is added to the CI matrix and thus automatically scales with the propagation time step. The damping rate should be a positive number, with 0 corresponding to no damping being applied.

Class properties

Complex absorbing potential (CAP)

The QMol_TDCI_abs_CAP class defines the following public get-access properties; each can be changed using the set method:

dampingMatrix (M)

Damping matrix [ matrix (default []) ]

• The damping matrix must be square with its size matching the number of configuration states in the TDCI propagation.

Other properties

These properties cannot be edited with the set method.

isInitialized (isInit)

Whether the CAP object is properly initialized. This is used throughout the QMol-grid package to check that the absorber object holds meaningful information and is ready for use.

Class methods

Creation

constructor

Create an absorbing-boundary CAP object with empty class properties.

obj = QMol_TDCI_abs_CAP;

Create an absorbing-boundary CAP object with the name properties set to the specified value. Several name-value pairs can be specified consecutively. Suitable name is any of the CAP properties and is case insensitive.

obj = QMol_TDCI_abs_CAP(name1,value1);
obj = QMol_TDCI_abs_CAP(name1,value1,name2,value2,___);

Changing class properties

set

Update the name properties of an absorbing-boundary CAP object to the specified value. Several name-value pairs can be specified consecutively. Suitable name is any of the CAP properties and is case insensitive.

obj.set(name1,value1);
obj.set(name1,value1,name2,value2,___);

This is the common name-value pair assignment method used throughout the QMol-grid package. The set method also reset the class. After running, the set property updates the isInitialized flag to a false value.

reset

Reset the object by deleting/re-initializing all run-time properties of the class and updating the isInitialized flag to false.

obj.reset;

• This is the common reset method available to all classes throughout the QMol-grid package.

clear

Clear all class properties.

obj.clear;

Clear a specific set of the class properties. Suitable name is any of the CAP properties and is case insensitive.

obj.clear(name1,name2,___);

This is the common clear method available to all classes throughout the QMol-grid package. The clear method also reset the class.

Initializing the object

initialize

Initialize a QMol_TDCI_abs_CAP object and set the isInitialized flag to true.

obj.initialize();
obj.initialize(CI);

• Optionally pass the CI object for which the CAP should be initialized.

Using the CAP damping matrix

getDampingMatrix

Get the CAP damping matrix with

M = obj.getDampingMatrix()

Run-time documentation

getMemoryProfile

Get an estimate of the memory held by a QMol_TDCI_abs_CAP object with either

mem = obj.getMemoryProfile;
mem = obj.getMemoryProfile(false);

• The output mem is the estimated size in bytes.

Additionally display the detail of the memory footprint with

mem = obj.getMemoryProfile(true);

showDocumentation

Display the run-time documentation for the specific configuration of a QMol_TDCI_abs_CAP object.

ref = obj.showDocumentation;

• The output ref is a cell vector containing the list of references to be included in the bibliography.

Test suite

Run the test suite for the class in normal or summary mode respectively with

QMol_test.test('TDCI_abs_CAP');
QMol_test.test('-summary','TDCI_abs_CAP');

Notes

• QMol_TDCI_abs_CAP was introduced in version 01.23