QMol_SE_wfcn_basis

Wave function object

Description

Use QMol_SE_wfcn_basis to store wave functions for (TD)SE simulations with basis-set discretization. QMol_SE_wfcn_basis is a handle class.

Class properties

Wave functions

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

waveFunction (wfcn)

Discretization of the wave functions [ matrix (default []) ]

• Properly allocated waveFunction is a size(disc.basis,2)-by-N matrix, where N is the number of wave functions and matching the domain discretization of the associated (TD)SE model

Other properties

These properties cannot be edited with the set method.

isInitialized (isInit)

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

isBasis

Flag indicating that QMol_SE_wfcn_basis objects are discretization over a basis set [ true ]

• At run time, isBasis can be used to discriminate QMol_SE_wfcn objects from QMol_SE_wfcn_basis (which overloads the class)
• For class development purposes, isBasis is technically a static method. Practically, though, it can virtually almost always be treated as a constant property.

Class methods

Creation

constructor

Create a wave functions object with empty class properties.

obj = QMol_SE_wfcn_basis;

Create a wave functions object with the name properties set to the specified value. Several name-value pairs can be specified consecutively. Suitable name is any of the wave functions properties and is case insensitive.

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

Changing class properties

set

Update the name properties of a wave functions object to the specified value. Several name-value pairs can be specified consecutively. Suitable name is any of the wave functions 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 wave functions 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. The clear method can be used to delete specific properties before saving an instance of the QMol_SE_wfcn class.

Initializing the object

initialize

Minimally initialize a wave functions objects and set the isInitialized flag to true

obj.initialize;

• To avoid any mismatch in internal properties, initialize first reset the object before performing the initialization

Future development my require access to the associated domain-discretization object, which can be provided at initialization

obj.initialize(disc);

Run-time documentation

getMemoryProfile

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

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

• The object must be properly initialized with a domain discretization.
• The estimate only includes the discretization of the wave functions on the domain grid and ignores other (small) properties.
• The output mem is the estimated size in bytes.

Additionally display the detail of the memory footprint with

mem = obj.getMemoryProfile(true);

Comparing orbitals

The class overloads the == and ~= operators to facilitate the comparison between wave functions objects

eq (==)

Test if two wave functions objects describe the same density

obj1 == obj2

• It is defined as both objects holding the same number of wave functions and all(abs(data1.waveFunction-data2.waveFunction) <= eqTol,'all')
• eqTol = 1e-10 is a tolerance parameter to account for possible roundoff mismatch between two wave functions objects.
• Any mismatch in the size of the two wave functions components returns a false result.
• If both wave functions objects have been initialized with a domain-discretization object. The equality operator also checks that the to wave functions objects have the same domain discretization obj1.disc == obj2.disc.

ne (~=)

Test if two wave functions objects describe different densities

obj1 ~= obj2

It is equivalent to ~(obj1 == obj2) .

Examples

Most end users will get wave functions objects indirectly, through Schrödinger-equation and TDSE simulations -- see their respective documentations for examples.

Test suite

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

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

For developers

QMol_SE_wfcn_basis implements a streamlined version of the clear all method, since it might be called frequently in Schrödinger-equation and TDSE computations. If adding properties to the class, the streamlined clear all must be updated accordingly.

After initialization, the domain discretization is stored in the transient property disc. The current version of QMol_SE_wfcn_basis does not use this property; it is implemented for support in future development of the QMol-grid package. Future versions might remove the transient nature of disc.

QMol_SE_wfcn_basis overloads QMol_suite.

Notes

• QMol_SE_wfcn_basis was introduced in version 01.20