QMol_test

Parent class for test-suite units.

Description

QMol_test defines an abstract class handling the suite of unit tests available to the QMol-grid package.

Class properties

QMol_test private properties are used internally to keep track of run-time parameters and results. These are of no use to end users or developers.

Class methods

Creation

QMol_test is an abstract class and cannot be instantiated.

Unit test facilities

QMol_test defines a series of facilities that can be used when developing unit tests for a component of the QMol-grid package.

showSection

Display a section header in the unit test

obj.showSection('Section name');

This displays the line

  * Section name

Section headers are displayed when running the test suite in summary mode.

showResult

Report a successful unit test

obj.showResult('test name',true);

If running the test suite in summary mode no output is produced; otherwise, this displays the line

    > test name                                                       PASS

with the 'PASS' flag right justified to the width of the test-suite display

Report and unsuccessful unit test

obj.showResult('test name',false);

Irrespective of running the test suite in summary mode or not, this displays the line

    > test name                                                      *FAIL

and updates the internal counter keeping track of the status of the suite of tests being run.

Support for DFT unit tests

QMol_test provides a handful of methods commonly used in test units for DFT models. These methods are static and can only be querried by classes overloading QMol_test (protected).

DFT_1D_LDA_eps_x

Compute the exchange-energy per particle for one-dimensional local-density approximation (LDA) Slater exchange

Ex = DFT_1D_LDA_eps_x(funV,rho);

• funV is a handle function describing the electron-electron interaction potential for which the exchange-energy per particle should be computed
• rho is a scalar, vector, matrix, or array containing the values of the one-body density for which the exchange-energy per particle should be computed
• The output Ex has the same shape as rho and contains the result exchange-energy per particle
• For a given electron-electron interaction potential ${\mathcal{V}}_{{\mathrm{e}\mathrm{e}}}$ , the exchange-energy per particle for the 1D LDA Slater exchange is defined as

$$ \varepsilon_{{\mathrm{X}}} (\rho )=-\int_0^{\infty } \frac{\sin^2 u}{\pi u^2 }{\mathcal{V}}_{{\mathrm{e}\mathrm{e}}} \left(\frac{2u}{\pi \rho }\right)~du. $$

DFT_1D_LDA_d_eps_x

Compute the derivative of the exchange-energy per particle for one-dimensional local-density approximation (LDA) Slater exchange

Ex = DFT_1D_LDA_d_eps_x(funDV,rho);

• funDV is a handle function describing the derivative of the electron-electron interaction potential for which the exchange-energy per particle should be computed
• rho is a scalar, vector, matrix, or array containing the values of the one-body density for which the derivative of the exchange-energy per particle should be computed
• The output Ex has the same shape as rho and contains the result exchange-energy per particle
• For a given electron-electron interaction potential ${\mathcal{V}}_{{\mathrm{e}\mathrm{e}}}(r)$ , the exchange-energy per particle for the 1D LDA Slater exchange is defined as

$$ \partial_{\rho } \varepsilon_{{\mathrm{X}}} (\rho )=\int_0^{\infty } \frac{2\sin^2 u}{\pi \rho^2 u}\partial_r {\mathcal{V}}_{{\mathrm{e}\mathrm{e}}} \left(\frac{2u}{\pi \rho }\right)~du. $$

Test suite

For consistency with the rest of the QMol-grid package, QMol_test defines an associated test suite. Run the test suite for the class in normal or summary mode respectively with

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

For developers

List of unit tests

The available list of unit tests is defined by the showComponents method. Internally it is outsourced to the QMol_testInfo class through its testList method; this is where new test units should be added.

Creating a test suite for a new class

To create a test suite associated with a new class in the QMol-grid package, create a new MATLAB class with the following template

classdef QMol_test_className < QMol_test
%QMol_test_className suite of unit tests for QMol_className

%% Documentation %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
methods (Static,Access=?QMol_test)
function version
    QMol_doc.showVersion('xx.xx.xxx','XX/XX/XXX','Developer name')
end
end
methods (Static,Access={?QMol_doc,?QMol_test})
function showInfo
    fprintf('  * QMol_test_className\n'); 
    QMol_test_className.version;
end
end
%% Run tests%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
methods (Access=?QMol_test)
function testUnit(obj)
%testUnit run all unit tests on the class
    
    % Add unite tests here
    obj.showResult('example of successful test',true);

    obj.showResult('example of failed test',false);
    
end
end
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
end

Note that the names for both the new class and its test suite must follow the name convention for the QMol-grid package:

• For the new class: the name should begin with QMol_ followed by the specific name for the class -- in the template above className to form QMol_className.
• For its associated test suite: the name should begin with QMol_test_ followed by the same specific name for the class -- forming QMol_test_className in the template above.

Notes

• QMol_test was introduced in version 01.00.
• Run-time documentation features were moved from QMol_suite in version 01.10.