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Test_suite
The QMol-grid package provides a suite of tests that performs low-level checks on the various properties that are defined throughout its components. The test suite can be used to check basic functions after installing the package or modifying its components.
Run all available unit tests using
QMol_test.test;Run unit tests on selected components using
QMol_test.test('test1','test2',___);The input test names correspond to the QMol-grid classes to be tested, omitting the initial 'QMol_' part of the name, i.e., 'test1' runs the unit tests for the QMol_test1 component. Names of tests are case insensitive.
Run the same units test as above but with only a summary of the results being desplayed
QMol_test.test('-summary');
QMol_test.test('-summary','test1','test2',___);For good practice, every component component (class) or method added to the QMol-grid package should implement its associated unit tests -- see QMol_test for guidelines with defining unit tests.
This wiki is a copy of the documentation provided with the QMol-grid package (accessible in MATLAB documentation, via the "Supplemental Software" section).
Copyright © 2024, Francois Mauger, all right reserved.
Density-functional theory (DFT)
QMol_DFT_densityQMol_DFT_eigsQMol_DFT_eig_basisQMol_DFT_orbitalQMol_DFT_orbital_basisQMol_DFT_profilerQMol_DFT_SCF_AndersonQMol_DFT_spinPolQMol_DFT_spinResQMol_DFT_Vc_LDA_softQMol_DFT_VextQMol_DFT_Vh_convQMol_DFT_Vh_fftQMol_DFT_VksQMol_DFT_Vks_basisQMol_DFT_Vks_gradQMol_DFT_Vx_LDA_expQMol_DFT_Vx_LDA_softQMol_DFT_Vx_XX_convQMol_DFT_Vx_XX_fft
Tutorials
- Tutorial 1: Schrödinger-equation ground state
- Tutorial 2: Schrödinger-equation input and output
- Tutorial 3: Time-dependent Schrödinger equation
- Tutorial 4: Time-dependent Schrödinger-equation input and output
- Tutorial 5: Density-functional theory ground state
- Tutorial 6: Time-dependent density-functional theory
- Tutorial 7: Time-dependent density-functional theory input and output