source: src/Potentials/unittests/PartialNucleiChargeFitterUnitTest.hpp@ 64cafb2

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Last change on this file since 64cafb2 was 58fcbe5, checked in by Frederik Heber <heber@…>, 11 years ago

Added functor for fitting partial nuclear charges.

  • is simply via solving the over-determined linear system of equations.
  • added unit test.
  • added basic idea to documentation.
  • has a masking threshold to leave out spheres around nuclei from fit.
  • Property mode set to 100644
File size: 902 bytes
Line 
1/*
2 * PartialNucleiChargeFitterUnitTest.hpp
3 *
4 * Created on: May 12, 2013
5 * Author: heber
6 */
7
8#ifndef PARTIALNUCLEICHARGEFITTERUNITTEST_HPP_
9#define PARTIALNUCLEICHARGEFITTERUNITTEST_HPP_
10
11// include config.h
12#ifdef HAVE_CONFIG_H
13#include <config.h>
14#endif
15
16
17#include <cppunit/extensions/HelperMacros.h>
18
19class PartialNucleiChargeFitter;
20
21/********************************************** Test classes **************************************/
22
23class PartialNucleiChargeFitterTest : public CppUnit::TestFixture
24{
25 CPPUNIT_TEST_SUITE( PartialNucleiChargeFitterTest) ;
26 CPPUNIT_TEST ( constructMatrixTest );
27 CPPUNIT_TEST ( operatorTest );
28 CPPUNIT_TEST_SUITE_END();
29
30public:
31 void setUp();
32 void tearDown();
33 void constructMatrixTest();
34 void operatorTest();
35
36private:
37 PartialNucleiChargeFitter *fitter;
38};
39
40#endif /* PARTIALNUCLEICHARGEFITTERUNITTEST_HPP_ */
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