#
# ChangeLog for src/Potentials/Specifics
#
# Generated by Trac 1.4.4
# Mar 20, 2025, 10:27:43 PM

Sun, 24 Feb 2013 12:57:26 GMT Frederik Heber <heber@…> [4ffbb7]
	* src/Potentials/Makefile.am (modified)
	* src/Potentials/Specifics/SaturationPotential.cpp (added)
	* src/Potentials/Specifics/SaturationPotential.hpp (added)

	Added SaturatonPotential that combines a Morse and a Angle potential.


Sun, 24 Feb 2013 12:57:26 GMT Frederik Heber <heber@…> [086070]
	* src/Potentials/Specifics/ManyBodyPotential_Tersoff.cpp (modified)
	* src/Potentials/Specifics/ManyBodyPotential_Tersoff.hpp (modified)
	* src/Potentials/Specifics/PairPotential_Angle.cpp (modified)
	* src/Potentials/Specifics/PairPotential_Angle.hpp (modified)
	* src/Potentials/Specifics/PairPotential_Harmonic.cpp (modified)
	* src/Potentials/Specifics/PairPotential_Harmonic.hpp (modified)
	* src/Potentials/Specifics/PairPotential_Morse.cpp (modified)
	* src/Potentials/Specifics/PairPotential_Morse.hpp (modified)

	Moved all setParameters() from header files into module.

	- also ...


Sun, 24 Feb 2013 12:57:26 GMT Frederik Heber <heber@…> [c92c0d]
	* src/Potentials/Specifics/PairPotential_Angle.cpp (modified)
	* src/Potentials/Specifics/unittests/Makefile.am (modified)
	* src/Potentials/Specifics/unittests/PairPotential_AngleUnitTest.cpp (added)
	* src/Potentials/Specifics/unittests/PairPotential_AngleUnitTest.hpp (added)

	Added unit test for PairPotential_Angle.

	- also corrected ...


Sun, 24 Feb 2013 12:57:26 GMT Frederik Heber <heber@…> [a63187]
	* src/Potentials/Makefile.am (modified)
	* src/Potentials/Specifics/PairPotential_Angle.cpp (added)
	* src/Potentials/Specifics/PairPotential_Angle.hpp (added)

	Added PairPotential_Angle.


Wed, 19 Dec 2012 15:26:11 GMT Frederik Heber <heber@…> [d03292]
	* src/FunctionApproximation/FunctionApproximation.cpp (modified)
	* src/FunctionApproximation/FunctionModel.hpp (modified)
	* src/LevMartester.cpp (modified)
	* src/Potentials/Specifics/ManyBodyPotential_Tersoff.hpp (modified)
	* src/Potentials/Specifics/PairPotential_Harmonic.hpp (modified)
	* src/Potentials/Specifics/PairPotential_Morse.hpp (modified)

	Implemented box constraints for FunctionModel, using a feature of ...


Wed, 19 Dec 2012 15:26:11 GMT Frederik Heber <heber@…> [f48ad3]
	* src/LevMartester.cpp (modified)
	* src/Makefile.am (modified)
	* src/Potentials/Specifics/ManyBodyPotential_Tersoff.hpp (modified)
	* src/Potentials/Specifics/PairPotential_Harmonic.hpp (modified)
	* src/Potentials/Specifics/PairPotential_Morse.hpp (modified)

	LevMartester now uses FunctionModel::setParameter() to set initial ...


Wed, 19 Dec 2012 15:26:11 GMT Frederik Heber <heber@…> [eb1efe]
	* src/FunctionApproximation/FunctionArgument.hpp (modified)
	* src/LevMartester.cpp (modified)
	* src/Potentials/Specifics/unittests/ManyBodyPotential_TersoffUnitTest.cpp (modified)
	* src/Potentials/Specifics/unittests/ManyBodyPotential_TersoffUnitTest.hpp (modified)

	Extended LevMartester to fit a Tersoff potential to the first order ...


Wed, 19 Dec 2012 15:25:54 GMT Frederik Heber <heber@…> [bc55c9]
	* src/Potentials/Specifics/ManyBodyPotential_Tersoff.cpp (modified)

	Added NaN check to Tersoff's parameter_derivative().


Wed, 19 Dec 2012 15:25:54 GMT Frederik Heber <heber@…> [56c5de4]
	* src/Potentials/Specifics/ManyBodyPotential_Tersoff.cpp (modified)
	* src/Potentials/Specifics/ManyBodyPotential_Tersoff.hpp (modified)

	Added an offset to the Tersoff potential.


Wed, 19 Dec 2012 15:25:54 GMT Frederik Heber <heber@…> [2e9486]
	* src/Potentials/Specifics/ManyBodyPotential_Tersoff.cpp (modified)

	FIX: Tersoff must sum potential over every of the arguments.


Wed, 19 Dec 2012 15:25:54 GMT Frederik Heber <heber@…> [ca8d82]
	* src/Potentials/Specifics/ManyBodyPotential_Tersoff.cpp (modified)
	* src/Potentials/Specifics/ManyBodyPotential_Tersoff.hpp (modified)

	FIX: Corrected parameter derivatives of ManyBodyPotential_Tersoff.
 ...


Wed, 19 Dec 2012 15:25:54 GMT Frederik Heber <heber@…> [f904d5]
	* src/Potentials/Specifics/ManyBodyPotential_Tersoff.cpp (modified)
	* src/Potentials/Specifics/ManyBodyPotential_Tersoff.hpp (modified)

	Added complete parameter derivatives to ManyBodyPotential_Tersoff.
 ...


Wed, 19 Dec 2012 15:25:54 GMT Frederik Heber <heber@…> [752dc7]
	* src/Potentials/Specifics/ManyBodyPotential_Tersoff.cpp (modified)
	* src/Potentials/Specifics/ManyBodyPotential_Tersoff.hpp (modified)
	* src/Potentials/Specifics/unittests/ManyBodyPotential_TersoffUnitTest.cpp (modified)

	FIX: Made R and S also fixed parameters, this is in accordance with ...


Wed, 19 Dec 2012 15:25:54 GMT Frederik Heber <heber@…> [990a62]
	* src/Potentials/Specifics/ManyBodyPotential_Tersoff.cpp (modified)
	* src/Potentials/Specifics/ManyBodyPotential_Tersoff.hpp (modified)
	* src/Potentials/Specifics/unittests/ManyBodyPotential_TersoffUnitTest.cpp (modified)

	FIX: Tersoff parameters lambda3, alpha, chi, and omega are now fixed. ...


Wed, 19 Dec 2012 15:25:53 GMT Frederik Heber <heber@…> [ffc368]
	* src/Potentials/Specifics/ManyBodyPotential_Tersoff.cpp (modified)
	* src/Potentials/Specifics/ManyBodyPotential_Tersoff.hpp (modified)
	* src/Potentials/Specifics/unittests/Makefile.am (modified)
	* src/Potentials/Specifics/unittests/ManyBodyPotential_TersoffUnitTest.cpp (added)
	* src/Potentials/Specifics/unittests/ManyBodyPotential_TersoffUnitTest.hpp (added)

	ManyBodyPotential_Tersoff is now correctly implemented.

	- changed ...


Wed, 19 Dec 2012 15:25:53 GMT Frederik Heber <heber@…> [e7579e]
	* src/Potentials/Specifics/ManyBodyPotential_Tersoff.cpp (modified)
	* src/Potentials/Specifics/ManyBodyPotential_Tersoff.hpp (modified)

	Changed ManyBodyPotential_Tersoff to also have parameters_t instead ...


Wed, 19 Dec 2012 15:25:43 GMT Frederik Heber <heber@…> [76cbd0]
	* src/Potentials/Specifics/PairPotential_Morse.cpp (modified)
	* src/Potentials/Specifics/PairPotential_Morse.hpp (modified)
	* src/Potentials/Specifics/unittests/Makefile.am (modified)
	* src/Potentials/Specifics/unittests/PairPotential_MorseUnitTest.cpp (added)
	* src/Potentials/Specifics/unittests/PairPotential_MorseUnitTest.hpp (added)

	Added PairPotential_MorseUnitTest.

	- so far, added simple test on ...


Wed, 19 Dec 2012 15:25:43 GMT Frederik Heber <heber@…> [b70b53]
	* src/Potentials/Specifics/PairPotential_Morse.cpp (modified)

	FIX: Checked PairPotential_Morse::parameter_derivative with Maple.
 ...


Wed, 19 Dec 2012 15:25:43 GMT Frederik Heber <heber@…> [155cc2]
	* src/LevMartester.cpp (modified)
	* src/Potentials/Makefile.am (modified)
	* src/Potentials/Specifics/PairPotential_Morse.cpp (added)
	* src/Potentials/Specifics/PairPotential_Morse.hpp (added)

	Added PairPotential_Morse with derivatives, used by LevMartester.

	- ...


Wed, 19 Dec 2012 15:25:31 GMT Frederik Heber <heber@…> [3c1465]
	* src/Potentials/Specifics/PairPotential_Harmonic.hpp (modified)
	* src/Potentials/Specifics/unittests/Makefile.am (added)
	* src/Potentials/Specifics/unittests/PairPotential_HarmonicUnitTest.cpp (added)
	* src/Potentials/Specifics/unittests/PairPotential_HarmonicUnitTest.hpp (added)
	* src/unittests/Makefile.am (modified)

	Added PairPotential_HarmonicUnitTest.

	- so far, we test the ...


Wed, 19 Dec 2012 15:25:31 GMT Frederik Heber <heber@…> [5b5724]
	* src/FunctionApproximation/FunctionApproximation.cpp (modified)
	* src/FunctionApproximation/FunctionApproximation.hpp (modified)
	* src/FunctionApproximation/FunctionArgument.hpp (modified)
	* src/LevMartester.cpp (modified)
	* src/Potentials/Specifics/PairPotential_Harmonic.cpp (modified)
	* src/Potentials/Specifics/PairPotential_Harmonic.hpp (modified)

	FunctionApproximation now uses levmar_der, i.e. additionally the ...


Wed, 19 Dec 2012 15:25:31 GMT Frederik Heber <heber@…> [1dca9a]
	* src/Potentials/Specifics/PairPotential_Harmonic.cpp (modified)
	* src/Potentials/Specifics/PairPotential_Harmonic.hpp (modified)

	Modified PairPotential_Harmonic to have an internal vector of ...


Wed, 19 Dec 2012 15:25:31 GMT Frederik Heber <heber@…> [3ccea3]
	* src/FunctionApproximation/FunctionModel.hpp (modified)
	* src/Potentials/EmpiricalPotential.hpp (modified)
	* src/Potentials/Specifics/ManyBodyPotential_Tersoff.hpp (modified)
	* src/Potentials/Specifics/PairPotential_Harmonic.hpp (modified)

	EmpiricalPotential and FunctionModel are now inherited virtually, ...


Wed, 19 Dec 2012 15:25:31 GMT Frederik Heber <heber@…> [65c42c]
	* src/LevMartester.cpp (modified)
	* src/Potentials/Specifics/PairPotential_Harmonic.cpp (modified)
	* src/Potentials/Specifics/PairPotential_Harmonic.hpp (modified)

	PairPotential_Harmonic now has additional offset parameter.

	- do we ...


Wed, 19 Dec 2012 15:25:30 GMT Frederik Heber <heber@…> [4f82f8]
	* src/Potentials/EmpiricalPotential.hpp (modified)
	* src/Potentials/Specifics/ManyBodyPotential_Tersoff.cpp (modified)
	* src/Potentials/Specifics/ManyBodyPotential_Tersoff.hpp (modified)
	* src/Potentials/Specifics/PairPotential_Harmonic.cpp (modified)
	* src/Potentials/Specifics/PairPotential_Harmonic.hpp (modified)

	Rewrote EmpiricalPotentials and the specific implementations such ...


Sun, 16 Dec 2012 19:47:28 GMT Frederik Heber <heber@…> [610c11]
	* src/Potentials/Makefile.am (modified)
	* src/Potentials/Specifics/ManyBodyPotential_Tersoff.cpp (added)
	* src/Potentials/Specifics/ManyBodyPotential_Tersoff.hpp (added)

	Added Tersoff potential as first many-body potential.


Sun, 16 Dec 2012 19:47:27 GMT Frederik Heber <heber@…> [6bb72a]
	* src/Makefile.am (modified)
	* src/Potentials/EmpiricalPotential.hpp (added)
	* src/Potentials/Makefile.am (added)
	* src/Potentials/Specifics/PairPotential_Harmonic.cpp (added)
	* src/Potentials/Specifics/PairPotential_Harmonic.hpp (added)
	* src/Potentials/helpers.hpp (added)

	Added general interface EmpiricalPotential and a first potential, the ...