[ViewVC] Diff of: OpenMD/branches/development/src/nonbonded/SlaterIntegrals.hpp

Comparing branches/development/src/nonbonded/SlaterIntegrals.hpp (file contents):
Revision 1767 by gezelter, Fri Jul 6 22:01:58 2012 UTC vs.
Revision 1874 by gezelter, Wed May 15 15:09:35 2013 UTC

#	Line 85 \| Line 85 \| template <typename T> inline T mod(T x, T m)
85		* \frac{\alpha^\nu}{\nu!}
86		* \f]
87		* @param n - principal quantum number
88	<	* @param alpha - Slater exponent
88	>	* @param a - Slater exponent
89		* @return the value of Rosen's A integral
90		* @note N. Rosen, Phys. Rev., 38 (1931), 255
91		*/
#	Line 125 \| Line 125 \| inline RealType RosenB(int n, RealType alpha)
125		{
126		RealType TheSum, Term;
127		RealType RosenB_, PSinhRosenA, PCoshRosenA, PHyperRosenA;
128	<	bool IsPositive;
128	>
129		if (alpha != 0.)
130		{
131		Term = 1.;
132	<	TheSum = 1.;
133	<	IsPositive = true;
132	>	bool IsPositive = true;
133
134		// These two expressions are (up to constant factors) equivalent
135		// to computing the hyperbolic sine and cosine of a respectively
#	Line 510 \| Line 509 \| inline RealType sSTOOvIntGrad(RealType a, RealType b,
509
510		/**
511		* @brief Calculates a Slater-type orbital exponent based on the hardness parameters
512	<	* @param Hardness: chemical hardness in atomic units
512	>	* @param hardness: chemical hardness in atomic units
513		* @param n: principal quantum number
514		* @note Modified for use with OpenMD by Gezelter and Michalka.
515		*/

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