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Comparing:
trunk/src/applications/staticProps/BOPofR.cpp (file contents), Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
branches/development/src/applications/staticProps/BOPofR.cpp (file contents), Revision 1665 by gezelter, Tue Nov 22 20:38:56 2011 UTC

#	Line 36 | Line 36
36		* [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
37		* [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
38		* [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).
39	<	* [4]  Vardeman & Gezelter, in progress (2009).
40	<	*
39	>	* [4] Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40	>	* [4] , Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). *
41		*  Created by J. Daniel Gezelter on 09/26/06.
42		*  @author  J. Daniel Gezelter
43	<	*  @version $Id: BOPofR.cpp,v 1.4 2009-11-25 20:01:58 gezelter Exp $
43	>	*  @version $Id$
44		*
45		*/
46
#	Line 49 | Line 49
49		#include "io/DumpReader.hpp"
50		#include "primitives/Molecule.hpp"
51		#include "utils/NumericConstant.hpp"
52	+	#include "math/Wigner3jm.hpp"
53
54	<
54	>	using namespace MATPACK;
55		namespace OpenMD {
56
57		BOPofR::BOPofR(SimInfo* info, const std::string& filename, const std::string& sele, double rCut,
#	Line 81 | Line 82 | namespace OpenMD {
82		}
83
84		// Make arrays for Wigner3jm
85	<	double* THRCOF = new double[2*lMax_+1];
85	>	RealType* THRCOF = new RealType[2*lMax_+1];
86		// Variables for Wigner routine
87	<	double lPass, m1Pass, m2m, m2M;
87	>	RealType lPass, m1Pass, m2m, m2M;
88		int error, mSize;
89		mSize = 2*lMax_+1;
90
91		for (int l = 0; l <= lMax_; l++) {
92	<	lPass = (double)l;
92	>	lPass = (RealType)l;
93		for (int m1 = -l; m1 <= l; m1++) {
94	<	m1Pass = (double)m1;
94	>	m1Pass = (RealType)m1;
95
96		std::pair<int,int> lm = std::make_pair(l, m1);
97
#	Line 100 | Line 101 | namespace OpenMD {
101		}
102
103		// Get Wigner coefficients
104	<	Wigner3jm(&lPass, &lPass, &lPass,
105	<	&m1Pass, &m2m, &m2M,
106	<	THRCOF, &mSize, &error);
104	>	Wigner3jm(lPass, lPass, lPass,
105	>	m1Pass, m2m, m2M,
106	>	THRCOF, mSize, error);
107
108		m2Min[lm] = (int)floor(m2m);
109		m2Max[lm] = (int)floor(m2M);

Comparing:
trunk/src/applications/staticProps/BOPofR.cpp (property svn:keywords), Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
branches/development/src/applications/staticProps/BOPofR.cpp (property svn:keywords), Revision 1665 by gezelter, Tue Nov 22 20:38:56 2011 UTC

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