small corrections and more cleanup (0d6ec02d) · Commits · 郑智淋 / lammps

doc/src/Commands_fix.rst

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		@@ -238,4 +238,3 @@ OPT.
		* :doc:`wall/region <fix_wall_region>`
		* :doc:`wall/region/ees <fix_wall_ees>`
		* :doc:`wall/srd <fix_wall_srd>`
		*

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		@@ -57,6 +57,7 @@ fix gle, Michele Ceriotti (EPFL Lausanne), michele.ceriotti at gmail.com, 24 Nov
		fix grem, David Stelter, dstelter@bu.edu, 22 Nov 16
		fix imd, Axel Kohlmeyer, akohlmey at gmail.com, 9 Nov 2009
		fix ipi, Michele Ceriotti (EPFL Lausanne), michele.ceriotti at gmail.com, 24 Nov 2014
		fix npt/cauchy, R. E. Miller (Carleton University), F. Pavia and S. Pattamatta, 12 Jan 2020
		fix nvk, Efrem Braun (UC Berkeley), efrem.braun at gmail.com, https://github.com/lammps/lammps/pull/310
		fix pimd, Yuxing Peng (U Chicago), yuxing at uchicago.edu, 24 Nov 2014
		fix rhok, Ulf Pedersen (Roskilde U), ulf at urp.dk, 25 Sep 2017

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		@@ -2729,11 +2729,18 @@ void FixNPTCauchy::CauchyStat_Step(double (&Fi)[3][3], double (&Fdot)[3][3],
		int i,j,m,n;

		double deltastress[6],fdotvec[6];
		double dsdf[6][6]={0.0}; //zeroed, used in incremental form
		double dsds[6][6]={0.0}; //zeroed, used in incremental form
		double dsdf[6][6];
		double dsds[6][6];
		double jac;
		double deltaF[6]={0.0}; //zeroed, used in incremental form
		double deltaPK[6]={0.0}; //zeroed, used in incremental form
		double deltaF[6];
		double deltaPK[6];

		// zero arrays
		for (i = 0; i < 6; ++i) {
		deltaF[i] = deltaPK[i] = deltastress[i] = fdotvec[i] = 0.0;
		for (j = 0; j < 6; ++j)
		dsdf[i][j] = dsds[i][j] = 0.0;
		}

		int uv[6][2];
		uv(1,1)=1; uv(1,2)=1;

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		@@ -179,6 +179,7 @@ class FixNPTCauchy : public Fix {

		}

		#endif
		#endif

		/* ERROR/WARNING messages: