Update docs (4a8d6016) · Commits · 郑智淋 / lammps

doc/src/fix_qeq_reax.rst

+6 −2

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		@@ -21,6 +21,7 @@ Syntax
		* tolerance = precision to which charges will be equilibrated
		* params = reax/c or a filename
		* args = dual (optional)
		* args = maxiter value (optional)

		Examples
		""""""""
		@@ -28,7 +29,7 @@ Examples
		.. code-block:: LAMMPS

		fix 1 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
		fix 1 all qeq/reax 1 0.0 10.0 1.0e-6 param.qeq
		fix 1 all qeq/reax 1 0.0 10.0 1.0e-6 param.qeq maxiter 500

		Description
		"""""""""""
		@@ -69,6 +70,9 @@ The optional dual keyword allows to perform the optimization
		of the S and T matrices in parallel. This is only supported for
		the qeq/reax/omp style. Otherwise they are processed separately.

		The optional maxiter keyword allows changing the max number
		of iterations in the linear solver. The default value is 200.

		Restart, fix_modify, output, run start/stop, minimize info
		"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""

		@@ -102,7 +106,7 @@ Related commands
		Default
		"""""""

		none
		maxiter 200

		----------

+1 −1

Original line number	Diff line number	Diff line
		@@ -82,7 +82,7 @@ FixQEqReax::FixQEqReax(LAMMPS lmp, int narg, char *arg) :
		int iarg = 8;
		while (iarg < narg) {
		if (strcmp(arg[iarg],"dual") == 0) dual_enabled = 1;
		else if (strcmp(arg[iarg],"imax") == 0) {
		else if (strcmp(arg[iarg],"maxiter") == 0) {
		if (iarg+1 > narg-1)
		error->all(FLERR,"Illegal fix qeq/reax command");
		imax = utils::numeric(FLERR,arg[iarg+1],false,lmp);