<options>
	<molpol help="Molecular polarizability calculator (and optimizer)" label="tool:molpol">
		<mpsfiles>
			<input help="mps input file">CH4_e.mps</input>
			<output help="mps output file">CH4_e.mps</output>
			<polar help="xml file with infos on polarizability tensor">output.xml</polar>
		</mpsfiles>
		<induction>
			<expdamp help="Thole sharpness parameter">0.39000</expdamp>
			<wSOR help="mixing factor for convergence">0.35000</wSOR>
			<maxiter help="maximum number of iterations">1024</maxiter>
			<tolerance help="rel. tolerance for induced moments">0.00001</tolerance>
		</induction>
		<target>
			<optimize help="if 'true', refine atomic polarizabilities to match molecular polarizable volume specified in target.molpol">true</optimize>
			<molpol help="target polarizability tensor in format xx xy xz yy yz zz (this should be in the eigen-frame, hence xy = xz = yz = 0), if optimize=true the associated polarizable volume will be matched iteratively and the resulting set of polar sites written to mpsfiles.output">113.1311 0.0 0.0 113.4253 0.0 113.8847</molpol>
			<tolerance help="relative tolerance when optimizing the polarizable volume">0.00001</tolerance>
		</target>
	</molpol>
</options>
