Package list votca-xtp / 5b36b63
New upstream release 1.6.4 Nicholas Breen 5 months ago
5 changed file(s) with 8 addition(s) and 62 deletion(s). Raw diff Collapse all Expand all
0 votca-xtp (1.6.4-1) unstable; urgency=medium
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2 * New upstream release.
3
4 -- Nicholas Breen <nbreen@debian.org> Thu, 28 Jan 2021 21:45:40 -0800
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06 votca-xtp (1.6.3-1) unstable; urgency=medium
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28 * New upstream release.
1717 libfftw3-dev,
1818 libhdf5-dev,
1919 libsqlite3-dev,
20 libvotca-csg-dev (>= 1.6.3),
20 libvotca-csg-dev (>= 1.6.4),
2121 libvotca-csg-dev (<< 1.7~),
22 libvotca-tools-dev (>= 1.6.3),
22 libvotca-tools-dev (>= 1.6.4),
2323 libvotca-tools-dev (<< 1.7~),
2424 libxc-dev,
2525 pkg-config,
+0
-20
tutorials/GROMACS/Methane/QC_FILES/g09/anion_geo/polar/molpol.xml~ less more
0 <options>
1 <molpol help="Molecular polarizability calculator (and optimizer)" label="tool:molpol">
2 <mpsfiles>
3 <input help="mps input file">CH4_i.mps</input>
4 <output help="mps output file">CH4_i.mps</output>
5 <polar help="xml file with infos on polarizability tensor">output.xml</polar>
6 </mpsfiles>
7 <induction>
8 <expdamp help="Thole sharpness parameter">0.39000</expdamp>
9 <wSOR help="mixing factor for convergence">0.35000</wSOR>
10 <maxiter help="maximum number of iterations">1024</maxiter>
11 <tolerance help="rel. tolerance for induced moments">0.00001</tolerance>
12 </induction>
13 <target>
14 <optimize help="if 'true', refine atomic polarizabilities to match molecular polarizable volume specified in target.molpol">true</optimize>
15 <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">2.3191 0.0 0.0 2.3199 0.0 2.3204</molpol>
16 <tolerance help="relative tolerance when optimizing the polarizable volume">0.00001</tolerance>
17 </target>
18 </molpol>
19 </options>
+0
-20
tutorials/GROMACS/Methane/QC_FILES/g09/cation_geo/polar/molpol.xml~ less more
0 <options>
1 <molpol help="Molecular polarizability calculator (and optimizer)" label="tool:molpol">
2 <mpsfiles>
3 <input help="mps input file">CH4_h.mps</input>
4 <output help="mps output file">CH4_h.mps</output>
5 <polar help="xml file with infos on polarizability tensor">output.xml</polar>
6 </mpsfiles>
7 <induction>
8 <expdamp help="Thole sharpness parameter">0.39000</expdamp>
9 <wSOR help="mixing factor for convergence">0.35000</wSOR>
10 <maxiter help="maximum number of iterations">1024</maxiter>
11 <tolerance help="rel. tolerance for induced moments">0.00001</tolerance>
12 </induction>
13 <target>
14 <optimize help="if 'true', refine atomic polarizabilities to match molecular polarizable volume specified in target.molpol">true</optimize>
15 <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">1.4451 0.0 0.0 2.0267 0.0 2.0267</molpol>
16 <tolerance help="relative tolerance when optimizing the polarizable volume">0.00001</tolerance>
17 </target>
18 </molpol>
19 </options>
+0
-20
tutorials/GROMACS/Methane/QC_FILES/g09/neutral_geo/polar/molpol.xml~ less more
0 <options>
1 <molpol help="Molecular polarizability calculator (and optimizer)" label="tool:molpol">
2 <mpsfiles>
3 <input help="mps input file">CH4_n.mps</input>
4 <output help="mps output file">CH4_n.mps</output>
5 <polar help="xml file with infos on polarizability tensor">output.xml</polar>
6 </mpsfiles>
7 <induction>
8 <expdamp help="Thole sharpness parameter">0.39000</expdamp>
9 <wSOR help="mixing factor for convergence">0.35000</wSOR>
10 <maxiter help="maximum number of iterations">1024</maxiter>
11 <tolerance help="rel. tolerance for induced moments">0.00001</tolerance>
12 </induction>
13 <target>
14 <optimize help="if 'true', refine atomic polarizabilities to match molecular polarizable volume specified in target.molpol">true</optimize>
15 <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">2.3191 0.0 0.0 2.3199 0.0 2.3204</molpol>
16 <tolerance help="relative tolerance when optimizing the polarizable volume">0.00001</tolerance>
17 </target>
18 </molpol>
19 </options>