forces
Type |
Status |
|---|---|
CML extraction template |
|
HTML5 representation |
|
Attribute |
Value |
|---|---|
source |
QuantumEspresso log |
id |
forces |
name |
forces |
pattern |
^\s+Total\s(Dispersion\s)?[Ff]orce.* |
endPattern |
\s* |
endOffset |
0 |
repeat |
* |
xml:base |
forces.xml |
Input
Total force = 0.013129 Total SCF correction = 0.000094
Input
Total Dispersion Force = 0.067387
Output text
1<comment class="example.output" id="force">
2 <module cmlx:templateRef="forces">
3 <scalar dataType="xsd:double" dictRef="cc:force" units="nonsi2:ev.angstrom-1">0.3375602847997187</scalar>
4 <scalar dataType="xsd:double" dictRef="qex:scfCorrection" units="nonsi2:ev.angstrom-1">0.002416838050969119</scalar>
5 </module>
6 </comment>
Output text
1<comment class="example.output" id="force2">
2 <module cmlx:templateRef="forces">
3 <scalar dataType="xsd:double" dictRef="qex:dispenergy" units="nonsi2:ev.angstrom-1">1.7325900610708087</scalar>
4 </module>
5 </comment>
Template definition
1<template pattern="\s*Total\sforce.*" endPattern="~"> <record>\s*Total\sforce\s={F,cc:force}Total SCF correction ={F,qex:scfCorrection}</record> <transform process="pullup" xpath=".//cml:scalar" repeat="1" /> <transform process="operateScalar" xpath=".//cml:scalar" args="operator=multiply operand=25.71104309541616" /> <transform process="addUnits" xpath=".//cml:scalar" value="nonsi2:ev.angstrom-1" />
2 </template>
3<template pattern="\s*Total\sDispersion\sForce.*" endPattern="~"> <record>\s*Total\sDispersion\sForce\s*={F,qex:dispenergy}</record> <transform process="operateScalar" xpath=".//cml:scalar" args="operator=multiply operand=25.71104309541616" /> <transform process="addUnits" xpath=".//cml:scalar" value="nonsi2:ev.angstrom-1" />
4 </template>
5<transform process="pullup" xpath=".//cml:scalar" repeat="2" />
6<transform process="delete" xpath=".//cml:module" />