forces

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source QuantumEspresso log
id forces
name forces
pattern ^s+ Totals(Dispersions)?[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.

<comment class="example.output" id="force">
        <module cmlx:templateRef="forces">
            <scalar dataType="xsd:double" dictRef="cc:force" units="nonsi2:ev.angstrom-1">0.3375602847997187</scalar>
            <scalar dataType="xsd:double" dictRef="qex:scfCorrection" units="nonsi2:ev.angstrom-1">0.002416838050969119</scalar>
        </module>
    </comment>

Output text.

<comment class="example.output" id="force2">
        <module cmlx:templateRef="forces">
            <scalar dataType="xsd:double" dictRef="qex:dispenergy" units="nonsi2:ev.angstrom-1">1.7325900610708087</scalar>
        </module>
    </comment>

Template definition.

<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" />
    </template>
<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" />
    </template>
<transform process="pullup" xpath=".//cml:scalar" repeat="2" />
<transform process="delete" xpath=".//cml:module" />