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tbliteSetup ​

Implementation level ​

TypeStatus
CML extraction template
HTML5 representation

Template attributes ​

AttributeValue
sourcexTB log
idtbliteSetup
nametblite energy terms
pattern\s*repulsion\senergy\s+\S+\s+Eh\s*
endPattern\s*integral\scutoff.*
repeat*
xml:basetblite.setup.xml

Input

repulsion energy          3.6782423375085E-01 Eh
dispersion energy         1.4390234148870E-05 Eh
interaction energy        0.0000000000000E+00 Eh
number of electrons       4.0000000000000E+01 e
integral cutoff           1.7347787504999E+01 bohr

Output text

xml
<comment class="example.output" id="tbliteSetup">
        <module cmlx:templateRef="tbliteSetup">
            <scalar dataType="xsd:double" dictRef="xtb:repulsionenergy" units="nonsi:hartree">3.6782423375085E-01</scalar>
            <scalar dataType="xsd:double" dictRef="xtb:dispersion" units="nonsi:hartree">1.4390234148870E-05</scalar>
            <scalar dataType="xsd:double" dictRef="xtb:interactionenergy" units="nonsi:hartree">0.0000000000000E+00</scalar>
            <scalar dataType="xsd:integer" dictRef="xtb:numberOfElectrons">40</scalar>
        </module>
    </comment>

Template definition

xml
<template id="repulsion" pattern="\s*repulsion\senergy\s.*" endPattern=".*" endPattern2="~">  <record id="repulsion">\s*repulsion\senergy&#123;E,xtb:repulsionenergy&#125;Eh\s*</record>  <transform process="addUnits" xpath=".//cml:scalar" value="nonsi:hartree" />
    </template>
<template id="dispersion" pattern="\s*dispersion\senergy\s.*" endPattern=".*" endPattern2="~">  <record id="dispersion">\s*dispersion\senergy&#123;E,xtb:dispersion&#125;Eh\s*</record>  <transform process="addUnits" xpath=".//cml:scalar" value="nonsi:hartree" />
    </template>
<template id="interaction" pattern="\s*interaction\senergy\s.*" endPattern=".*" endPattern2="~">  <record id="interaction">\s*interaction\senergy&#123;E,xtb:interactionenergy&#125;Eh\s*</record>  <transform process="addUnits" xpath=".//cml:scalar" value="nonsi:hartree" />
    </template>
<template id="electrons" pattern="\s*number\sof\selectrons\s.*" endPattern=".*" endPattern2="~">  <record id="electrons">\s*number\sof\selectrons&#123;E,xtb:numberOfElectrons&#125;e\s*</record>  <transform process="operateScalar" xpath=".//cml:scalar[@dictRef='xtb:numberOfElectrons']" args="operator=multiply operand=1 format=0" />  <transform process="addAttribute" xpath=".//cml:scalar[@dictRef='xtb:numberOfElectrons']" name="dataType" value="xsd:integer" />
    </template>
<transform process="pullup" xpath=".//cml:scalar" repeat="2" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:module[count(*)=0]" />