tbliteEnergies

Implementation level

Type	Status
CML extraction template
HTML5 representation

Template attributes

Attribute	Value
source	xTB log
id	tbliteEnergies
name	tblite SCF energies
pattern	\s*electronic\senergy\s.*$\s*total\senergy\s.*
endPattern	\s*
endOffset	1
repeat	*
xml:base	tblite.energies.xml

Input

electronic energy        -2.2439592046178E+01 Eh
total energy             -2.2071753422193E+01 Eh

Output text

<comment class="example.output" id="tbliteEnergies">
        <module cmlx:templateRef="tbliteEnergies">
            <scalar dataType="xsd:double" dictRef="xtb:electronicenergy" units="nonsi:hartree">-2.2439592046178E+01</scalar>
            <scalar dataType="xsd:double" dictRef="xtb:energy" units="nonsi:hartree">-2.2071753422193E+01</scalar>
        </module>
    </comment>

Template definition

<template id="electronicEnergy" pattern="\s*electronic\senergy\s.*" endPattern=".*" endPattern2="~">  <record id="electronicEnergy">\s*electronic\senergy&#123;E,xtb:electronicenergy&#125;Eh\s*</record>  <transform process="addUnits" xpath=".//cml:scalar" value="nonsi:hartree" />
    </template>
<template id="totalEnergy" pattern="\s*total\senergy\s.*" endPattern=".*" endPattern2="~">  <record id="totalEnergy">\s*total\senergy&#123;E,xtb:energy&#125;Eh\s*</record>  <transform process="addUnits" xpath=".//cml:scalar" value="nonsi:hartree" />
    </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]" />