summary

Implementation level

Type	Status
CML extraction template
HTML5 representation

Template attributes

Attribute	Value
source	xTB log
id	summary
name	Summary section
pattern	\s*:{10,}\s*$\s+::\s*SUMMARY.*
endPattern	\s*
repeat	*
xml:base	summary.xml

Input

         :::::::::::::::::::::::::::::::::::::::::::::::::::::
         ::                     SUMMARY                     ::
         :::::::::::::::::::::::::::::::::::::::::::::::::::::
         :: total energy              -5.070201851499 Eh    ::
         :: gradient norm              0.039513063422 Eh/a0 ::
         :: HOMO-LUMO gap             13.764652174710 eV    ::
         ::.................................................::
         :: SCC energy                -5.101200197003 Eh    ::
         :: -> isotropic ES            0.031567762587 Eh    ::
         :: -> anisotropic ES          0.000310636713 Eh    ::
         :: -> anisotropic XC         -0.000805877326 Eh    ::
         :: -> dispersion             -0.000141152624 Eh    ::
         :: repulsion energy           0.030998345505 Eh    ::
         :: add. restraining           0.000000000000 Eh    ::
         :: total charge              -0.000000000000 e     ::
         :::::::::::::::::::::::::::::::::::::::::::::::::::::

Output text

<comment class="example.output" id="summary">
        <module cmlx:templateRef="summary">        
            <scalar dataType="xsd:double" dictRef="xtb:energy" units="nonsi:hartree">-5.070201851499</scalar>
            <scalar dataType="xsd:double" dictRef="xtb:gradientnorm" units="nonsi2:hartree.bohr-1">0.039513063422</scalar>
            <scalar dataType="xsd:double" dictRef="xtb:homolumogap" units="nonsi:electronvolt">13.764652174710</scalar>
            <scalar dataType="xsd:double" dictRef="xtb:sccenergy" units="nonsi:hartree">-5.101200197003</scalar>
            <scalar dataType="xsd:double" dictRef="xtb:isotropices" units="nonsi:hartree">0.031567762587</scalar>
            <scalar dataType="xsd:double" dictRef="xtb:anisotropices" units="nonsi:hartree">0.000310636713</scalar>
            <scalar dataType="xsd:double" dictRef="xtb:anisotropicxc" units="nonsi:hartree">-0.000805877326</scalar>
            <scalar dataType="xsd:double" dictRef="xtb:dispersion" units="nonsi:hartree">-0.000141152624</scalar>
            <scalar dataType="xsd:double" dictRef="xtb:repulsionenergy" units="nonsi:hartree">0.030998345505</scalar>
            <scalar dataType="xsd:double" dictRef="xtb:additionalrestraining" units="nonsi:hartree">0.000000000000</scalar>
            <scalar dataType="xsd:double" dictRef="cc:charge">-0.000000000000</scalar>                
        </module>
    </comment>

Template definition

<template id="totalEnergy" pattern="\s*::\s*total\senergy\s*.*" endPattern=".*">  <record>\s*::\s*total\senergy\s*&#123;F,xtb:energy&#125;.*</record>  <transform process="addUnits" xpath=".//cml:scalar" value="nonsi:hartree" />
    </template>
<template id="gradientNorm" pattern="\s*::\s*gradient\snorm\s*.*" endPattern=".*">  <record>\s*::\s*gradient\snorm\s*&#123;F,xtb:gradientnorm&#125;.*</record>  <transform process="addUnits" xpath=".//cml:scalar" value="nonsi2:hartree.bohr-1" />
    </template>
<template id="homolumo" pattern="\s*::\s*HOMO-LUMO\sgap\s*.*" endPattern=".*">  <record>\s*::\s*HOMO-LUMO\sgap&#123;F,xtb:homolumogap&#125;.*</record>  <transform process="addUnits" xpath=".//cml:scalar" value="nonsi:electronvolt" />
    </template>
<template id="sccEnergy" pattern="\s*::\s*SCC\senergy\s*.*" endPattern=".*">  <record>\s*::\s*SCC\senergy\s*&#123;F,xtb:sccenergy&#125;.*</record>  <transform process="addUnits" xpath=".//cml:scalar" value="nonsi:hartree" />
    </template>
<template id="isotropicES" pattern="\s*::\s*.*\s*isotropic\sES\s*.*" endPattern=".*">  <record>\s*::\s*.*\s*isotropic\sES\s*&#123;F,xtb:isotropices&#125;.*</record>  <transform process="addUnits" xpath=".//cml:scalar" value="nonsi:hartree" />
    </template>
<template id="anisotropicES" pattern="\s*::\s*.*\s*anisotropic ES\s*.*" endPattern=".*">  <record>\s*::\s*.*\s*anisotropic\sES\s*&#123;F,xtb:anisotropices&#125;.*</record>  <transform process="addUnits" xpath=".//cml:scalar" value="nonsi:hartree" />
    </template>
<template id="anisotropicXC" pattern="\s*::\s*.*\s*anisotropic XC\s*.*" endPattern=".*">  <record>\s*::\s*.*\s*anisotropic\sXC\s*&#123;F,xtb:anisotropicxc&#125;.*</record>  <transform process="addUnits" xpath=".//cml:scalar" value="nonsi:hartree" />
    </template>
<template id="dispersion" pattern="\s*::\s*.*\s*dispersion\s*.*" endPattern=".*">  <record>\s*::\s*.*\s*dispersion\s*&#123;F,xtb:dispersion&#125;.*</record>  <transform process="addUnits" xpath=".//cml:scalar" value="nonsi:hartree" />
    </template>
<template id="repulsion" pattern="\s*::\s*repulsion\senergy\s*.*" endPattern=".*">  <record>\s*::\s*repulsion\senergy\s*&#123;F,xtb:repulsionenergy&#125;.*</record>  <transform process="addUnits" xpath=".//cml:scalar" value="nonsi:hartree" />
    </template>
<template id="additionalRestraining" pattern="\s*::\s*add\.\s*restraining\s*.*" endPattern=".*">  <record>\s*::\s*add\.\s*restraining\s*&#123;F,xtb:additionalrestraining&#125;.*</record>  <transform process="addUnits" xpath=".//cml:scalar" value="nonsi:hartree" />
    </template>
<template id="totalCharge" pattern="\s*::\s*total\scharge\s*.*" endPattern=".*">  <record>\s*::\s*total\scharge\s*&#123;F,cc:charge&#125;.*</record>       
    </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]" />