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dipole-d3e49763.rst

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dipole

Implementation level
Type Status
CML extraction template image1
HTML5 representation image2
Template attributes
Attribute Value
source VASP outcar
id dipole
name Dipole corrections
pattern \s*Dipole\scorrections.*
endPattern \s*
repeat *
xml:base incar/dipole.xml

Input

Dipole corrections
  LMONO  =      F    monopole corrections only (constant potential shift)
  LDIPOL =      T    correct potential (dipole corrections)
  IDIPOL =      3    1-x, 2-y, 3-z, 4-all directions 
  EPSILON=  1.0000000 bulk dielectric constant

Output text

<comment class="example.output" id="dipole">
        <module cmlx:templateRef="dipole">
            <module>
                <list cmlx:templateRef="missingID">
                    <scalar dataType="xsd:string" dictRef="v:ldipol">T</scalar>
                </list>
            </module>
            <module>
                <list cmlx:templateRef="missingID">
                    <scalar dataType="xsd:integer" dictRef="v:idipol">3</scalar>
                </list>
            </module>
        </module>
    </comment>

Template definition

<templateList>  <template pattern="\s*LDIPOL.*" endPattern=".*" endPattern2="~">    <record>\s*LDIPOL\s*={A,v:ldipol}.*</record> 
        </template>  <template pattern="\s*IDIPOL.*" endPattern=".*" endPattern2="~">    <record>\s*IDIPOL\s*={I,v:idipol}.*</record> 
        </template>
    </templateList>