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

 1<comment class="example.output" id="dipole">
 2        <module cmlx:templateRef="dipole">
 3            <module>
 4                <list cmlx:templateRef="missingID">
 5                    <scalar dataType="xsd:string" dictRef="v:ldipol">T</scalar>
 6                </list>
 7            </module>
 8            <module>
 9                <list cmlx:templateRef="missingID">
10                    <scalar dataType="xsd:integer" dictRef="v:idipol">3</scalar>
11                </list>
12            </module>
13        </module>
14    </comment>

Template definition

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