exchange.correlation

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source VASP outcar
id exchange.correlation
name Exchange correlation treatment
pattern \s*Exch angescorrelationstreatment:s*
endPattern \s*
xml:base incar/exchange.correlation.xml

Input.

Exchange correlation treatment:
  GGA     =    PE    GGA type
  LEXCH   =     8    internal setting for exchange type
  VOSKOWN=      0    Vosko Wilk Nusair interpolation
  LHFCALC =     F    Hartree Fock is set to
  LHFONE  =     F    Hartree Fock one center treatment
  AEXX    =    0.0000 exact exchange contribution

Output text.

<comment class="example.output" id="exchange.correlation">
        <module cmlx:templateRef="exchange.correlation">
            <module>
               <list cmlx:templateRef="missingID">
                  <scalar dataType="xsd:string" dictRef="v:gga">PE</scalar>
               </list>
            </module>
            <module cmlx:templateRef="parameter">
               <list cmlx:templateRef="missingID">
                  <list>
                     <scalar dataType="xsd:string" dictRef="v:lexch">8</scalar>
                  </list>
               </list>
            </module>
            <module cmlx:templateRef="parameter">
               <list cmlx:templateRef="missingID">
                  <list>
                     <scalar dataType="xsd:string" dictRef="v:voskown">0</scalar>
                  </list>
               </list>
            </module>
            <module cmlx:templateRef="LHFCALC">
               <list cmlx:templateRef="missingID">
                  <scalar dataType="xsd:boolean" dictRef="v:lhfcalc">false</scalar>
               </list>
            </module>
            <module cmlx:templateRef="parameter">
               <list cmlx:templateRef="missingID">
                  <list>
                     <scalar dataType="xsd:string" dictRef="v:lhfone">F</scalar>
                  </list>
               </list>
            </module>
            <module cmlx:templateRef="AEXX">
               <list cmlx:templateRef="missingID">
                  <scalar dataType="xsd:double" dictRef="v:aexx">0.0000</scalar>
               </list>
            </module>
         </module>
    </comment>

Template definition.

<templateList>  <template pattern="\s+GGA\s+.*" endPattern=".*" endPattern2="~">    <record>\s+GGA\s+.*={A,v:gga}.*</record>
        </template>  <template id="LHFCALC" pattern="\s+LHFCALC\s+.*" endPattern=".*" endPattern2="~">    <record>\s+LHFCALC\s+.*={B,v:lhfcalc}.*</record>
        </template>  <template id="HFSCREEN" pattern="\s+HFSCREEN\s*.*" endPattern=".*" endPattern2="~">    <record>\s+HFSCREEN\s*.*={E,v:hfscreen}.*</record>
        </template>  <template id="AEXX" pattern="\s+AEXX\s*.*" endPattern=".*" endPattern2="~">    <record>\s+AEXX\s*.*={E,v:aexx}.*</record>
        </template>  <template id="AGGAX" pattern="\s+AGGAX\s*.*" endPattern=".*" endPattern2="~">    <record>\s+AGGAX\s*.*={E,v:aggax}.*</record>
        </template>  <template id="ALDAC" pattern="\s+ALDAC\s*.*" endPattern=".*" endPattern2="~">    <record>\s+AGGAX\s*.*={E,v:aldac}.*</record>
        </template>  <template id="parameter" pattern=".*=.*" endPattern=".*" endPattern2="~" repeat="*">    <record>\s+{A,x:parameter}={A,x:value}{X,x:description}</record>    <transform process="addAttribute" xpath=".//cml:scalar[@dictRef='x:value']" name="dictRef" value="$string(concat('v:' , lower-case(preceding-sibling::cml:scalar[@dictRef='x:parameter']/text())))" />    <transform process="delete" xpath=".//cml:scalar[@dictRef='x:description']" />    <transform process="delete" xpath=".//cml:scalar[@dictRef='x:parameter']" />
        </template>
    </templateList>