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exchange.correlation ​

Implementation level ​

TypeStatus
CML extraction template
HTML5 representation

Template attributes ​

AttributeValue
sourceVASP outcar
idexchange.correlation
nameExchange correlation treatment
pattern\s*Exchange\scorrelation\streatment:\s*
endPattern\s*
xml:baseincar/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 ​

xml
<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 ​

xml
<templateList>  <template pattern="\s+GGA\s+.*" endPattern=".*" endPattern2="~">    <record>\s+GGA\s+.*=&#123;A,v:gga&#125;.*</record> 
        </template>  <template id="LHFCALC" pattern="\s+LHFCALC\s+.*" endPattern=".*" endPattern2="~">    <record>\s+LHFCALC\s+.*=&#123;B,v:lhfcalc&#125;.*</record> 
        </template>  <template id="HFSCREEN" pattern="\s+HFSCREEN\s*.*" endPattern=".*" endPattern2="~">    <record>\s+HFSCREEN\s*.*=&#123;E,v:hfscreen&#125;.*</record> 
        </template>  <template id="AEXX" pattern="\s+AEXX\s*.*" endPattern=".*" endPattern2="~">    <record>\s+AEXX\s*.*=&#123;E,v:aexx&#125;.*</record> 
        </template>  <template id="AGGAX" pattern="\s+AGGAX\s*.*" endPattern=".*" endPattern2="~">    <record>\s+AGGAX\s*.*=&#123;E,v:aggax&#125;.*</record> 
        </template>  <template id="ALDAC" pattern="\s+ALDAC\s*.*" endPattern=".*" endPattern2="~">    <record>\s+AGGAX\s*.*=&#123;E,v:aldac&#125;.*</record> 
        </template>  <template id="parameter" pattern=".*=.*" endPattern=".*" endPattern2="~" repeat="*">    <record>\s+&#123;A,x:parameter&#125;=&#123;A,x:value&#125;&#123;X,x:description&#125;</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>