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ldau ​

Implementation level ​

TypeStatus
CML extraction template
HTML5 representation

Template attributes ​

AttributeValue
sourceQuantumEspresso log
idldau
nameLDA+U calculation
pattern^\s+Simplified\sLDA\+U\scalculation.*
endPattern\s*
endOffset1
xml:baseldau.xml

Input ​

     Simplified LDA+U calculation (l_max = 2) with parameters (eV):
     atomic species    L          U    alpha       J0     beta
        Fe1            2     4.2000   0.0000   0.0000   0.0000
        Fe2            2     4.2000   0.0000   0.0000   0.0000

Output text ​

xml
<comment class="example.output" id="ldau">
      <module cmlx:templateRef="ldau">
         <list cmlx:templateRef="ldau">
            <array dataType="xsd:string" dictRef="qex:specie" size="2">Fe1 Fe2</array>
            <array dataType="xsd:integer" dictRef="qex:l" size="2">2 2</array>
            <array dataType="xsd:double" dictRef="qex:u" size="2">4.2000 4.2000</array>
            <array dataType="xsd:double" dictRef="qex:alpha" size="2">0.0000 0.0000</array>
            <array dataType="xsd:double" dictRef="qex:j0" size="2">0.0000 0.0000</array>
            <array dataType="xsd:double" dictRef="qex:beta" size="2">0.0000 0.0000</array>
         </list>
      </module>   
    </comment>

Template definition ​

xml
<record repeat="2" />
<record id="ldau" repeat="*" makeArray="true">&#123;A,qex:specie&#125;&#123;I,qex:l&#125;&#123;F,qex:u&#125;&#123;F,qex:alpha&#125;&#123;F,qex:j0&#125;&#123;F,qex:beta&#125;</record>
<transform process="delete" xpath=".//cml:list[count(*) = 0]" />
<transform process="delete" xpath=".//cml:list[count(*) = 0]" />