ioChem-BD

Appearance

qespresso.phonon.input ​

Implementation level ​

TypeStatus
CML extraction template
HTML5 representation

Template attributes ​

AttributeValue
sourceQuantumEspresso phonon input
idqespresso.phonon.input
nameQuantumEspresso phonon input
xml:basetopTemplate.xml

Input ​

&INPUT
flfrc  =  "ph.fc"
asr  =  "crystal"
q_in_band_form  =  .true.
/
12
0 0 0 20 !G
0.5 0.0 0.5 20 !X
0.5 0.25 0.75 20 !W
0.375 0.375 0.75 20 !K
0 0 0 20 !G
0.5 0.5 0.5 20 !L
0.625 0.25 0.625 20 !U
0.5 0.25 0.75 20 !W
0.5 0.5 0.5 20 !L
0.375 0.375 0.75 0 !K
0.625 0.25 0.625 20 !U
0.5 0.0 0.5 0 !X

Output text ​

xml
<comment class="example.output" id="qespresso.phonon.input">
        <module id="qespresso.phonon.input">      
          <list cmlx:templateRef="INPUT">
            <list>
               <scalar dataType="xsd:string" dictRef="cc:parameter">flfrc</scalar>
               <scalar dataType="xsd:string" dictRef="cc:value">"ph.fc"</scalar>
            </list>
            <list>
               <scalar dataType="xsd:string" dictRef="cc:parameter">asr</scalar>
               <scalar dataType="xsd:string" dictRef="cc:value">"crystal"</scalar>
            </list>
            <list>
               <scalar dataType="xsd:string" dictRef="cc:parameter">q_in_band_form</scalar>
               <scalar dataType="xsd:string" dictRef="cc:value">true</scalar>
            </list>
           </list>
           <list cmlx:templateRef="kpoints_info">
            <array dataType="xsd:double" dictRef="qex:kpointlist" size="36">0 0 0 0.5 0.0 0.5 0.5 0.25 0.75 0.375 0.375 0.75 0 0 0 0.5 0.5 0.5 0.625 0.25 0.625 0.5 0.25 0.75 0.5 0.5 0.5 0.375 0.375 0.75 0.625 0.25 0.625 0.5 0.0 0.5</array>
            <array dataType="xsd:integer" dictRef="qex:weight" size="12">20 20 20 20 20 20 20 20 20 0 20 0</array>
            <array dataType="xsd:string" dictRef="qex:path" size="12">!G !X !W !K !G !L !U !W !L !K !U !X</array>
           </list>
        </module> 
</comment>

Template definition ​

xml
<templateList>  <template pattern="\s*\u0026\S+.*" endPattern="\s*\u002F\s*" endPattern2="\s*\u0026\S+.*" endPattern3="~" endOffset="0" repeat="*">    <record>\s*\u0026&#123;X,x:section&#125;</record>    <record repeat="*">\s*!\s*</record>    <record id="section" repeat="*">&#123;X,cc:parameter&#125;=\s*['\.]?&#123;X,cc:value&#125;['\.]?\s*,?\s*</record>    <transform process="addAttribute" xpath=".//cml:list[@cmlx:templateRef='section']" name="cmlx:templateRef" value="$string(preceding-sibling::cml:list/cml:scalar[@dictRef='x:section']/text())" />
        </template>  <template pattern="\s*(?i)K_POINTS.*(gamma|tpiba|crystal).*" endPattern="\s*" endPattern2="~">    <record id="KPOINTS">\s*K_POINTS\s*&#123;A,qex:meshScheme&#125;.*</record>    <record />    <templateList>      <template pattern="\s*(\S+\s+)&#123;3&#125;(\d+)\s*" endPattern="\s*" endPattern2="~">        <record id="kpoints_info" repeat="*" makeArray="true">&#123;3F,qex:kpointlist&#125;&#123;I,qex:weight&#125;</record>        <transform process="pullup" xpath=".//cml:array" repeat="2" />                                     
                </template>      <template pattern="\s*(\S+\s+)&#123;3&#125;(\d+)\s+\S+.*" endPattern="\s*" endPattern2="~">        <record id="kpoints_info" repeat="*" makeArray="true">&#123;3F,qex:kpointlist&#125;&#123;I,qex:weight&#125;&#123;A,qex:path&#125;</record>        <transform process="pullup" xpath=".//cml:array" repeat="2" />                                      
                </template>
            </templateList>    <transform process="moveRelative" xpath=".//cml:array" to="preceding::cml:scalar[@dictRef='qex:meshScheme']/parent::cml:list" />
        </template>  <template pattern="\s*(?i)K_POINTS\s*automatic.*" endPattern=".*" endPattern2="~" endOffset="1">    <record id="KPOINTS">\s*K_POINTS&#123;X,qex:meshScheme&#125;</record>    <record id="kpoints_info">&#123;3I,qex:subdivisionN&#125;&#123;3F,qex:shiftS&#125;.*</record>    <transform process="moveRelative" xpath=".//cml:array" to="preceding::cml:scalar[@dictRef='qex:meshScheme']/parent::cml:list" />    <transform process="addAttribute" xpath="./cml:list[child::cml:list]" name="cmlx:templateRef" value="KPOINTS" />    <transform process="delete" xpath=".//cml:list[count(*)=0]" />    <transform process="delete" xpath=".//cml:list[count(*)=0]" />                   
        </template>  <template pattern="\s*\d+\s*$\s*(\S+\s+)&#123;3&#125;(\d+)\s+\S+.*" endPattern="\s*" endPattern2="~">    <record />    <record id="kpoints_info" repeat="*" makeArray="true">&#123;3F,qex:kpointlist&#125;&#123;I,qex:weight&#125;&#123;A,qex:path&#125;</record>
        </template>  <transform process="delete" xpath=".//cml:list[@cmlx:templateRef='missingID']" />  <transform process="pullup" xpath="./cml:module/cml:list" />  <transform process="delete" xpath="./cml:module" />  <transform process="delete" xpath=".//cml:list[count(*)= 0]" />  <transform process="delete" xpath="//cml:list/text()" />  <transform process="delete" xpath="//cml:list/text()" />  <transform process="delete" xpath="//cml:module/text()" />      
    </templateList>