pseudopotential

Implementation level

Type	Status
CML extraction template
HTML5 representation

Template attributes

Attribute	Value
source	QuantumEspresso log
id	pseudopotential
name	Pseudopotential section
pattern	\s*PseudoPot.*for.*read\sfrom\sfile:.*
endPattern	\s*
endOffset	0
repeat	*
xml:base	initialization/pseudopotential.xml

Input

     PseudoPot. # 1 for Fe read from file:
     /home/hnguyen/espresso_pseudo/Fe.pbe-sp-van_ak.UPF
     MD5 check sum: 874d5528bf087cea5d785f7b6a7bf583
     Pseudo is Ultrasoft, Zval = 16.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  861 points,  6 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
                l(6) =   2
     Q(r) pseudized with  8 coefficients,  rinner =    1.500   1.500   1.500
                                                       1.500   1.500

Output text

<comment class="example.output" id="pseudopotential">
        <module cmlx:templateRef="pseudopotential">
            <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
            <scalar dataType="xsd:string" dictRef="cc:elementType">Fe</scalar>
            <scalar dataType="xsd:string" dictRef="qex:pseudofile">Fe.pbe-sp-van_ak.UPF</scalar>
            <scalar dataType="xsd:string" dictRef="qex:md5sum">874d5528bf087cea5d785f7b6a7bf583</scalar>
            <scalar dataType="xsd:string" dictRef="qex:pseudopotential">Ultrasoft</scalar>
            <scalar dataType="xsd:double" dictRef="qex:zval">16.0</scalar>
            <scalar dataType="xsd:integer" dictRef="qex:gridpoints">861</scalar>
            <scalar dataType="xsd:integer" dictRef="qex:betafunctions">6</scalar>
            <list cmlx:templateRef="lvalue">
               <array dataType="xsd:integer" dictRef="cc:serial" size="6">1 2 3 4 5 6</array>
               <array dataType="xsd:integer" dictRef="cc:value" size="6">0 0 1 1 2 2</array>
            </list>
            <scalar dataType="xsd:integer" dictRef="qex:qrcoeffs">8</scalar>
            <array dataType="xsd:double" dictRef="qex:rinner" size="5">1.500 1.500 1.500 1.500 1.500</array>
         </module>
    </comment>

Template definition

<record>\s*PseudoPot\.\s*\#&#123;I, cc:serial&#125;for&#123;A,cc:elementType&#125;read\s*from\s*file:.*</record>
<record>.*/&#123;A,qex:pseudofile&#125;</record>
<record>\s*MD5\scheck\ssum:&#123;X,qex:md5sum&#125;</record>
<record>\s*Pseudo\sis&#123;X,qex:pseudopotential&#125;,\s*Zval\s=&#123;F,qex:zval&#125;</record>
<record repeat="1" />
<record>\s*Using\sradial\sgrid\sof&#123;I,qex:gridpoints&#125;points,\s*&#123;I,qex:betafunctions&#125;beta\sfunctions\swith:.*</record>
<record id="lvalue" repeat="*" makeArray="true">\s*l\(&#123;I,cc:serial&#125;\)\s*=&#123;I, cc:value&#125;</record>
<record>\s*Q\(r\)\spseudized\swith&#123;I,qex:qrcoeffs&#125;coefficients,\s*rinner\s=&#123;1_5F,qex:rinner&#125;</record>
<record repeat="*">&#123;1_8F,qex:rinner&#125;</record>
<transform process="joinArrays" xpath=".//cml:array[@dictRef='qex:rinner']" />
<transform process="pullup" xpath=".//cml:*[parent::cml:list[not(@cmlx:templateRef='lvalue')]]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />