pseudopotential

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source QuantumEspresso log
id pseudopotential
name Pseudopotential section
pattern \s*Pse udoPot.*for.*readsfromsfile:.*
endPattern \s*
endOffset 0
repeat *
xml:base i nitialization/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*\#{I, cc:serial}for{A,cc:elementType}read\s*from\s*file:.*</record>
<record>.*/{A,qex:pseudofile}</record>
<record>\s*MD5\scheck\ssum:{X,qex:md5sum}</record>
<record>\s*Pseudo\sis{X,qex:pseudopotential},\s*Zval\s={F,qex:zval}</record>
<record repeat="1" />
<record>\s*Using\sradial\sgrid\sof{I,qex:gridpoints}points,\s*{I,qex:betafunctions}beta\sfunctions\swith:.*</record>
<record id="lvalue" repeat="*" makeArray="true">\s*l\({I,cc:serial}\)\s*={I, cc:value}</record>
<record>\s*Q\(r\)\spseudized\swith{I,qex:qrcoeffs}coefficients,\s*rinner\s={1_5F,qex:rinner}</record>
<record repeat="*">{1_8F,qex:rinner}</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]" />