frequencies

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source QuantumEspresso log
id frequencies
name Frequencies
pattern \s**{10,}s*$s*freqs(.*
endPattern \s**{10,}
xml:base postprocessings/phonom.xml

Input.

**************************************************************************
    freq (    1) =      -3.022679 [THz] =    -100.825730 [cm-1]
    freq (    2) =      -1.252407 [THz] =     -41.775805 [cm-1]
    freq (    3) =       0.801352 [THz] =      26.730212 [cm-1]
    freq (    4) =       2.015948 [THz] =      67.244786 [cm-1]
    freq (    5) =       3.401824 [THz] =     113.472642 [cm-1]
    freq (    6) =     129.087361 [THz] =    4305.890869 [cm-1]
**************************************************************************

Output text.

<comment class="example.output" id="frequencies">
      <module cmlx:templateRef="frequencies">
         <array dataType="xsd:string" dictRef="cc:serial" size="6">1 2 3 4 5 6</array>
         <array dataType="xsd:double" dictRef="cc:frequency" size="6" units="nonsi:cm-1">-100.825730 -41.775805 26.730212 67.244786 113.472642 4305.890869</array>
      </module>
    </comment>

Template definition.

<record repeat="1" />
<record repeat="*" makeArray="true">\s*freq\s*\({X,cc:serial}\).*=\s*{F,cc:frequency}\[cm-1\]\s*</record>
<transform process="addUnits" xpath=".//cml:array[@dictRef='cc:frequency']" value="nonsi:cm-1" />
<transform process="pullup" xpath=".//cml:array" />
<transform process="delete" xpath=".//cml:list[count(*) = 0]" />
<transform process="delete" xpath=".//cml:list[count(*) = 0]" />