frequencies

Implementation level

Type

Status

CML extraction template

image1

HTML5 representation

image2
Template attributes

Attribute

Value

source

QuantumEspresso log

id

frequencies

name

Frequencies

pattern

\s*\*{10,}\s*$\s*freq\s\(.*

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

1<comment class="example.output" id="frequencies">
2      <module cmlx:templateRef="frequencies">
3         <array dataType="xsd:string" dictRef="cc:serial" size="6">1 2 3 4 5 6</array>
4         <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>
5      </module>
6    </comment>

Template definition

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