frequencies¶
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation | |
| 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
<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]" />