orbital.line
Type |
Status |
---|---|
CML extraction template |
|
HTML5 representation |
Attribute |
Value |
---|---|
source |
Turbomole log |
id |
orbital.line |
pattern |
\s*irrep.* |
endPattern |
\s* |
endPattern2 |
~ |
endOffset |
0 |
repeat |
* |
xml:base |
orbital.line.xml |
Input
irrep 1a1' 2a1' 3a1' 4a1' 5a1'
eigenvalues H -256.02776 -29.97174 -10.18645 -3.38954 -0.88456
eV -6966.9251 -815.5790 -277.1896 -92.2348 -24.0702
occupation 2.0000 2.0000 2.0000 2.0000 2.0000
Output text
1<comment class="example.output" id="orbital.line">
2 <module cmlx:lineCount="5" cmlx:templateRef="orbital">
3 <array dataType="xsd:string" size="5" dictRef="cc:irrep">1a1' 2a1' 3a1' 4a1' 5a1'</array>
4 <array dataType="xsd:double" size="5" dictRef="t:eigen">-256.02776 -29.97174 -10.18645 -3.38954 -0.88456</array>
5 <array dataType="xsd:double" size="5" dictRef="t:orbitalenergy">-6966.9251 -815.579 -277.1896 -92.2348 -24.0702</array>
6 <array dataType="xsd:double" size="5" dictRef="cc:occupation">2.0000 2.0000 2.0000 2.0000 2.0000</array>
7 </module>
8
9
10 </comment>
Template definition
1<templateList> <template id="irrep" pattern="\s*irrep.*" endPattern=".*" endPattern2="~" endOffset="0"> <record id="irrep">\s*irrep{1_5A,cc:irrep}</record>
2 </template> <template id="eigenvalues" pattern="\s*eigenvalues.*" endPattern=".*" endPattern2="~" endOffset="0"> <record id="eigenvalues">\s*eigenvalues\sH{1_5F,t:eigen}</record>
3 </template> <template id="orbitalEnergy" pattern="\s*eV.*" endPattern=".*" endPattern2="~" endOffset="0"> <record id="orbitalEnergy">\s*eV{1_5F,t:orbitalenergy}</record>
4 </template> <template id="occupation" pattern="\s*occupation.*" endPattern=".*" endPattern2="~" endOffset="0"> <record id="occupation" makeArray="false">\s*occupation{1_5F,cc:occupation}</record>
5 </template> <transform process="addChild" xpath="." elementName="cml:scalar" dictRef="cc:occupation" value="0.0000" /> <transform process="addChild" xpath="." elementName="cml:scalar" dictRef="cc:occupation" value="0.0000" /> <transform process="addChild" xpath="." elementName="cml:scalar" dictRef="cc:occupation" value="0.0000" /> <transform process="addChild" xpath="." elementName="cml:scalar" dictRef="cc:occupation" value="0.0000" /> <transform process="addChild" xpath="." elementName="cml:scalar" dictRef="cc:occupation" value="0.0000" /> <transform process="delete" xpath=" ./cml:scalar[@dictRef='cc:occupation' and position() > ( ..//cml:array[@dictRef='cc:irrep']/@size - ..//cml:array[@dictRef='cc:occupation']/@size )]" /> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:occupation']" /> <transform process="addAttribute" xpath=".//cml:array[@dictRef='cc:occupation']" name="dataType" value="xsd:double" />
6
7 </templateList>