restricted.orbitals¶
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation |  |
| Attribute | Value |
|---|---|
| source | Turbomole log |
| id | restricted.orbitals |
| name | Molecular orbitals (restricted) |
| pattern | \s*orbitals.*scfmo\s*will\sbe\swritten\sto\sfile.* |
| endPattern | ~ |
| endOffset | 0 |
| xml:base | molecularorbitals/restricted.orbitals.xml |
Input
orbitals $scfmo will be written to file mos
irrep 18ag 19ag 20ag 21ag 22ag
eigenvalues H -0.59748 -0.57961 -0.54752 -0.54279 -0.45030
eV -16.2584 -15.7721 -14.8988 -14.7703 -12.2535
occupation 2.0000 2.0000 2.0000 2.0000 2.0000
irrep 23ag 24ag 25ag 26ag 27ag
eigenvalues H -0.24507 -0.23232 -0.17908 -0.13662 -0.11917
eV -6.6687 -6.3217 -4.8729 -3.7178 -3.2427
irrep 34eg 35eg 36eg 37eg 38eg
eigenvalues H -0.55232 -0.53899 -0.53899 -0.45926 -0.45926
eV -15.0295 -14.6668 -14.6668 -12.4972 -12.4972
occupation 2.0000 2.0000 2.0000 2.0000 2.0000
irrep 39eg 40eg 41eg 42eg 43eg
eigenvalues H -0.25774 -0.25774 -0.23812 -0.23812 -0.22318
eV -7.0135 -7.0135 -6.4796 -6.4796 -6.0732
irrep 16au 17au 18au 19au 20au
eigenvalues H -0.63839 -0.57973 -0.56239 -0.55584 -0.53607
eV -17.3717 -15.7755 -15.3037 -15.1253 -14.5873
occupation 2.0000 2.0000 2.0000 2.0000 2.0000
irrep 21au 22au 23au 24au 25au
eigenvalues H -0.25094 -0.24229 -0.16523 -0.13696 -0.11172
eV -6.8284 -6.5931 -4.4961 -3.7270 -3.0402
irrep 36eu 37eu 38eu 39eu 40eu
eigenvalues H -0.56814 -0.54779 -0.54779 -0.53708 -0.53708
eV -15.4599 -14.9063 -14.9063 -14.6149 -14.6149
occupation 2.0000 2.0000 2.0000 2.0000 2.0000
irrep 41eu 42eu 43eu 44eu 45eu
eigenvalues H -0.25132 -0.25132 -0.23207 -0.23207 -0.16750
eV -6.8388 -6.8388 -6.3150 -6.3150 -4.5579
Warning
Current template has input comments defined but it’s output is missing, please notify software developers.
Template definition
<record repeat="2" />
<templateList> <xi:include href="orbital.line.xml" />
</templateList>
<transform process="joinArrays" xpath="." from=".//cml:array[@dictRef='cc:irrep']" />
<transform process="joinArrays" xpath="." from=".//cml:array[@dictRef='t:eigen']" />
<transform process="joinArrays" xpath="." from=".//cml:array[@dictRef='t:orbitalenergy']" />
<transform process="joinArrays" xpath="." from=".//cml:array[@dictRef='cc:occupation']" />
<transform process="pullup" xpath=".//cml:array" repeat="3" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:module[count(*)=0]" />
<transform process="addUnits" xpath=".//cml:array[@dictRef='t:orbitalenergy']" value="nonsi:electronvolt" />
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
<comment class="example.output" id="orbital.line">
<module cmlx:lineCount="5" cmlx:templateRef="orbital">
<array dataType="xsd:string" size="5" dictRef="cc:irrep">1a1' 2a1' 3a1' 4a1' 5a1'</array>
<array dataType="xsd:double" size="5" dictRef="t:eigen">-256.02776 -29.97174 -10.18645 -3.38954 -0.88456</array>
<array dataType="xsd:double" size="5" dictRef="t:orbitalenergy">-6966.9251 -815.579 -277.1896 -92.2348 -24.0702</array>
<array dataType="xsd:double" size="5" dictRef="cc:occupation">2.0000 2.0000 2.0000 2.0000 2.0000</array>
</module>
</comment>
Template definition
<templateList> <template id="irrep" pattern="\s*irrep.*" endPattern=".*" endPattern2="~" endOffset="0"> <record id="irrep">\s*irrep{1_5A,cc:irrep}</record>
</template> <template id="eigenvalues" pattern="\s*eigenvalues.*" endPattern=".*" endPattern2="~" endOffset="0"> <record id="eigenvalues">\s*eigenvalues\sH{1_5F,t:eigen}</record>
</template> <template id="orbitalEnergy" pattern="\s*eV.*" endPattern=".*" endPattern2="~" endOffset="0"> <record id="orbitalEnergy">\s*eV{1_5F,t:orbitalenergy}</record>
</template> <template id="occupation" pattern="\s*occupation.*" endPattern=".*" endPattern2="~" endOffset="0"> <record id="occupation" makeArray="false">\s*occupation{1_5F,cc:occupation}</record>
</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" />
</templateList>