orbital.energies
Type |
Status |
---|---|
CML extraction template |
|
HTML5 representation |
Attribute |
Value |
---|---|
source |
ADF log |
id |
orbital.energies |
name |
Orbital Energies, all Irreps |
pattern |
\s+Orbital\sEnergies,\sall\sIrreps\s* |
endPattern |
(\s*\S+\s*){5}+\s*$\s* |
endOffset |
1 |
repeat |
* |
xml:base |
results/orbital.energies.xml |
Input
Orbital Energies, all Irreps
========================================
Irrep no. (spin) Occup E (au) E (eV)
---------------------------------------------------------------------------
F 1 14.00 -0.36757674632897E+00 -10.0023
S 1 2.00 -0.17807967614530E+00 -4.8458
D 1 1.00 -0.65673904079374E-01 -1.7871
P 1 0.00 -0.21381529425854E-01 -0.5818
S 2 0.00 0.26879232235995E-01 0.7314
D 2 0.00 0.59810837659445E-01 1.6275
S 3 0.00 0.41593031488421E+00 11.3180
D 3 0.00 0.55856291553914E+00 15.1993
F 2 0.00 0.12445144510448E+01 33.8650
F 3 0.00 0.10105604536582E+02 274.9875
S 4 0.00 0.28122880530536E+04 76526.2516
Output text
1<comment class="example.output" id="orbital.energies">
2 <module cmlx:lineCount="16" cmlx:templateRef="orbital.energies">
3 <list cmlx:lineCount="11" cmlx:templateRef="energies">
4 <array dataType="xsd:string" dictRef="cc:irrep" size="11">F S D P S D S D F F S</array>
5 <array dataType="xsd:integer" dictRef="cc:serial" size="11">1 1 1 1 2 2 3 3 2 3 4</array>
6 <array dataType="xsd:double" dictRef="cc:occup" size="11">14.0 2.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0</array>
7 <array dataType="xsd:double" dictRef="cc:energy" units="nonsi:electronvolt" size="11">-10.0023 -4.8458 -1.7871 -0.5818 0.7314 1.6275 11.318 15.1993 33.865 274.9875 76526.2516</array>
8 </list>
9 </module>
10 </comment>
Template definition
1<record repeat="5" />
2<record id="energies" repeat="*" makeArray="true">{A,cc:irrep}{I,cc:serial}{F,cc:occup}\s+\S+\s+{F,cc:energy}</record>
3<transform process="delete" xpath=".//cml:list[count(*)=0]" />
4<transform process="delete" xpath=".//cml:list[count(*)=0]" />
5<transform process="delete" xpath=".//cml:module[count(*)=0]" />
6<transform process="addUnits" xpath=".//cml:array[@dictRef='cc:energy']" value="nonsi:electronvolt" />