orbital.energies.spin
Type |
Status |
|---|---|
CML extraction template |
|
HTML5 representation |
|
Attribute |
Value |
|---|---|
source |
ADF log |
id |
orbital.energies.spin |
name |
Orbital Energies, all Irreps, both Spins |
pattern |
\s*Orbital\sEnergies,\sall\sIrreps,\sboth\sSpins.* |
endPattern |
(\s*\S+\s*){6}+\s*$\s* |
endOffset |
1 |
xml:base |
results/orbital.energies.spin.xml |
Input
Orbital Energies, all Irreps, both Spins
========================================
Irrep no. (spin) Occup E (au) E (eV)
---------------------------------------------------------------------------
A1 1 A 1.00 -0.22582773237906E+01 -61.4509
A1 1 B 1.00 -0.22573719983754E+01 -61.4262
A1 2 A 1.00 -0.22570204339745E+01 -61.4167
E1 1 A 2.00 -0.22569404938931E+01 -61.4145
B1 1 A 1.00 -0.22568531720016E+01 -61.4121
A1 2 B 1.00 -0.22545023241911E+01 -61.3481
E1 1 B 2.00 -0.22544195474171E+01 -61.3459
B1 1 B 1.00 -0.22543311267905E+01 -61.3435
A1 3 A 1.00 -0.22449540156644E+01 -61.0883
E1 2 A 2.00 -0.22448505218993E+01 -61.0855
B1 2 A 1.00 -0.22447507790849E+01 -61.0828
A1 3 B 1.00 -0.22434956855654E+01 -61.0486
E1 2 B 2.00 -0.22433919573608E+01 -61.0458
B1 2 B 1.00 -0.22432915835482E+01 -61.0431
A1 4 A 1.00 -0.18506457393491E+01 -50.3586
A1 4 B 1.00 -0.18240262262113E+01 -49.6343
A1 5 A 1.00 -0.96666238235279E+00 -26.3042
A1 5 B 1.00 -0.96558581954642E+00 -26.2749
E1 3 A 2.00 -0.96481295942134E+00 -26.2539
A1 6 A 1.00 -0.96396454175526E+00 -26.2308
E1 3 B 2.00 -0.96338280046639E+00 -26.2150
A1 6 B 1.00 -0.96316838952579E+00 -26.2091
B1 3 A 1.00 -0.96314194511333E+00 -26.2084
B1 3 B 1.00 -0.96178546307022E+00 -26.1715
B2 1 A 1.00 -0.95961662050769E+00 -26.1125
E1 4 A 2.00 -0.95847430509406E+00 -26.0814
E1 5 A 2.00 -0.95671105889877E+00 -26.0334
E1 4 B 2.00 -0.95653952754415E+00 -26.0288
B2 1 B 1.00 -0.95537764230143E+00 -25.9971
A1 7 A 1.00 -0.95530797618508E+00 -25.9953
B1 4 A 1.00 -0.95509474114084E+00 -25.9895
A2 1 A 1.00 -0.95434084293603E+00 -25.9689
E1 6 A 2.00 -0.95432039082340E+00 -25.9684
A1 8 A 1.00 -0.95375892219970E+00 -25.9531
A1 7 B 1.00 -0.95298842832558E+00 -25.9321
E1 5 B 2.00 -0.95253408842284E+00 -25.9198
E1 7 A 2.00 -0.95238175203252E+00 -25.9156
E1 6 B 2.00 -0.95154939090686E+00 -25.8930
A1 8 B 1.00 -0.95119174662343E+00 -25.8832
B1 4 B 1.00 -0.95091571806700E+00 -25.8757
B1 5 A 1.00 -0.95056499853468E+00 -25.8662
E1 7 B 2.00 -0.95052623066239E+00 -25.8651
A2 1 B 1.00 -0.95004854405211E+00 -25.8521
B1 5 B 1.00 -0.94977841763989E+00 -25.8448
B2 2 A 1.00 -0.94749674287500E+00 -25.7827
B2 2 B 1.00 -0.94506112488852E+00 -25.7164
E1 8 A 2.00 -0.94431376856528E+00 -25.6961
A1 9 A 1.00 -0.94271942345589E+00 -25.6527
E1 9 A 2.00 -0.94241573243398E+00 -25.6444
B1 6 A 1.00 -0.94215410693962E+00 -25.6373
E1 8 B 2.00 -0.94192247423352E+00 -25.6310
A2 2 A 1.00 -0.94176298452313E+00 -25.6267
Output text
1<comment class="example.output" id="orbital.energies.spin">
2 <module cmlx:lineCount="57" cmlx:templateRef="orbital.energies.spin">
3 <list cmlx:lineCount="52" cmlx:templateRef="energies">
4 <array dataType="xsd:string" dictRef="cc:irrep" size="52">A1 A1 A1 E1 B1 A1 E1 B1 A1 E1 B1 A1 E1 B1 A1 A1 A1 A1 E1 A1 E1 A1 B1 B1 B2 E1 E1 E1 B2 A1 B1 A2 E1 A1 A1 E1 E1 E1 A1 B1 B1 E1 A2 B1 B2 B2 E1 A1 E1 B1 E1 A2</array>
5 <array dataType="xsd:integer" dictRef="cc:serial" size="52">1 1 2 1 1 2 1 1 3 2 2 3 2 2 4 4 5 5 3 6 3 6 3 3 1 4 5 4 1 7 4 1 6 8 7 5 7 6 8 4 5 7 1 5 2 2 8 9 9 6 8 2</array>
6 <array dataType="xsd:string" dictRef="cc:spin" size="52">A B A A A B B B A A A B B B A B A B A A B B A B A A A B B A A A A A B B A B B B A B B B A B A A A A B A</array>
7 <array dataType="xsd:double" dictRef="cc:occup" size="52">1.0 1.0 1.0 2.0 1.0 1.0 2.0 1.0 1.0 2.0 1.0 1.0 2.0 1.0 1.0 1.0 1.0 1.0 2.0 1.0 2.0 1.0 1.0 1.0 1.0 2.0 2.0 2.0 1.0 1.0 1.0 1.0 2.0 1.0 1.0 2.0 2.0 2.0 1.0 1.0 1.0 2.0 1.0 1.0 1.0 1.0 2.0 1.0 2.0 1.0 2.0 1.0</array>
8 <array dataType="xsd:double" dictRef="cc:energy" size="52" units="nonsi:electronvolt">-61.4509 -61.4262 -61.4167 -61.4145 -61.4121 -61.3481 -61.3459 -61.3435 -61.0883 -61.0855 -61.0828 -61.0486 -61.0458 -61.0431 -50.3586 -49.6343 -26.3042 -26.2749 -26.2539 -26.2308 -26.215 -26.2091 -26.2084 -26.1715 -26.1125 -26.0814 -26.0334 -26.0288 -25.9971 -25.9953 -25.9895 -25.9689 -25.9684 -25.9531 -25.9321 -25.9198 -25.9156 -25.893 -25.8832 -25.8757 -25.8662 -25.8651 -25.8521 -25.8448 -25.7827 -25.7164 -25.6961 -25.6527 -25.6444 -25.6373 -25.631 -25.6267</array>
9 </list>
10 </module>
11 </comment>
Template definition
1<record repeat="5" />
2<record id="energies" makeArray="true" repeat="*">{A,cc:irrep}{I,cc:serial}{A,cc:spin}{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" />