orbital.energies.spin

ADF log

Table 45. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

Total implementation


Table attributesTable. Template attributes

AttributeValue
source ADF log
idorbital.energies.spin
nameOrbital Energies, all Irreps, both Spins
pattern\s*Orbital\sEnergies,\sall\sIrreps,\sboth\sSpins.*
endPattern(\s*\S+\s*){6}+\s*$\s*
endOffset1
xml:baseorbital.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. 

<comment class="example.output" id="orbital.energies.spin">
		<module cmlx:lineCount="57" cmlx:templateRef="orbital.energies.spin">
			<list cmlx:lineCount="52" cmlx:templateRef="energies">
				<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>
				<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>
				<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>
				<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>
				<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>
			</list>
		</module>	
	</comment>