orbital.energies

ADF log

Table 43. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

Total implementation


Table attributesTable. Template attributes

AttributeValue
source ADF log
idorbital.energies
nameOrbital Energies, all Irreps
pattern\s+Orbital\sEnergies,\sall\sIrreps\s*
endPattern(\s*\S+\s*){5}+\s*$\s*
endOffset1
repeat*
xml:baseorbital.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. 

<comment class="example.output" id="orbital.energies">
		<module cmlx:lineCount="16" cmlx:templateRef="orbital.energies">
          <list cmlx:lineCount="11" cmlx:templateRef="energies">
            <array dataType="xsd:string" dictRef="cc:irrep" size="11">F S D P S D S D F F S</array>
            <array dataType="xsd:integer" dictRef="cc:serial" size="11">1 1 1 1 2 2 3 3 2 3 4</array>
            <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>
            <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>
          </list>
        </module>
	</comment>