orbital.specs

Table 613. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

Total implementation


Table attributesTable. Template attributes

AttributeValue
source MOLCAS log
idorbital.specs
nameOrbital specifications
pattern.*Orbital\sspecifications\s*:\s*
endPattern\s*\-\-\s*
endPattern2.*[0-9]+$\s*
endPattern3~
endOffset1
repeat*
xml:basemodules/orbital.specs.xml


Input. 

++    Orbital specifications:
      -----------------------
 
      Symmetry species               1
                                     a
      Frozen orbitals                0
      Occupied orbitals             16
      Secondary orbitals            28
      Deleted orbitals               0
      Total number of orbitals      44
      Number of basis functions     44
--
	
	

Input. 

     Orbital specifications :
      Symmetry species               1   2
                                     a   b
      Frozen orbitals                0   0
      Aufbau                        52
      Start temperature = 0.500
      End temperature   = 0.010
      Temperature Factor= 0.460
      Deleted orbitals               0   0
      Total number of orbitals      72  70
      Number of basis functions     72  70
      
	

Input. 

++       Orbital specifications:
      -----------------------

      Symmetry species                           1   2
                                                 a   b
      Frozen orbitals                            0   0
      Inactive orbitals                         27  24
      Active orbitals                            2   0
      RAS1 orbitals                              0   0
      RAS2 orbitals                              2   0
      RAS3 orbitals                              0   0
      Secondary orbitals                        91  92
      Deleted orbitals                           0   0
      Number of basis functions                120 116

--
	

Output text. 

<comment class="example.output" id="orbital.specs">
	     <module cmlx:templateRef="orbital.specs">
            <array dataType="xsd:integer" dictRef="m:symserial" size="1">1</array>
            <array dataType="xsd:string" dictRef="m:symlabel" size="1">a</array>
            <array dataType="xsd:integer" dictRef="m:frozenorb" size="1">0</array>
            <array dataType="xsd:integer" dictRef="m:occuporb" size="1">16</array>
            <array dataType="xsd:integer" dictRef="m:secondaryorb" size="1">28</array>
            <array dataType="xsd:integer" dictRef="m:deletedorb" size="1">0</array>
            <array dataType="xsd:integer" dictRef="m:orbno" size="1">44</array>
            <array dataType="xsd:integer" dictRef="m:basisno" size="1">44</array>
         </module>
	</comment>

Output text. 

<comment class="example.output" id="orbital.specs2">
		<module cmlx:templateRef="orbital.specs">
            <array dataType="xsd:integer" dictRef="m:symserial" size="2">1 2</array>
            <array dataType="xsd:string" dictRef="m:symlabel" size="2">a b</array>
            <array dataType="xsd:integer" dictRef="m:frozenorb" size="2">0 0</array>
            <module cmlx:templateRef="aufbau">
               <scalar dataType="xsd:double" dictRef="m:tempstart">0.500</scalar>
               <scalar dataType="xsd:double" dictRef="m:tempend">0.010</scalar>
               <scalar dataType="xsd:double" dictRef="m:tempfactor">0.460</scalar>
            </module>
            <array dataType="xsd:integer" dictRef="m:deletedorb" size="2">0 0</array>
            <array dataType="xsd:integer" dictRef="m:orbno" size="2">120 116</array>
            <array dataType="xsd:integer" dictRef="m:basisno" size="2">120 116</array>
         </module>
	</comment>

Output text. 

<comment class="example.output" id="orbital.specs3">
         <module cmlx:templateRef="orbital.specs">
            <array dataType="xsd:integer" dictRef="m:symserial" size="2">1 2</array>
            <array dataType="xsd:string" dictRef="m:symlabel" size="2">a b</array>
            <array dataType="xsd:integer" dictRef="m:frozenorb" size="2">0 0</array>
            <array dataType="xsd:integer" dictRef="m:inactiveorb" size="2">27 24</array>
            <array dataType="xsd:integer" dictRef="m:activeorb" size="2">2 0</array>
            <array dataType="xsd:integer" dictRef="m:ras1orb" size="2">0 0</array>
            <array dataType="xsd:integer" dictRef="m:ras2orb" size="2">2 0</array>
            <array dataType="xsd:integer" dictRef="m:ras3orv" size="2">0 0</array>
            <array dataType="xsd:integer" dictRef="m:secondaryorb" size="2">91 92</array>
            <array dataType="xsd:integer" dictRef="m:deletedorb" size="2">0 0</array>
            <array dataType="xsd:integer" dictRef="m:basisno" size="2">120 116</array>
         </module>	
	</comment>