wave.specs

Table 601. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

Total implementation


Table attributesTable. Template attributes

AttributeValue
source MOLCAS log
idwave.specs
nameWave function specifications
pattern.*Wave\sfunction\sspecifications:.*
endPattern\s*\-\-\s*
endPattern2\s*$((?!Number).)*
endPattern3~
repeat*
xml:basemodules/wave.specs.xml


Input. 

	
++       Wave function specifications:
      Wave function specifications:
      -----------------------------

      Number of closed shell electrons          14
      Number of electrons in active shells       4
      Max number of holes in RAS1 space          0
      Max nr of electrons in RAS3 space          0
      Number of inactive orbitals                7
      Number of active orbitals                  4
      Number of secondary orbitals             105
      Spin quantum number                      0.0
      State symmetry                             1

--
	

Output text. 

<comment class="example.output" id="wave.specs">
         <module cmlx:templateRef="wave.specs">
            <scalar dataType="xsd:integer" dictRef="m:closedelec">14</scalar>
            <scalar dataType="xsd:integer" dictRef="m:activeelec">4</scalar>
            <scalar dataType="xsd:integer" dictRef="m:ras1holes">0</scalar>
            <scalar dataType="xsd:integer" dictRef="m:ras3holes">0</scalar>
            <scalar dataType="xsd:integer" dictRef="m:inactiveorbitals">7</scalar>
            <scalar dataType="xsd:integer" dictRef="m:activeorbitals">4</scalar>
            <scalar dataType="xsd:integer" dictRef="m:secondaryorbitals">105</scalar>
            <scalar dataType="xsd:double" dictRef="m:spinquantumnum">0.0</scalar>
            <scalar dataType="xsd:integer" dictRef="m:statesymm">1</scalar>
         </module>	
	</comment>