restrictedorbitals

Implementation level

Type	Status
CML extraction template
HTML5 representation

Template attributes

Attribute	Value
source	Turbomole control file
id	restrictedorbitals
name	Restricted orbitals sections
pattern	\s*\u0024closed\sshell.*
endPattern	\s*\u0024.*
endPattern2	~
xml:base	orbitals/restricted.xml

Input

 $closed shells
 a1      1-57                                   ( 2 )
 a2      1-32                                   ( 2 )
 e       1-84                                   ( 2 )
 $scfiterlimit       40     

Output text

<comment class="example.output" id="restrictedorbitals">
       <module cmlx:templateRef="restrictedorbitals">
         <array dataType="xsd:string" dictRef="t:label" size="3">a1 a2 e</array>
         <array dataType="xsd:string" dictRef="t:mosrange" size="3">1-57 1-32 1-84</array>
      </module>
    </comment>

Template definition

<record repeat="1" />
<record repeat="*" makeArray="true">&#123;A,t:label&#125;&#123;X,t:mosrange&#125;\(.*\).*</record>
<transform process="pullup" xpath=".//cml:array" />
<transform process="delete" xpath=".//cml:list" />