unrestrictedorbitals

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source Turbomole control file
id unrestrictedorbitals
name Unrestricted orbitals sections
pattern \s*u0024(alpha|beta)sshells.*
endPattern \s*u0024.*
endPattern2 ~
repeat *
xml:base orbitals/unrestricted.xml

Input.

$alpha shells
a1      1-57                                   ( 1 )
a2      1-32                                   ( 1 )
e       1-84                                   ( 1 )
$beta shells

Input.

$beta shells
a1      1-57                                   ( 1 )
a2      1-32                                   ( 1 )
e       1-84                                   ( 1 )
$scfiterlimit       50

Output text.

<comment class="example.output" id="unrestrictedorbitals">
     <module cmlx:templateRef="unrestrictedorbitals">
         <scalar dataType="xsd:string" dictRef="t:spintype">alpha</scalar>
         <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>

Output text.

<comment class="example.output" id="unrestrictedorbitals2">
      <module cmlx:templateRef="unrestrictedorbitals">
         <scalar dataType="xsd:string" dictRef="t:spintype">beta</scalar>
         <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 id="spinType">\s*\u0024{A,t:spintype}\sshells.*</record>
<record repeat="*" makeArray="true">{A,t:label}{X,t:mosrange}\(.*\).*</record>
<transform process="pullup" xpath=".//cml:scalar" />
<transform process="pullup" xpath=".//cml:array" />
<transform process="delete" xpath=".//cml:list" />