restrictedorbitals

Implementation level

Type

Status

CML extraction template

image1

HTML5 representation

image2
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

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

Template definition

1<record repeat="1" />
2<record repeat="*" makeArray="true">{A,t:label}{X,t:mosrange}\(.*\).*</record>
3<transform process="pullup" xpath=".//cml:array" />
4<transform process="delete" xpath=".//cml:list" />