unrestrictedorbitals
Type |
Status |
---|---|
CML extraction template |
|
HTML5 representation |
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
1<comment class="example.output" id="unrestrictedorbitals">
2 <module cmlx:templateRef="unrestrictedorbitals">
3 <scalar dataType="xsd:string" dictRef="t:spintype">alpha</scalar>
4 <array dataType="xsd:string" dictRef="t:label" size="3">a1 a2 e</array>
5 <array dataType="xsd:string" dictRef="t:mosrange" size="3">1-57 1-32 1-84</array>
6 </module>
7 </comment>
Output text
1<comment class="example.output" id="unrestrictedorbitals2">
2 <module cmlx:templateRef="unrestrictedorbitals">
3 <scalar dataType="xsd:string" dictRef="t:spintype">beta</scalar>
4 <array dataType="xsd:string" dictRef="t:label" size="3">a1 a2 e</array>
5 <array dataType="xsd:string" dictRef="t:mosrange" size="3">1-57 1-32 1-84</array>
6 </module>
7 </comment>
Template definition
1<record id="spinType">\s*\u0024{A,t:spintype}\sshells.*</record>
2<record repeat="*" makeArray="true">{A,t:label}{X,t:mosrange}\(.*\).*</record>
3<transform process="pullup" xpath=".//cml:scalar" />
4<transform process="pullup" xpath=".//cml:array" />
5<transform process="delete" xpath=".//cml:list" />