basisecp
Type |
Status |
|---|---|
CML extraction template |
|
HTML5 representation |
|
Attribute |
Value |
|---|---|
source |
Orca log |
id |
basisecp |
name |
ECP Parameter Information |
pattern |
\s*-{20}.*$\s*ECP\sPARAMETER\sINFORMATION.* |
endPattern |
\s*Atom.*$\s* |
endPattern2 |
\s*$\s*-{20}.* |
endPattern3 |
\s*$\s* |
endPattern4 |
~ |
endOffset |
1 |
repeat |
* |
xml:base |
job/basisecp.xml |
Input
-------------------------
ECP PARAMETER INFORMATION
-------------------------
Group 1, Type Ru ECP SD(28,MWB) (replacing 28 core electrons, lmax=4)
Atom 0Ru ECP group => 1
Output text
1<comment class="example.output" id="basisecp">
2 <module cmlx:templateRef="basisecp">
3 <module cmlx:templateRef="basisgroups">
4 <list cmlx:templateRef="group">
5 <list>
6 <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
7 <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
8 <scalar dataType="xsd:string" dictRef="o:ecptype">ECP SD(28,MWB)</scalar>
9 </list>
10 </list>
11 </module>
12 <module cmlx:templateRef="atombasis">
13 <list cmlx:templateRef="missingID">
14 <list>
15 <scalar dataType="xsd:integer" dictRef="cc:serial">0</scalar>
16 <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
17 <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
18 </list>
19 </list>
20 </module>
21 </module>
22 </comment>
Template definition
1<templateList> <template id="basisgroups" pattern="\s*Group.*" endPattern="\s*" endPattern2="~"> <record id="group" repeat="*">\s*Group{I,o:group},\s*Type{A,cc:elementType}{X,o:ecptype}\(replacing.*</record>
2 </template> <template id="atombasis" pattern="\s*Atom.*" endPattern=".*" endPattern2="~" repeat="*"> <record repeat="*">\s*Atom{I,cc:serial}{A,cc:elementType}ECP\sgroup\s=>{I,o:group}</record>
3 </template>
4 </templateList>