orbital.specs.fermi

Implementation level

Type

Status

CML extraction template

image1

HTML5 representation

image2
Template attributes

Attribute

Value

source

MOLCAS log

id

orbital.specs.fermi

name

Fermi aufbau orbitals

pattern

\s*Fermi\saufbau\sprocedure\scompleted!.*

endPattern

\s*

repeat

*

xml:base

modules/orbital.specs.fermi.xml

Input

 Fermi aufbau procedure completed!
nOcc=   28   24

Input

 Fermi aufbau procedure completed!
nOcc(alpha)=                    29                    24
nOcc(beta) =                    27                    24

Output text

1<comment class="example.output" id="orbital.specs.fermi">
2         <module cmlx:templateRef="orbital.specs.fermi">
3            <list>
4                <array dataType="xsd:integer" dictRef="m:occup" size="2">28 24</array>
5            </list>
6         </module>
7    </comment>

Output text

 1<comment class="example.output" id="orbital.specs.fermi2">
 2        <module cmlx:templateRef="orbital.specs.fermi">
 3            <list>
 4               <scalar dataType="xsd:string" dictRef="m:spintype">alpha</scalar>
 5               <array dataType="xsd:integer" dictRef="m:occup" size="2">29 24</array>
 6            </list>
 7            <list>
 8               <scalar dataType="xsd:string" dictRef="m:spintype">beta</scalar>
 9               <array dataType="xsd:integer" dictRef="m:occup" size="2">27 24</array>
10            </list>
11         </module>
12    </comment>

Template definition

1<record />
2<record repeat="*">\s*nOcc\(?({X,m:spintype})\)?\s*={1_30I,m:occup}</record>
3<transform process="pullup" xpath=".//cml:list[child::cml:array]" />
4<transform process="delete" xpath=".//cml:list[count(*) = 0]" />
5<transform process="delete" xpath=".//cml:list[count(*) = 0]" />
6<transform process="delete" xpath=".//cml:scalar[@dictRef='m:spintype' and not(text())]" />