orbital.specs.fermi

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source MOLCAS log
id orbital.specs.fermi
name Fermi aufbau orbitals
pattern \s*Fermisaufbausprocedurescompleted!.*
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.

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

Output text.

<comment class="example.output" id="orbital.specs.fermi2">
        <module cmlx:templateRef="orbital.specs.fermi">
            <list>
               <scalar dataType="xsd:string" dictRef="m:spintype">alpha</scalar>
               <array dataType="xsd:integer" dictRef="m:occup" size="2">29 24</array>
            </list>
            <list>
               <scalar dataType="xsd:string" dictRef="m:spintype">beta</scalar>
               <array dataType="xsd:integer" dictRef="m:occup" size="2">27 24</array>
            </list>
         </module>
    </comment>

Template definition.

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