mulliken
Type |
Status |
|---|---|
CML extraction template |
|
HTML5 representation |
|
Attribute |
Value |
|---|---|
source |
CASTEP log |
id |
mulliken |
name |
Mulliken atomic population |
pattern |
\s*Atomic\sPopulations\s\(Mulliken\).* |
endPattern |
\s* |
endPattern2 |
~ |
xml:base |
geomopt/mulliken.xml |
Input
Atomic Populations (Mulliken)
-----------------------------
Species Ion Spin s p d f Total Charge(e) Spin(hbar/2)
==============================================================================================
Si 1 up: 0.691 1.309 0.000 0.000 2.000 0.000 0.000
1 dn: 0.691 1.309 0.000 0.000 2.000
Si 2 up: 0.691 1.309 0.000 0.000 2.000 0.000 0.000
2 dn: 0.691 1.309 0.000 0.000 2.000
Si 3 up: 0.691 1.309 0.000 0.000 2.000 0.000 0.000
3 dn: 0.691 1.309 0.000 0.000 2.000
Si 4 up: 0.691 1.309 0.000 0.000 2.000 0.000 0.000
4 dn: 0.691 1.309 0.000 0.000 2.000
Si 5 up: 0.691 1.309 0.000 0.000 2.000 0.000 0.000
5 dn: 0.691 1.309 0.000 0.000 2.000
Si 6 up: 0.691 1.309 0.000 0.000 2.000 0.000 0.000
6 dn: 0.691 1.309 0.000 0.000 2.000
Si 7 up: 0.691 1.309 0.000 0.000 2.000 0.000 0.000
7 dn: 0.691 1.309 0.000 0.000 2.000
Si 8 up: 0.691 1.309 0.000 0.000 2.000 0.000 0.000
8 dn: 0.691 1.309 0.000 0.000 2.000
==============================================================================================
Output text
1<comment class="example.output" id="mulliken">
2 <module cmlx:templateRef="mulliken">
3 <list cmlx:templateRef="row" id="row">
4 <array dataType="xsd:string" dictRef="cc:elementType" size="8">Si Si Si Si Si Si Si Si</array>
5 <array dataType="xsd:integer" dictRef="cc:serial" size="16">1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8</array>
6 <array dataType="xsd:string" dictRef="ca:spin" size="16">up dn up dn up dn up dn up dn up dn up dn up dn</array>
7 <array dataType="xsd:double" dictRef="ca:orbitalS" size="16">0.691 0.691 0.691 0.691 0.691 0.691 0.691 0.691 0.691 0.691 0.691 0.691 0.691 0.691 0.691 0.691</array>
8 <array dataType="xsd:double" dictRef="ca:orbitalP" size="16">1.309 1.309 1.309 1.309 1.309 1.309 1.309 1.309 1.309 1.309 1.309 1.309 1.309 1.309 1.309 1.309</array>
9 <array dataType="xsd:double" dictRef="ca:orbitalD" size="16">0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
10 <array dataType="xsd:double" dictRef="ca:orbitalF" size="16">0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
11 <array dataType="xsd:double" dictRef="x:total" size="16">2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000</array>
12 <array dataType="xsd:double" dictRef="x:charge" size="8">0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
13 <array dataType="xsd:double" dictRef="x:spin" size="8">0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
14 </list>
15 </module>
16 </comment>
Template definition
1<record repeat="4" />
2<templateList> <template pattern=".*up:.*" endPattern=".*dn:.*" endPattern2="~" endOffset="1" repeat="*"> <record>{A,cc:elementType}{I,cc:serial}{A,ca:spin}:{F,ca:orbitalS}{F,ca:orbitalP}{F,ca:orbitalD}{F,ca:orbitalF}{F,x:total}{F,x:charge}{F,x:spin}</record> <record>{I,cc:serial}{A,ca:spin}:{F,ca:orbitalS}{F,ca:orbitalP}{F,ca:orbitalD}{F,ca:orbitalF}{F,x:total}</record>
3 </template> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:serial']" /> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:elementType']" /> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='ca:spin']" /> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='ca:orbitalS']" /> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='ca:orbitalP']" /> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='ca:orbitalD']" /> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='ca:orbitalF']" /> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='x:total']" /> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='x:charge']" /> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='x:spin']" /> <transform process="pullup" repeat="3" xpath=".//cml:scalar" /> <transform process="pullup" repeat="3" xpath=".//cml:array" /> <transform process="delete" xpath=".//cml:array[@dictRef='spin']" /> <transform process="delete" xpath=".//cml:list[count(*)=0]" /> <transform process="delete" xpath=".//cml:list[count(*)=0]" /> <transform process="delete" xpath=".//cml:module[count(*)=0]" /> <transform process="addChild" xpath="." elementName="cml:list" id="row" /> <transform process="addAttribute" xpath=".//cml:list[@id='row']" name="cmlx:templateRef" value="row" /> <transform process="move" xpath=".//cml:array" to=".//cml:list[@cmlx:templateRef='row']" /> <transform process="move" xpath=".//cml:scalar" to=".//cml:list[@cmlx:templateRef='row']" />
4
5 </templateList>