ioChem-BD

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basis ​

Implementation level ​

TypeStatus
CML extraction template
HTML5 representation

Template attributes ​

AttributeValue
sourceOrca log
idbasis
nameBasis Set Information
pattern\s*\-+\s*$\s*BASIS\sSET\sINFORMATION\s*$\s*\-+\s*
endPattern\s+\*{5,}.*
endPattern2\-+.*$\S+.*$\-+.*
endPattern3~
endOffset0
xml:basejob/basis.xml

Input ​

---------------------
BASIS SET INFORMATION
---------------------
There are 4 groups of distinct atoms

 Group   1 Type O   : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
 Group   2 Type H   : 4s1p contracted to 2s1p pattern {31/1}
 Group   3 Type C   : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
 Group   4 Type N   : 7s4p1d contracted to 3s2p1d pattern {511/31/1}

Atom   0O    basis set group =>   1
Atom   1O    basis set group =>   1
Atom   2H    basis set group =>   2
Atom   3H    basis set group =>   2
Atom   4H    basis set group =>   2
Atom   5H    basis set group =>   2
Atom   6O    basis set group =>   1
Atom   7C    basis set group =>   3
Atom   8C    basis set group =>   3
Atom   9C    basis set group =>   3
Atom  10H    basis set group =>   2
Atom  11H    basis set group =>   2
Atom  12H    basis set group =>   2
Atom  13H    basis set group =>   2
Atom  14H    basis set group =>   2
Atom  15H    basis set group =>   2
Atom  16O    basis set group =>   1
Atom  17N    basis set group =>   4
Atom  18N    basis set group =>   4
Atom  19C    basis set group =>   3
Atom  20C    basis set group =>   3
Atom  21C    basis set group =>   3
Atom  22C    basis set group =>   3
Atom  23C    basis set group =>   3
Atom  24C    basis set group =>   3
Atom  25C    basis set group =>   3
Atom  26C    basis set group =>   3
Atom  27H    basis set group =>   2
Atom  28H    basis set group =>   2
Atom  29H    basis set group =>   2
Atom  30H    basis set group =>   2
Atom  31H    basis set group =>   2
Atom  32H    basis set group =>   2
Atom  33H    basis set group =>   2
Atom  34H    basis set group =>   2
Atom  35H    basis set group =>   2
Atom  36H    basis set group =>   2
Atom  37H    basis set group =>   2
Atom  38H    basis set group =>   2
Atom  39H    basis set group =>   2
Atom  40H    basis set group =>   2
-------------------------------

Output text ​

xml
<comment class="example.output" id="basis">
      <module cmlx:templateRef="basis">        
         <list cmlx:templateRef="group">
            <array dataType="xsd:integer" dictRef="o:group" size="4">1 2 3 4</array>
            <array dataType="xsd:string" dictRef="o:primitive" size="4">7s4p1d 4s1p 7s4p1d 7s4p1d</array>
            <array dataType="xsd:string" dictRef="o:contraction" size="4">3s2p1d 2s1p 3s2p1d 3s2p1d</array>
         </list>
         <list dictRef="atombasis">
            <array dataType="xsd:integer" dictRef="cc:serial" size="41">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40</array>
            <array dataType="xsd:string" dictRef="cc:elementType" size="41">O O H H H H O C C C H H H H H H O N N C C C C C C C C H H H H H H H H H H H H H H</array>
            <array dataType="xsd:integer" dictRef="o:group" size="41">1 1 2 2 2 2 1 3 3 3 2 2 2 2 2 2 1 4 4 3 3 3 3 3 3 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2</array>
         </list>
      </module>
    </comment>

Template definition ​

xml
<templateList>  <template id="basisgroups" pattern="\s*Group.*" endPattern="\s*" endPattern2="~">    <record id="group" repeat="*">\s*Group&#123;I,o:group&#125;Type.*:&#123;A,o:primitive&#125;contracted\sto\s&#123;A,o:contraction&#125;pattern.*</record>
        </template>  <template id="atombasis" pattern="\s*Atom.*" endPattern=".*" endPattern2="~" repeat="*">    <record>\s*Atom&#123;I,cc:serial&#125;&#123;A,cc:elementType&#125;basis\sset\sgroup\s=>&#123;I,o:group&#125;</record>                                             
        </template>       
    </templateList>
<transform process="createArray" xpath="." from=".//cml:list[@cmlx:templateRef='group']//cml:scalar[@dictRef='o:group']" />
<transform process="createArray" xpath="." from=".//cml:list[@cmlx:templateRef='group']//cml:scalar[@dictRef='o:primitive']" />
<transform process="createArray" xpath="." from=".//cml:list[@cmlx:templateRef='group']//cml:scalar[@dictRef='o:contraction']" />
<transform process="move" xpath=".//cml:list[@cmlx:templateRef='group']/cml:list/cml:array" to=".//cml:list[@cmlx:templateRef='group']" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="moveRelative" xpath=".//cml:list[@cmlx:templateRef='group']" to="../.." />
<transform process="createArray" xpath="." from=".//cml:module[@cmlx:templateRef='atombasis']//cml:scalar[@dictRef='cc:serial']" />
<transform process="createArray" xpath="." from=".//cml:module[@cmlx:templateRef='atombasis']//cml:scalar[@dictRef='cc:elementType']" />
<transform process="createArray" xpath="." from=".//cml:module[@cmlx:templateRef='atombasis']//cml:scalar[@dictRef='o:group']" />
<transform process="addChild" xpath="." elementName="cml:list" dictRef="atombasis" />
<transform process="move" xpath=".//cml:module[@cmlx:templateRef='atombasis']//cml:array" to=".//cml:list[@dictRef='atombasis']" />
<transform process="delete" xpath=".//cml:module" />