l401.orbsym

Implementation level

Type

Status

CML extraction template

image1

HTML5 representation

image2
Template attributes

Attribute

Value

source

Gaussian log

id

l401.orbsym

name

l401 orbital symmetries

repeat

*

pattern

\s*((Harris)|(ExpMin)|(HarFok)|(ScaDFX)).*

pattern2

\s*Initial guess orbital symmetries.*$\s*Occupied\s*\(.*

endPattern

~

endOffset

0

xml:base

l401/l401.orbsym.xml

Input

Harris functional with IExCor=  402 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn=         1 AccDes= 1.00D-06
HarFok:  IExCor= 402 AccDes= 1.00D-06 IRadAn=         1 IDoV=1
ScaDFX=  1.000000  1.000000  1.000000  1.000000
Initial guess orbital symmetries:
      Occupied  (A1) (A1) (T2) (T2) (T2)
      Virtual   (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2)
                (A1) (A1) (E) (E) (T2) (T2) (T2) (A1)
The electronic state of the initial guess is 1-A.

Output text

 1<comment class="example.output" id="l401.orbsym">
 2    <module cmlx:templateRef="l401.orbsym">
 3      <list cmlx:templateRef="harris">
 4        <scalar dataType="xsd:string" dictRef="g:expmin">functional with IExCor=  402 diagonalized for initial guess.</scalar>
 5        <scalar dataType="xsd:string" dictRef="g:expmin">= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn=         1 AccDes= 1.00D-06</scalar>
 6        <scalar dataType="xsd:string" dictRef="g:expmin">IExCor= 402 AccDes= 1.00D-06 IRadAn=         1 IDoV=1</scalar>
 7        <scalar dataType="xsd:string" dictRef="g:expmin">1.000000  1.000000  1.000000  1.000000</scalar>
 8      </list>
 9      <module cmlx:lineCount="1" cmlx:templateRef="l4601.occupied">
10        <list cmlx:templateRef="occ">
11          <array dataType="xsd:string" size="5" dictRef="g:occorbs" delimiter="|">(A1)|(A1)|(T2)|(T2)|(T2)</array>
12        </list>
13      </module>
14       <module cmlx:lineCount="2" cmlx:templateRef="l4601.virtual">
15        <list cmlx:templateRef="virt">
16            <array dataType="xsd:string" delimiter="|" dictRef="g:virtorbs" size="18">(A1)|(T2)|(T2)|(T2)|(T2)|(T2)|(T2)|(T2)|(T2)|(T2)|(A1)|(A1)|(E)|(E)|(T2)|(T2)|(T2)|(A1)</array>
17        </list>
18      </module>
19      <module cmlx:lineCount="1" cmlx:templateRef="l601.state">
20        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
21      </module>
22    </module>
23  </comment>

Template definition

1<templateList>  <template id="harris" pattern="\s*((Harris)|(ExpMin)|(HarFok)|(ScaDFX)).*" endPattern="\s*Initial\sguess\sorbital\ssymmetries:.*">    <record id="harris" repeat="*">\s*((Harris)|(ExpMin)|(HarFok)|(ScaDFX)){X,g:expmin}</record>
2    </template>  <xi:include href="l401/l4601.occupied.xml" />  <xi:include href="l401/l4601.virtual.xml" />  <xi:include href="l401/../l601/l601.state.xml" />
3  </templateList>
4<transform process="pullup" xpath=".//cml:list[@cmlx:templateRef='harris']" />
5<transform process="delete" xpath=".//cml:list[count(*)=0]" />
6<transform process="delete" xpath=".//cml:list[count(*)=0]" />
7<transform process="delete" xpath=".//cml:module[count(*)=0]" />