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mixed.ci.coeffs ​

Implementation level ​

TypeStatus
CML extraction template
HTML5 representation

Template attributes ​

AttributeValue
sourceMOLCAS log
idmixed.ci.coeffs
nameThe CI coefficients for the MIXED states
pattern\s*The\sCI\scoefficients\sfor\sthe\sMIXED\sstate.*
endPattern.*[0-9]{4,}\s*$\s*
endPattern2~
endOffset2
repeat*
xml:basemodules/ci/mixed.ci.coeffs.xml

Comment ​

  The CI coefficients for the MIXED state nr.   1
--------------------------------------------------------------------------------
 CI COEFFICIENTS LARGER THAN  0.50D-01
  Occupation of active orbitals, and spin coupling
  of open shells. (u,d: Spin up or down).
  SGUGA info is (Midvert:IsyUp:UpperWalk/LowerWalk)
   Conf   SGUGA info Occupation       Coef       Weight
      8 ( 2:1:  1/  2)   u20uu          -0.771390         0.595043
     10 ( 2:1:  1/  4)   uduuu           0.306685         0.094056
     12 ( 2:1:  1/  6)   uuduu          -0.177065         0.031352
     13 ( 2:1:  1/  7)   u02uu           0.434433         0.188732
     16 ( 3:1:  2/  1)   uuudu          -0.237319         0.056320
     17 ( 3:1:  3/  1)   uuuud           0.185033         0.034237

Input ​

  The CI coefficients for the MIXED state nr.   1
--------------------------------------------------------------------------------
 CI COEFFICIENTS LARGER THAN 0.50D-01
  Occupation of active orbitals, and spin coupling
  of open shells. (u,d: Spin up or down).
   ConfOccupation       Coef       Weight                                       
  
      2    uuu0u           0.184637         0.034091
      3    uu0uu           0.369859         0.136796
      4    u0uuu          -0.716900         0.513946
      5    0uuuu          -0.561385         0.315153

Output text ​

xml
<comment class="example.output" id="ci.coeffs">
         <module cmlx:templateRef="ci.coeffs">
            <scalar dataType="xsd:integer" dictRef="m:mixedstate">1</scalar>
            <array dataType="xsd:integer" dictRef="m:configuration" size="3">2 3 4</array>
            <array dataType="xsd:string" delimiter="|" dictRef="x:value" size="3">uuu0u|uu0uu|u0uuu</array>
            <array dataType="xsd:double" dictRef="m:coeff" size="3">0.184637 0.369859 -0.716900</array>
            <array dataType="xsd:double" dictRef="m:weight" size="3">0.034091 0.136796 0.513946</array>
         </module>
    </comment>

Output text ​

xml
<comment class="example.output" id="ci.coeffs2">
        <module cmlx:templateRef="mixed.ci.coeffs">                
            <scalar dataType="xsd:integer" dictRef="m:mixedstate">1</scalar>
            <array dataType="xsd:integer" dictRef="m:configuration" size="6">8 10 12 13 16 17</array>
            <array dataType="xsd:string" delimiter="|" dictRef="m:sguga" size="6">2:1:  1/  2|2:1:  1/  4|2:1:  1/  6|2:1:  1/  7|3:1:  2/  1|3:1:  3/  1</array>
            <array dataType="xsd:string" delimiter="|" dictRef="x:value" size="6">u20uu|uduuu|uuduu|u02uu|uuudu|uuuud</array>
            <array dataType="xsd:double" dictRef="m:coeff" size="6">-0.771390 0.306685 -0.177065 0.434433 -0.237319 0.185033</array>
            <array dataType="xsd:double" dictRef="m:weight" size="6">0.595043 0.094056 0.031352 0.188732 0.056320 0.034237</array>
         </module>
    </comment>

Template definition ​

xml
<record>\s*The\sCI\scoefficients\sfor\sthe\sMIXED\sstate\s*nr\.&#123;I,m:mixedstate&#125;</record>
<template pattern="\s*ConfOccupation\s*Coef\s*Weight.*" endPattern="~">  <record repeat="2" />  <record repeat="*">&#123;I,m:configuration&#125;\s+&#123;X,x:value&#125;\s+&#123;F,m:coeff&#125;\s+&#123;F,m:weight&#125;</record>  <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='m:configuration']" />  <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='x:value']" delimiter="|" />  <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='m:coeff']" />  <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='m:weight']" />
    </template>
<template pattern="\s*Conf\s*SGUGA\sinfo\sOccupation\s*Coef\s*Weight.*" endPattern="~" endOffset="1">  <record />  <record repeat="*">&#123;I,m:configuration&#125;\s+\(&#123;X,m:sguga&#125;\)\s+&#123;X,x:value&#125;\s+&#123;F,m:coeff&#125;\s+&#123;F,m:weight&#125;</record>  <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='m:sguga']" delimiter="|" />  <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='m:configuration']" />  <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='x:value']" delimiter="|" />  <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='m:coeff']" />  <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='m:weight']" />
    </template>
<transform process="move" xpath=".//cml:scalar" to="." />
<transform process="move" xpath=".//cml:array" to="." />
<transform process="delete" xpath=".//cml:list" />
<transform process="delete" xpath=".//cml:module" />