mixed.ci.coeffs

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source MOLCAS log
id mixed.ci.coeffs
name The CI coefficients for the MIXED states
pattern \s*ThesCIscoeffi cientssforsthesMIXEDsstate.*
endPattern .*[0-9]{4,}s*$s*
endPattern2 ~
endOffset 2
repeat *
xml:base modules/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.

<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.

<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.

<record>\s*The\sCI\scoefficients\sfor\sthe\sMIXED\sstate\s*nr\.{I,m:mixedstate}</record>
<template pattern="\s*ConfOccupation\s*Coef\s*Weight.*" endPattern="~">  <record repeat="2" />  <record repeat="*">{I,m:configuration}\s+{X,x:value}\s+{F,m:coeff}\s+{F,m:weight}</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="*">{I,m:configuration}\s+\({X,m:sguga}\)\s+{X,x:value}\s+{F,m:coeff}\s+{F,m:weight}</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" />