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mixed.ci.coeffs-d3e34435.rst

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mixed.ci.coeffs

Implementation level
Type Status
CML extraction template image1
HTML5 representation image2
Template attributes
Attribute Value
source MOLCAS log
id mixed.ci.coeffs
name The CI coefficients for the MIXED states
pattern \s*The\sCI\scoefficients\sfor\sthe\sMIXED\sstate.*
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" />