ci.expansion

Implementation level

Type	Status
CML extraction template
HTML5 representation

Template attributes

Attribute	Value
source	MOLCAS log
id	ci.expansion
name	CI expansion specifications
pattern	.*CI\sexpansion\sspecifications.*
endPattern	.*[0-9]$\s*(\-\-)?\s*
endOffset	1
repeat	*
xml:base	modules/ci/ci.expansion.xml

Input

     CI expansion specifications:
      ----------------------------
 
      Number of configuration state fnc.        10
      Number of determinants                    10
      Number of root(s) required                 7
      Root chosen for geometry opt.              7
      CI roots used                              1     2     3     4     5     6     7
      weights                                0.143 0.143 0.143 0.143 0.143 0.143 0.143
      highest root included in the CI            7
      max. size of the explicit Hamiltonian     10

Input

      CI expansion specifications:
      ----------------------------

      Number of configuration state fnc.      1764
      Number of determinants                  2485
      Number of root(s) required                 1
      CI root used                               1
      highest root included in the CI            1
      Root passed to geometry opt.               1

Output text

<comment class="example.output" id="ci.expansion">
    <module cmlx:templateRef="ci.expansion">
        <scalar dataType="xsd:integer" dictRef="m:conffnc">10</scalar>
        <scalar dataType="xsd:integer" dictRef="m:determinants">10</scalar>
        <scalar dataType="xsd:integer" dictRef="m:requiredroot">7</scalar>
        <scalar dataType="xsd:integer" dictRef="m:chosenroot">7</scalar>
        <array dataType="xsd:integer" dictRef="m:ciroots" size="7">1 2 3 4 5 6 7</array>
        <array dataType="xsd:double" dictRef="m:rootweight" size="7">0.143 0.143 0.143 0.143 0.143 0.143 0.143</array>
        <scalar dataType="xsd:integer" dictRef="m:highestroot">7</scalar>
        <scalar dataType="xsd:integer" dictRef="m:maxsizehamilt">10</scalar>
     </module>
  </comment>

Output text

<comment class="example.output" id="ci.expansion2">     
      <module cmlx:templateRef="ci.expansion">
         <scalar dataType="xsd:integer" dictRef="m:conffnc">1764</scalar>
         <scalar dataType="xsd:integer" dictRef="m:determinants">2485</scalar>
         <scalar dataType="xsd:integer" dictRef="m:requiredroot">1</scalar>
         <array dataType="xsd:integer" dictRef="m:ciroots" size="1">1</array>
         <scalar dataType="xsd:integer" dictRef="m:highestroot">1</scalar>
         <scalar dataType="xsd:integer" dictRef="m:passedroot">1</scalar>
      </module>
  </comment>

Template definition

<template pattern="\s*Number\sof\sconfiguration\sstate\sfnc..*" endPattern=".*" endPattern2="~">  <record>\s*Number\sof\sconfiguration\sstate\sfnc.&#123;I,m:conffnc&#125;</record> 
    </template>
<template pattern="\s*Number\sof\sdeterminants.*" endPattern=".*" endPattern2="~">  <record>\s*Number\sof\sdeterminants&#123;I,m:determinants&#125;</record>    
    </template>
<template pattern="\s*Number\sof\sroot\(s\)\srequired.*" endPattern=".*" endPattern2="~">  <record>\s*Number\sof\sroot\(s\)\srequired&#123;I,m:requiredroot&#125;</record>  
    </template>
<template pattern="\s*Root\schosen\sfor\sgeometry\sopt..*" endPattern=".*" endPattern2="~">  <record>\s*Root\schosen\sfor\sgeometry\sopt.&#123;I,m:chosenroot&#125;</record>    
    </template>
<template pattern="\s*CI\sroots?\sused.*" endPattern=".*" endPattern2="~">  <record>\s*CI\sroots?\sused&#123;1_30I,m:ciroots&#125;</record>             
    </template>
<template pattern="\s*weights.*" endPattern=".*" endPattern2="~">  <record>\s*weights&#123;1_30F,m:rootweight&#125;</record>
    </template>
<template pattern="\s*highest\sroot\sincluded\sin\sthe\sCI.*" endPattern=".*" endPattern2="~">  <record>\s*highest\sroot\sincluded\sin\sthe\sCI&#123;I,m:highestroot&#125;</record>
    </template>
<template pattern="\s*max.\ssize\sof\sthe\sexplicit\sHamiltonian.*" endPattern=".*" endPattern2="~">  <record>\s*max.\ssize\sof\sthe\sexplicit\sHamiltonian&#123;I,m:maxsizehamilt&#125;</record>
    </template>
<template pattern="\s*Root\spassed\sto\sgeometry\sopt.*" endPattern=".*" endPattern2="~">  <record>\s*Root\spassed\sto\sgeometry\sopt\.&#123;I,m:passedroot&#125;</record>  
    </template>
<transform process="pullup" xpath=".//cml:scalar" repeat="2" />
<transform process="pullup" xpath=".//cml:array" repeat="2" />
<transform process="delete" xpath=".//cml:module" />