ci.expansion

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source MOLCAS log
id ci.expansion
name CI expansion specifications
pattern . *CIsexpansionsspecifications.*
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.{I,m:conffnc}</record>
    </template>
<template pattern="\s*Number\sof\sdeterminants.*" endPattern=".*" endPattern2="~">  <record>\s*Number\sof\sdeterminants{I,m:determinants}</record>
    </template>
<template pattern="\s*Number\sof\sroot\(s\)\srequired.*" endPattern=".*" endPattern2="~">  <record>\s*Number\sof\sroot\(s\)\srequired{I,m:requiredroot}</record>
    </template>
<template pattern="\s*Root\schosen\sfor\sgeometry\sopt..*" endPattern=".*" endPattern2="~">  <record>\s*Root\schosen\sfor\sgeometry\sopt.{I,m:chosenroot}</record>
    </template>
<template pattern="\s*CI\sroots?\sused.*" endPattern=".*" endPattern2="~">  <record>\s*CI\sroots?\sused{1_30I,m:ciroots}</record>
    </template>
<template pattern="\s*weights.*" endPattern=".*" endPattern2="~">  <record>\s*weights{1_30F,m:rootweight}</record>
    </template>
<template pattern="\s*highest\sroot\sincluded\sin\sthe\sCI.*" endPattern=".*" endPattern2="~">  <record>\s*highest\sroot\sincluded\sin\sthe\sCI{I,m:highestroot}</record>
    </template>
<template pattern="\s*max.\ssize\sof\sthe\sexplicit\sHamiltonian.*" endPattern=".*" endPattern2="~">  <record>\s*max.\ssize\sof\sthe\sexplicit\sHamiltonian{I,m:maxsizehamilt}</record>
    </template>
<template pattern="\s*Root\spassed\sto\sgeometry\sopt.*" endPattern=".*" endPattern2="~">  <record>\s*Root\spassed\sto\sgeometry\sopt\.{I,m:passedroot}</record>
    </template>
<transform process="pullup" xpath=".//cml:scalar" repeat="2" />
<transform process="pullup" xpath=".//cml:array" repeat="2" />
<transform process="delete" xpath=".//cml:module" />