ci.expansion¶
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation | |
| 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.{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" />