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
1<comment class="example.output" id="ci.expansion">
2 <module cmlx:templateRef="ci.expansion">
3 <scalar dataType="xsd:integer" dictRef="m:conffnc">10</scalar>
4 <scalar dataType="xsd:integer" dictRef="m:determinants">10</scalar>
5 <scalar dataType="xsd:integer" dictRef="m:requiredroot">7</scalar>
6 <scalar dataType="xsd:integer" dictRef="m:chosenroot">7</scalar>
7 <array dataType="xsd:integer" dictRef="m:ciroots" size="7">1 2 3 4 5 6 7</array>
8 <array dataType="xsd:double" dictRef="m:rootweight" size="7">0.143 0.143 0.143 0.143 0.143 0.143 0.143</array>
9 <scalar dataType="xsd:integer" dictRef="m:highestroot">7</scalar>
10 <scalar dataType="xsd:integer" dictRef="m:maxsizehamilt">10</scalar>
11 </module>
12 </comment>
Output text
1<comment class="example.output" id="ci.expansion2">
2 <module cmlx:templateRef="ci.expansion">
3 <scalar dataType="xsd:integer" dictRef="m:conffnc">1764</scalar>
4 <scalar dataType="xsd:integer" dictRef="m:determinants">2485</scalar>
5 <scalar dataType="xsd:integer" dictRef="m:requiredroot">1</scalar>
6 <array dataType="xsd:integer" dictRef="m:ciroots" size="1">1</array>
7 <scalar dataType="xsd:integer" dictRef="m:highestroot">1</scalar>
8 <scalar dataType="xsd:integer" dictRef="m:passedroot">1</scalar>
9 </module>
10 </comment>
Template definition
1<template pattern="\s*Number\sof\sconfiguration\sstate\sfnc..*" endPattern=".*" endPattern2="~"> <record>\s*Number\sof\sconfiguration\sstate\sfnc.{I,m:conffnc}</record>
2 </template>
3<template pattern="\s*Number\sof\sdeterminants.*" endPattern=".*" endPattern2="~"> <record>\s*Number\sof\sdeterminants{I,m:determinants}</record>
4 </template>
5<template pattern="\s*Number\sof\sroot\(s\)\srequired.*" endPattern=".*" endPattern2="~"> <record>\s*Number\sof\sroot\(s\)\srequired{I,m:requiredroot}</record>
6 </template>
7<template pattern="\s*Root\schosen\sfor\sgeometry\sopt..*" endPattern=".*" endPattern2="~"> <record>\s*Root\schosen\sfor\sgeometry\sopt.{I,m:chosenroot}</record>
8 </template>
9<template pattern="\s*CI\sroots?\sused.*" endPattern=".*" endPattern2="~"> <record>\s*CI\sroots?\sused{1_30I,m:ciroots}</record>
10 </template>
11<template pattern="\s*weights.*" endPattern=".*" endPattern2="~"> <record>\s*weights{1_30F,m:rootweight}</record>
12 </template>
13<template pattern="\s*highest\sroot\sincluded\sin\sthe\sCI.*" endPattern=".*" endPattern2="~"> <record>\s*highest\sroot\sincluded\sin\sthe\sCI{I,m:highestroot}</record>
14 </template>
15<template pattern="\s*max.\ssize\sof\sthe\sexplicit\sHamiltonian.*" endPattern=".*" endPattern2="~"> <record>\s*max.\ssize\sof\sthe\sexplicit\sHamiltonian{I,m:maxsizehamilt}</record>
16 </template>
17<template pattern="\s*Root\spassed\sto\sgeometry\sopt.*" endPattern=".*" endPattern2="~"> <record>\s*Root\spassed\sto\sgeometry\sopt\.{I,m:passedroot}</record>
18 </template>
19<transform process="pullup" xpath=".//cml:scalar" repeat="2" />
20<transform process="pullup" xpath=".//cml:array" repeat="2" />
21<transform process="delete" xpath=".//cml:module" />