loprop

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source MOLCAS log
id loprop
name LoProp population analysis
pattern \s*LoPropspopulatio nsAnalysissforsrootsnumber.*
pattern2 \ s*LoPropsChargessperscenter.*
endPattern \s*Total.*$s*$s{0,10}S+.*
endPattern2 \s*–s*
endOffset 1
repeat *
xml:base modules/loprop.xml

Input.

LoProp population Analysis for root number: 1
-----------------------------------------------


LoProp Charges per center


             N1       N2       O1       O2       C1       C2       C3       C4       H1       H2
Nuclear      7.0000   7.0000   8.0000   8.0000   6.0000   6.0000   6.0000   6.0000   1.0000   1.0000
Electronic  -6.7339  -6.7346  -8.5323  -8.5324  -5.8535  -6.1062  -5.8540  -6.1068  -0.8480  -0.8520

Total        0.2661   0.2654  -0.5323  -0.5324   0.1465  -0.1062   0.1460  -0.1068   0.1520   0.1480


             H3       H4
Nuclear      1.0000   1.0000
Electronic  -0.8479  -0.8523

Total        0.1521   0.1477

Natural Bond Order Analysis for root number: 1

Input.

.. warning::
Current template has input comments defined but it’s output is missing, please notify software developers.

Template definition.

<template pattern="\s*LoProp\spopulation\sAnalysis\sfor\sroot\snumber.*" endPattern=".*">  <record>\s*LoProp\spopulation\sAnalysis\sfor\sroot\snumber:{I,m:rootnumber}</record>
    </template>
<template pattern="\s*{15,}\S+.*$\s*Nuclear.*" endPattern="\s*Total.*" endOffset="1" repeat="*">  <record>{1_15A,m:label}</record>  <record>\s*Nuclear{1_15F,m:lopropnuclear}</record>  <record>\s*Electronic{1_15F,m:lopropelec}</record>  <record>\s*Total{1_15F,m:loproptotal}</record>
    </template>
<transform process="pullup" xpath=".//cml:scalar[@dictRef='m:rootnumber']" />
<transform process="joinArrays" xpath=".//cml:array[@dictRef='m:label']" />
<transform process="joinArrays" xpath=".//cml:array[@dictRef='m:lopropnuclear']" />
<transform process="joinArrays" xpath=".//cml:array[@dictRef='m:lopropelec']" />
<transform process="joinArrays" xpath=".//cml:array[@dictRef='m:loproptotal']" />
<transform process="pullup" xpath=".//cml:scalar" />
<transform process="pullup" xpath=".//cml:array" repeat="2" />
<transform process="delete" xpath=".//cml:list" />
<transform process="delete" xpath=".//cml:module" />