loprop¶
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation | |
| Attribute | Value |
|---|---|
| source | MOLCAS log |
| id | loprop |
| name | LoProp population analysis |
| pattern | \s*LoProp\spopulation\sAnalysis\sfor\sroot\snumber.* |
| pattern2 | \s*LoProp\sCharges\sper\scenter.* |
| 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" />