lopropο
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 itβs output is missing, please notify software developers.
Template definition
1<template pattern="\s*LoProp\spopulation\sAnalysis\sfor\sroot\snumber.*" endPattern=".*"> <record>\s*LoProp\spopulation\sAnalysis\sfor\sroot\snumber:{I,m:rootnumber}</record>
2 </template>
3<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>
4 </template>
5<transform process="pullup" xpath=".//cml:scalar[@dictRef='m:rootnumber']" />
6<transform process="joinArrays" xpath=".//cml:array[@dictRef='m:label']" />
7<transform process="joinArrays" xpath=".//cml:array[@dictRef='m:lopropnuclear']" />
8<transform process="joinArrays" xpath=".//cml:array[@dictRef='m:lopropelec']" />
9<transform process="joinArrays" xpath=".//cml:array[@dictRef='m:loproptotal']" />
10<transform process="pullup" xpath=".//cml:scalar" />
11<transform process="pullup" xpath=".//cml:array" repeat="2" />
12<transform process="delete" xpath=".//cml:list" />
13<transform process="delete" xpath=".//cml:module" />