properties
Type |
Status |
|---|---|
CML extraction template |
|
HTML5 representation |
|
Attribute |
Value |
|---|---|
source |
MOLCAS log |
id |
properties |
pattern |
\s*Expectation\svalues\sof\svarious\sproperties.* |
pattern2 |
\s*(?:\+\+)?\s*Molecular\s[Pp]roperties:.* |
endPattern |
\s*\-\-\s* |
endPattern2 |
.*ZZ=.*$\s*((?!In).)+ |
endPattern3 |
~ |
repeat |
* |
endOffset |
1 |
xml:base |
modules/properties/properties.xml |
Comment
Expectation values of various properties:
-----------------------------------------
...
--
Input
Expectation values of various properties for root number: 1
-----------------------------------------------------------
++ Molecular Properties:
---------------------
Dipole Moment (Debye):
Origin of the operator (Ang)= 0.0000 0.0000 0.0000
X= 0.0000 Y= 0.0417 Z= 0.0000 Total= 0.0417
Quadrupole Moment (Debye*Ang):
Origin of the operator (Ang)= 0.0000 -0.0011 0.0000
XX= -100.0019 XY= 0.0000 XZ= -8.0446 YY= -37.1367
YZ= 0.0000 ZZ= -96.3868
In traceless form (Debye*Ang)
XX= -33.2401 XY= 0.0000 XZ= -12.0670 YY= 61.0576
YZ= 0.0000 ZZ= -27.8175
--
Output text
1<comment class="example.output" id="properties">
2 <module cmlx:templateRef="properties">
3 <scalar dataType="xsd:integer" dictRef="m:rootnumber">1</scalar>
4 <module cmlx:templateRef="mol.props">
5 <list cmlx:templateRef="dipole">
6 <array dataType="xsd:double" dictRef="m:dipole" size="3">0.0000 0.0417 0.0000</array>
7 <scalar dataType="xsd:double" dictRef="m:total">0.0417</scalar>
8 <array dataType="xsd:double" dictRef="m:operatororig" size="3">0.0000 0.0000 0.0000</array>
9 </list>
10 <list cmlx:templateRef="quadrupole">
11 <array dataType="xsd:double" dictRef="m:quadvalue" size="6">-100.0019 0.0000 -8.0446 -37.1367 0.0000 -96.3868</array>
12 <array dataType="xsd:double" dictRef="m:operatororig" size="3">0.0000 -0.0011 0.0000</array>
13 <array dataType="xsd:double" dictRef="m:quadtracevalue" size="6">-33.2401 0.0000 -12.0670 61.0576 0.0000 -27.8175</array>
14 </list>
15 </module>
16 </module>
17 </comment>
Template definition
1<templateList> <xi:include href="modules/properties/prop.root.xml" /> <xi:include href="modules/properties/mol.props.xml" />
2 </templateList>
3<transform process="pullup" xpath=".//cml:scalar[@dictRef='m:rootnumber']" repeat="2" />
4<transform process="delete" xpath=".//cml:module[@cmlx:templateRef='root']" />
5<transform process="addChild" id="root" xpath="." elementName="cml:scalar" dictRef="m:rootnumber" value="$string((preceding-sibling::cml:module[@cmlx:templateRef='caspt2.root'])[last()]//cml:scalar/text())" />
6<transform process="delete" xpath=".//cml:scalar[@dictRef='m:rootnumber' and not(text())]" />