wave.specs
Type |
Status |
---|---|
CML extraction template |
|
HTML5 representation |
Attribute |
Value |
---|---|
source |
MOLCAS log |
id |
wave.specs |
name |
Wave function specifications |
pattern |
.*Wave\sfunction\sspecifications:.* |
endPattern |
\s*\-\-\s* |
endPattern2 |
\s*$((?!Number).)* |
endPattern3 |
~ |
repeat |
* |
xml:base |
modules/wave.specs.xml |
Input
++ Wave function specifications:
Wave function specifications:
-----------------------------
Number of closed shell electrons 14
Number of electrons in active shells 4
Max number of holes in RAS1 space 0
Max nr of electrons in RAS3 space 0
Number of inactive orbitals 7
Number of active orbitals 4
Number of secondary orbitals 105
Spin quantum number 0.0
State symmetry 1
--
Output text
1<comment class="example.output" id="wave.specs">
2 <module cmlx:templateRef="wave.specs">
3 <scalar dataType="xsd:integer" dictRef="m:closedelec">14</scalar>
4 <scalar dataType="xsd:integer" dictRef="m:activeelec">4</scalar>
5 <scalar dataType="xsd:integer" dictRef="m:ras1holes">0</scalar>
6 <scalar dataType="xsd:integer" dictRef="m:ras3holes">0</scalar>
7 <scalar dataType="xsd:integer" dictRef="m:inactiveorbitals">7</scalar>
8 <scalar dataType="xsd:integer" dictRef="m:activeorbitals">4</scalar>
9 <scalar dataType="xsd:integer" dictRef="m:secondaryorbitals">105</scalar>
10 <scalar dataType="xsd:double" dictRef="m:spinquantumnum">0.0</scalar>
11 <scalar dataType="xsd:integer" dictRef="m:statesymm">1</scalar>
12 </module>
13 </comment>
Template definition
1<templateList> <template pattern="\s*Number\sof\sclosed\sshell\selectrons.*" endPattern=".*" endPattern2="~"> <record>\s*Number\sof\sclosed\sshell\selectrons{I,m:closedelec}</record>
2 </template> <template pattern="\s*Number\sof\selectrons\sin\sactive\sshells.*" endPattern=".*" endPattern2="~"> <record>\s*Number\sof\selectrons\sin\sactive\sshells{I,m:activeelec}</record>
3 </template> <template pattern="\s*Max\snumber\sof\sholes\sin\sRAS1\sspace.*" endPattern=".*" endPattern2="~"> <record>\s*Max\snumber\sof\sholes\sin\sRAS1\sspace{I,m:ras1holes}</record>
4 </template> <template pattern="\s*Max\s(nr|number)\sof\selectrons\sin\sRAS3\sspace.*" endPattern=".*" endPattern2="~"> <record>\s*Max\s(nr|number)\sof\selectrons\sin\sRAS3\sspace{I,m:ras3holes}</record>
5 </template> <template pattern="\s*Number\sof\sinactive\sorbitals.*" endPattern=".*" endPattern2="~"> <record>\s*Number\sof\sinactive\sorbitals{I,m:inactiveorbitals}</record>
6 </template> <template pattern="\s*Number\sof\sactive\sorbitals.*" endPattern=".*" endPattern2="~"> <record>\s*Number\sof\sactive\sorbitals{I,m:activeorbitals}</record>
7 </template> <template pattern="\s*Number\sof\ssecondary\sorbitals.*" endPattern=".*" endPattern2="~"> <record>\s*Number\sof\ssecondary\sorbitals{I,m:secondaryorbitals}</record>
8 </template> <template pattern="\s*Spin\squantum\snumber.*" endPattern=".*" endPattern2="~"> <record>\s*Spin\squantum\snumber{F,m:spinquantumnum}</record>
9 </template> <template pattern="\s*State\ssymmetry.*" endPattern=".*" endPattern2="~"> <record>\s*State\ssymmetry{I,m:statesymm}</record>
10 </template>
11 </templateList>
12<transform process="pullup" xpath=".//cml:scalar" repeat="2" />
13<transform process="delete" xpath=".//cml:module" />