orbital.specs¶
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation | |
| Attribute | Value |
|---|---|
| source | MOLCAS log |
| id | orbital.specs |
| name | Orbital specifications |
| pattern | .*Orbital\sspecifications\s*:\s* |
| endPattern | \s*\-\-\s* |
| endPattern2 | .*[0-9]+$\s* |
| endPattern3 | ~ |
| endOffset | 1 |
| repeat | * |
| xml:base | modules/orbital.specs.xml |
Input
++ Orbital specifications:
-----------------------
Symmetry species 1
a
Frozen orbitals 0
Occupied orbitals 16
Secondary orbitals 28
Deleted orbitals 0
Total number of orbitals 44
Number of basis functions 44
--
Input
Orbital specifications :
Symmetry species 1 2
a b
Frozen orbitals 0 0
Aufbau 52
Start temperature = 0.500
End temperature = 0.010
Temperature Factor= 0.460
Deleted orbitals 0 0
Total number of orbitals 72 70
Number of basis functions 72 70
Input
++ Orbital specifications:
-----------------------
Symmetry species 1 2
a b
Frozen orbitals 0 0
Inactive orbitals 27 24
Active orbitals 2 0
RAS1 orbitals 0 0
RAS2 orbitals 2 0
RAS3 orbitals 0 0
Secondary orbitals 91 92
Deleted orbitals 0 0
Number of basis functions 120 116
--
Output text
<comment class="example.output" id="orbital.specs">
<module cmlx:templateRef="orbital.specs">
<array dataType="xsd:integer" dictRef="m:symserial" size="1">1</array>
<array dataType="xsd:string" dictRef="m:symlabel" size="1">a</array>
<array dataType="xsd:integer" dictRef="m:frozenorb" size="1">0</array>
<array dataType="xsd:integer" dictRef="m:occuporb" size="1">16</array>
<array dataType="xsd:integer" dictRef="m:secondaryorb" size="1">28</array>
<array dataType="xsd:integer" dictRef="m:deletedorb" size="1">0</array>
<array dataType="xsd:integer" dictRef="m:orbno" size="1">44</array>
<array dataType="xsd:integer" dictRef="m:basisno" size="1">44</array>
</module>
</comment>
Output text
<comment class="example.output" id="orbital.specs2">
<module cmlx:templateRef="orbital.specs">
<array dataType="xsd:integer" dictRef="m:symserial" size="2">1 2</array>
<array dataType="xsd:string" dictRef="m:symlabel" size="2">a b</array>
<array dataType="xsd:integer" dictRef="m:frozenorb" size="2">0 0</array>
<module cmlx:templateRef="aufbau">
<scalar dataType="xsd:double" dictRef="m:tempstart">0.500</scalar>
<scalar dataType="xsd:double" dictRef="m:tempend">0.010</scalar>
<scalar dataType="xsd:double" dictRef="m:tempfactor">0.460</scalar>
</module>
<array dataType="xsd:integer" dictRef="m:deletedorb" size="2">0 0</array>
<array dataType="xsd:integer" dictRef="m:orbno" size="2">120 116</array>
<array dataType="xsd:integer" dictRef="m:basisno" size="2">120 116</array>
</module>
</comment>
Output text
<comment class="example.output" id="orbital.specs3">
<module cmlx:templateRef="orbital.specs">
<array dataType="xsd:integer" dictRef="m:symserial" size="2">1 2</array>
<array dataType="xsd:string" dictRef="m:symlabel" size="2">a b</array>
<array dataType="xsd:integer" dictRef="m:frozenorb" size="2">0 0</array>
<array dataType="xsd:integer" dictRef="m:inactiveorb" size="2">27 24</array>
<array dataType="xsd:integer" dictRef="m:activeorb" size="2">2 0</array>
<array dataType="xsd:integer" dictRef="m:ras1orb" size="2">0 0</array>
<array dataType="xsd:integer" dictRef="m:ras2orb" size="2">2 0</array>
<array dataType="xsd:integer" dictRef="m:ras3orv" size="2">0 0</array>
<array dataType="xsd:integer" dictRef="m:secondaryorb" size="2">91 92</array>
<array dataType="xsd:integer" dictRef="m:deletedorb" size="2">0 0</array>
<array dataType="xsd:integer" dictRef="m:basisno" size="2">120 116</array>
</module>
</comment>
Template definition
<templateList> <template pattern="\s*Symmetry\sspecies.*" endPattern="\s*Frozen.*" endPattern2="~"> <record>\s*Symmetry\sspecies{1_20I,m:symserial}</record> <record>{1_20A,m:symlabel}</record>
</template> <template pattern="\s*Frozen\sorbitals.*" endPattern=".*" endPattern2="~"> <record>\s*Frozen\sorbitals{1_20I,m:frozenorb}</record>
</template> <template pattern="\s*Occupied\sorbitals.*" endPattern=".*" endPattern2="~"> <record>\s*Occupied\sorbitals{1_20I,m:occuporb}</record>
</template> <template pattern="\s*Inactive\sorbitals.*" endPattern=".*" endPattern2="~"> <record>\s*Inactive\sorbitals{1_20I,m:inactiveorb}</record>
</template> <template pattern="\s*Active\sorbitals.*" endPattern=".*" endPattern2="~"> <record>\s*Active\sorbitals{1_20I,m:activeorb}</record>
</template> <template pattern="\s*RAS1\sorbitals.*" endPattern="\s*Secondary.*"> <record>\s*RAS1\sorbitals{1_20I,m:ras1orb}</record> <record>\s*RAS2\sorbitals{1_20I,m:ras2orb}</record> <record>\s*RAS3\sorbitals{1_20I,m:ras3orv}</record>
</template> <template pattern="\s*Secondary\sorbitals.*" endPattern=".*" endPattern2="~"> <record>\s*Secondary\sorbitals{1_20I,m:secondaryorb}</record>
</template> <template pattern="\s*Deleted\sorbitals.*" endPattern=".*" endPattern2="~"> <record>\s*Deleted\sorbitals{1_20I,m:deletedorb}</record>
</template> <template pattern="\s*Number\sof\sbasis\sfunctions.*" endPattern=".*" endPattern2="~"> <record>\s*Number\sof\sbasis\sfunctions{1_20I,m:basisno}</record>
</template> <template pattern="\s*Total\snumber\sof\sorbitals.*" endPattern=".*" endPattern2="~"> <record>\s*Total\snumber\sof\sorbitals{1_20I,m:orbno}</record>
</template> <template id="aufbau" pattern="\s*Aufbau.*" endPattern="\s*Temperature.*" endPattern2="~" endOffset="1"> <record>\s*Aufbau{1_20I,m:aufbau}</record> <record>\s*Start\stemperature\s*={F,m:tempstart}</record> <record>\s*End\stemperature\s*={F,m:tempend}</record> <record>\s*Temperature\sFactor\s*={F,m:tempfactor}</record> <transform process="pullup" xpath=".//cml:scalar" /> <transform process="pullup" xpath=".//cml:array" /> <transform process="delete" xpath=".//cml:list" />
</template>
</templateList>
<transform process="pullup" xpath=".//cml:array" repeat="2" />
<transform process="delete" xpath=".//cml:module[not(@cmlx:templateRef='aufbau')]" />