parameters
Type |
Status |
|---|---|
CML extraction template |
|
HTML5 representation |
|
Attribute |
Value |
|---|---|
source |
ADF log |
id |
parameters |
name |
Model parameters |
pattern |
\s*DENSITY\sFUNCTIONAL\sPOTENTIAL.* |
endPattern |
\s*$\s* |
endPattern2 |
\s*SOLVATION\s* |
endOffset |
0 |
repeat |
* |
xml:base |
init/modelparameters/parameters.xml |
Input
DENSITY FUNCTIONAL POTENTIAL (scf)
LDA: VWN
Gradient Corrections: Becke88 Perdew86 == Not Default ==
SPIN (restricted / unrestr.)
Molecule: Restricted
OTHER ASPECTS
Relativistic Corrections: scalar (ZORA,SAPA) *** SPECIAL ***
Nuclear Charge Density Model: Point Charge Nuclei
Core Treatment: Frozen Orbital(s)
Electric Field: ---
Hyperfine or Zeeman Interaction: ---
Output text
1<comment class="example.output" id="parameters">
2 <module cmlx:lineCount="17" cmlx:templateRef="parameters">
3 <scalar id="method" dictRef="cc:method" dataType="xsd:string">DFT</scalar>
4 <list cmlx:lineCount="3" cmlx:templateRef="scf">
5 <scalar dataType="xsd:string" dictRef="cc:functional">VWN</scalar>
6 <scalar dataType="xsd:string" dictRef="cc:functional">Becke88 Perdew86</scalar>
7 </list>
8 <list cmlx:lineCount="3" cmlx:templateRef="spin">
9 <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
10 <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
11 </list>
12 <list cmlx:lineCount="9" cmlx:templateRef="other"> OTHER ASPECTS
13 <scalar dataType="xsd:string" dictRef="a:relcor">scalar (ZORA,SAPA)</scalar>
14 <scalar dataType="xsd:string" dictRef="a:densityMode">Point Charge Nuclei</scalar>
15 <scalar dataType="xsd:string" dictRef="a:coretreat">Frozen Orbital(s)</scalar>
16 </list>
17 </module>
18 </comment>
Template definition
1<templateList> <template id="scf" pattern="\s*DENSITY\sFUNCTIONAL\sPOTENTIAL\s\(scf\).*" endPattern="\s*"> <record repeat="1" /> <record id="functional">.*:{X,cc:functional}</record> <record id="gradient">\s*Gradient\sCorrections:\s+{X,cc:functional}\s*\=\=\s*Not Default\s*\=\=\s*</record> <transform process="addChild" xpath="." position="1" elementName="cml:scalar" id="method" dictRef="cc:method" value="DFT" />
2 </template> <template id="spin" pattern="\s*SPIN.*" endPattern="\s*" endPattern2="~"> <record repeat="1" /> <record id="molecule">\s*Molecule:\s*{A,cc:spinMolecule}.*</record> <templateList> <template pattern="\s*Fragments:.*" endPattern=".*" endPattern2="~"> <record id="fragments">\s*Fragments:\s*{A,cc:spinFragments}.*</record>
3 </template>
4 </templateList> <transform process="pullup" xpath=".//cml:scalar[@dictRef='cc:spinFragments']" />
5 </template> <template id="other" pattern="\s*OTHER\sASPECTS.*" endPattern="~"> <templateList> <template pattern="\s*Relativistic\sCorrections.*" endPattern=".*" endPattern2="~"> <record>\s*Relativistic\sCorrections:{X,a:relcor}\*\*\*\s*SPECIAL\s*\*\*\*\s*</record>
6 </template> <template pattern="\s*Nuclear\sCharge\sDensity\sModel.*" endPattern=".*" endPattern2="~"> <record>\s*Nuclear\sCharge\sDensity\sModel:{X,a:densityMode}</record>
7 </template> <template pattern="\s*Core\sTreatment.*" endPattern=".*" endPattern2="~"> <record>\s*Core\sTreatment:{X,a:coretreat}</record>
8 </template> <template pattern="\s*Electric\sField.*" endPattern=".*" endPattern2="~"> <record>\s*Electric\sField:{X,a:electricField}</record>
9 </template> <template pattern="\s*Hyperfine\sor\sZeeman\sInteraction.*" endPattern=".*" endPattern2="~"> <record>\s*Hyperfine\sor\sZeeman\sInteraction:{X,a:zeeman}</record>
10 </template>
11 </templateList>
12 </template>
13 </templateList>
14<transform process="moveRelative" xpath=".//cml:scalar[@dictRef='cc:method']" to=".//cml:list" />
15<transform process="pullup" xpath=".//cml:scalar" />
16<transform process="pullup" xpath=".//cml:module[@cmlx:templateRef='other']/cml:module/cml:scalar" />
17<transform process="delete" xpath=".//cml:scalar[text()='---']" />
18<transform process="delete" xpath=".//cml:list[count(*)=0]" />
19<transform process="delete" xpath=".//cml:list[count(*)=0]" />
20<transform process="delete" xpath=".//cml:module[count(*)=0]" />
21<transform process="createList" xpath=".//cml:module" />