parameters

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source ADF log
id parameters
name Model parameters
pattern \s* DENSITYsFUNCTIONALsPOTENTIAL.*
endPattern \s*$s*
endPattern2 \s*SOLVATIONs*
endOffset 0
repeat *
xml:base in it/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.

<comment class="example.output" id="parameters">
        <module cmlx:lineCount="17" cmlx:templateRef="parameters">
          <scalar id="method" dictRef="cc:method" dataType="xsd:string">DFT</scalar>
          <list cmlx:lineCount="3" cmlx:templateRef="scf">
            <scalar dataType="xsd:string" dictRef="cc:functional">VWN</scalar>
            <scalar dataType="xsd:string" dictRef="cc:functional">Becke88 Perdew86</scalar>
          </list>
          <list cmlx:lineCount="3" cmlx:templateRef="spin">
            <scalar dataType="xsd:string" dictRef="cc:spinMolecule">Restricted</scalar>
            <scalar dataType="xsd:string" dictRef="cc:spinFragments">Restricted</scalar>
          </list>
          <list cmlx:lineCount="9" cmlx:templateRef="other"> OTHER ASPECTS
            <scalar dataType="xsd:string" dictRef="a:relcor">scalar (ZORA,SAPA)</scalar>
            <scalar dataType="xsd:string" dictRef="a:densityMode">Point Charge Nuclei</scalar>
            <scalar dataType="xsd:string" dictRef="a:coretreat">Frozen Orbital(s)</scalar>
           </list>
        </module>
    </comment>

Template definition.

<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" />
        </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>
                </template>
            </templateList>    <transform process="pullup" xpath=".//cml:scalar[@dictRef='cc:spinFragments']" />
        </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>
                 </template>      <template pattern="\s*Nuclear\sCharge\sDensity\sModel.*" endPattern=".*" endPattern2="~">        <record>\s*Nuclear\sCharge\sDensity\sModel:{X,a:densityMode}</record>
                 </template>      <template pattern="\s*Core\sTreatment.*" endPattern=".*" endPattern2="~">        <record>\s*Core\sTreatment:{X,a:coretreat}</record>
                 </template>      <template pattern="\s*Electric\sField.*" endPattern=".*" endPattern2="~">        <record>\s*Electric\sField:{X,a:electricField}</record>
                 </template>      <template pattern="\s*Hyperfine\sor\sZeeman\sInteraction.*" endPattern=".*" endPattern2="~">        <record>\s*Hyperfine\sor\sZeeman\sInteraction:{X,a:zeeman}</record>
                 </template>
            </templateList>
        </template>
    </templateList>
<transform process="moveRelative" xpath=".//cml:scalar[@dictRef='cc:method']" to=".//cml:list" />
<transform process="pullup" xpath=".//cml:scalar" />
<transform process="pullup" xpath=".//cml:module[@cmlx:templateRef='other']/cml:module/cml:scalar" />
<transform process="delete" xpath=".//cml:scalar[text()='---']" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:module[count(*)=0]" />
<transform process="createList" xpath=".//cml:module" />