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l123.setup ​

Implementation level ​

TypeStatus
CML extraction template
HTML5 representation

Template attributes ​

AttributeValue
sourceGaussian log
idl123.setup
nameIntrinsic Reaction Coordinate setup
pattern\s*-----.*$\s*INPUT\sDATA\sFOR.*
endPattern.*=.*$\s*-----.*
endOffset2
xml:basel123/l123.setup.xml

Input

 ------------------------------------------------------------------------
 INPUT DATA FOR L123
 ------------------------------------------------------------------------
 GENERAL PARAMETERS:
 Follow reaction path in both directions.
 Maximum points per path      =  50
 Step size                    =   0.100 bohr
 Integration scheme           = LQA                                 
 Initial Hessian              = CalcFC
 Hessian evaluation           = All updating
 Hessian updating method      = Bofill                              
 ------------------------------------------------------------------------

Output text

xml
<comment class="example.output" id="l123.setup">
        <module cmlx:templateRef="l123">
            <module cmlx:templateRef="l123.setup">
                <list>
                    <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum points per path</scalar>
                    <scalar dataType="xsd:string" dictRef="cc:value">50</scalar>
                </list>
                <list>
                    <scalar dataType="xsd:string" dictRef="cc:parameter">Step size</scalar>
                    <scalar dataType="xsd:string" dictRef="cc:value">0.100 bohr</scalar>
                </list>
                <list>
                    <scalar dataType="xsd:string" dictRef="cc:parameter">Integration scheme</scalar>
                    <scalar dataType="xsd:string" dictRef="cc:value">LQA</scalar>
                </list>
                <list>
                    <scalar dataType="xsd:string" dictRef="cc:parameter">Initial Hessian</scalar>
                    <scalar dataType="xsd:string" dictRef="cc:value">CalcFC</scalar>
                </list>
                <list>
                    <scalar dataType="xsd:string" dictRef="cc:parameter">Hessian evaluation</scalar>
                    <scalar dataType="xsd:string" dictRef="cc:value">All updating</scalar>
                </list>
                <list>
                    <scalar dataType="xsd:string" dictRef="cc:parameter">Hessian updating method</scalar>
                    <scalar dataType="xsd:string" dictRef="cc:value">Bofill</scalar>
                </list>
            </module>            
        </module>    
    </comment>

Template definition

xml
<templateList>  <template pattern=".*=.*" endPattern=".*" endOffset="0" repeat="*">    <record repeat="*">&#123;X,cc:parameter&#125;=&#123;X,cc:value&#125;</record>
        </template>  <transform process="pullup" xpath=".//cml:list[child::cml:scalar]" repeat="2" />  <transform process="delete" xpath=".//cml:list[count(*)=0]" />  <transform process="delete" xpath=".//cml:module[count(*)=0]" />

    </templateList>