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extras ​

Implementation level ​

TypeStatus
CML extraction template
HTML5 representation

Template attributes ​

AttributeValue
sourceMOLCAS log
idextras
nameExtra lines
pattern\s*Type\sof\s+Fock\soperator\sto\suse.*
endPattern\s*
repeat*
xml:basemodules/extras.xml

Input ​

      Type of  Fock operator to use: STANDARD
      Type of HZERO operator to use: NON-STANDARD IPEA
      Extra imaginary denominator shift SHIFTI=      0.30000000
      Non-standard "IP-EA" denominator shift IPEAshift=      0.00000000
      The CANONICAL keyword was not used in the RASSCF program.
      Therefore, input orbitals should be transformed.
      The input orbitals and the CI vector will be transformed.

Input ​

      Type of  Fock operator to use: STANDARD
      Type of HZERO operator to use: STANDARD IPEA
      Extra denominator shift SHIFT=      0.05000000
      The CANONICAL keyword was not used in the RASSCF program.
      Therefore, input orbitals should be transformed.
      The input orbitals and the CI vector will be transformed.

Output text ​

xml
<comment class="example.output" id="extras">
        <module cmlx:templateRef="extras">
            <scalar dataType="xsd:string" dictRef="m:fockoperator">STANDARD</scalar>
            <scalar dataType="xsd:string" dictRef="m:hzerooperator">NON-STANDARD IPEA</scalar>
            <scalar dataType="xsd:double" dictRef="m:shifti">0.30000000</scalar>
            <scalar dataType="xsd:double" dictRef="m:ipeashift">0.00000000</scalar>
        </module>        
    </comment>

Output text ​

xml
<comment class="example.output" id="extras2">
        <module cmlx:templateRef="extras">
            <scalar dataType="xsd:string" dictRef="m:fockoperator">STANDARD</scalar>
            <scalar dataType="xsd:string" dictRef="m:hzerooperator">STANDARD IPEA</scalar>
            <scalar dataType="xsd:double" dictRef="m:shift">0.05000000</scalar>
        </module>
    </comment>

Template definition ​

xml
<template pattern="\s*Type\sof\s+Fock\soperator\sto\suse:\s.*" endPattern=".*" endPattern2="~">  <record>\s*Type\sof\s+Fock\soperator\sto\suse:&#123;X,m:fockoperator&#125;</record>
    </template>
<template pattern="\s*Type\sof\sHZERO\soperator\sto\suse:\s.*" endPattern=".*" endPattern2="~">  <record>\s*Type\sof\sHZERO\soperator\sto\suse:\s&#123;X,m:hzerooperator&#125;</record>
    </template>
<template pattern="\s*Extra\simaginary\sdenominator\sshift\sSHIFTI=.*" endPattern=".*" endPattern2="~">  <record>\s*Extra\simaginary\sdenominator\sshift\sSHIFTI=&#123;F,m:shifti&#125;</record>
    </template>
<template pattern="\s*Non-standard\s.IP-EA.\sdenominator\sshift\sIPEAshift=.*" endPattern=".*" endPattern2="~">  <record>\s*Non-standard\s.IP-EA.\sdenominator\sshift\sIPEAshift=&#123;F,m:ipeashift&#125;</record>
    </template>
<template pattern="\s*Extra\sdenominator\sshift\sSHIFT=.*" endPattern=".*" endPattern2="~">  <record>\s*Extra\sdenominator\sshift\sSHIFT=&#123;F,m:shift&#125;</record>
    </template>
<transform process="pullup" xpath=".//cml:scalar" repeat="2" />
<transform process="delete" xpath=".//cml:module" />