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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" />