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extras-d3e35243.rst

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extras

Implementation level
Type Status
CML extraction template image1
HTML5 representation image2
Template attributes
Attribute Value
source MOLCAS log
id extras
name Extra lines
pattern \s*Type\sof\s+Fock\soperator\sto\suse.*
endPattern \s*
repeat *
xml:base modules/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

<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

<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

<template pattern="\s*Type\sof\s+Fock\soperator\sto\suse:\s.*" endPattern=".*" endPattern2="~">  <record>\s*Type\sof\s+Fock\soperator\sto\suse:{X,m:fockoperator}</record>
    </template>
<template pattern="\s*Type\sof\sHZERO\soperator\sto\suse:\s.*" endPattern=".*" endPattern2="~">  <record>\s*Type\sof\sHZERO\soperator\sto\suse:\s{X,m:hzerooperator}</record>
    </template>
<template pattern="\s*Extra\simaginary\sdenominator\sshift\sSHIFTI=.*" endPattern=".*" endPattern2="~">  <record>\s*Extra\simaginary\sdenominator\sshift\sSHIFTI={F,m:shifti}</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={F,m:ipeashift}</record>
    </template>
<template pattern="\s*Extra\sdenominator\sshift\sSHIFT=.*" endPattern=".*" endPattern2="~">  <record>\s*Extra\sdenominator\sshift\sSHIFT={F,m:shift}</record>
    </template>
<transform process="pullup" xpath=".//cml:scalar" repeat="2" />
<transform process="delete" xpath=".//cml:module" />