extras

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source MOLCAS log
id extras
name Extra lines
pattern \s*Type sofs+Focksoperatorstosuse.*
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" />