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

1<comment class="example.output" id="extras">
2        <module cmlx:templateRef="extras">
3            <scalar dataType="xsd:string" dictRef="m:fockoperator">STANDARD</scalar>
4            <scalar dataType="xsd:string" dictRef="m:hzerooperator">NON-STANDARD IPEA</scalar>
5            <scalar dataType="xsd:double" dictRef="m:shifti">0.30000000</scalar>
6            <scalar dataType="xsd:double" dictRef="m:ipeashift">0.00000000</scalar>
7        </module>
8    </comment>

Output text

1<comment class="example.output" id="extras2">
2        <module cmlx:templateRef="extras">
3            <scalar dataType="xsd:string" dictRef="m:fockoperator">STANDARD</scalar>
4            <scalar dataType="xsd:string" dictRef="m:hzerooperator">STANDARD IPEA</scalar>
5            <scalar dataType="xsd:double" dictRef="m:shift">0.05000000</scalar>
6        </module>
7    </comment>

Template definition

 1<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>
 2    </template>
 3<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>
 4    </template>
 5<template pattern="\s*Extra\simaginary\sdenominator\sshift\sSHIFTI=.*" endPattern=".*" endPattern2="~">  <record>\s*Extra\simaginary\sdenominator\sshift\sSHIFTI={F,m:shifti}</record>
 6    </template>
 7<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>
 8    </template>
 9<template pattern="\s*Extra\sdenominator\sshift\sSHIFT=.*" endPattern=".*" endPattern2="~">  <record>\s*Extra\sdenominator\sshift\sSHIFT={F,m:shift}</record>
10    </template>
11<transform process="pullup" xpath=".//cml:scalar" repeat="2" />
12<transform process="delete" xpath=".//cml:module" />