extras

Table 631. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

Total implementation


Table attributesTable. Template attributes

AttributeValue
source MOLCAS 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. 

<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>