seward.generate

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source MOLCAS log
id seward.generate
name SEWARD module generate section
pattern \s*SEWARDswillsgenerate:.*
endPattern \s*( Integrals|Nuclears*Potential).*
endPattern2 \s*
offset 1
xml:base modules/seward/generate.xml

Input.

SEWARD will generate:
   Multipole Moment integrals up to order  2
   Kinetic Energy integrals
   Nuclear Attraction integrals (point charge)
   One-Electron Hamiltonian integrals
   Relativistic Douglas-Kroll-Hess integrals:
     - Parametrization         : EXP
     - DKH order of Hamiltonian: 2
     - DKH order of Properties : 0
          - multipole moment operators
          - electric potential operators
          - contact operators
   Atomic mean-field integrals
   Cholesky decomposed two-electron repulsion integrals
    - CD Threshold:   0.10E-05

Output text.

<comment class="example.output" id="seward.generate">
        <module>
           <list cmlx:templateRef="seward.line">
              <scalar dataType="xsd:string" dictRef="x:line">Multipole Moment integrals up to order  2</scalar>
              <scalar dataType="xsd:string" dictRef="x:line">Kinetic Energy integrals</scalar>
              <scalar dataType="xsd:string" dictRef="x:line">Nuclear Attraction integrals (point charge)</scalar>
              <scalar dataType="xsd:string" dictRef="x:line">One-Electron Hamiltonian integrals</scalar>
              <scalar dataType="xsd:string" dictRef="x:line">Relativistic Douglas-Kroll-Hess integrals:</scalar>
              <scalar dataType="xsd:string" dictRef="x:line">- Parametrization         : EXP</scalar>
              <scalar dataType="xsd:string" dictRef="x:line">- DKH order of Hamiltonian: 2</scalar>
              <scalar dataType="xsd:string" dictRef="x:line">- DKH order of Properties : 0</scalar>
              <scalar dataType="xsd:string" dictRef="x:line">- multipole moment operators</scalar>
              <scalar dataType="xsd:string" dictRef="x:line">- electric potential operators</scalar>
              <scalar dataType="xsd:string" dictRef="x:line">- contact operators</scalar>
              <scalar dataType="xsd:string" dictRef="x:line">Atomic mean-field integrals</scalar>
              <scalar dataType="xsd:string" dictRef="x:line">Cholesky decomposed two-electron repulsion integrals</scalar>
              <scalar dataType="xsd:string" dictRef="x:line">- CD Threshold:   0.10E-05</scalar>
           </list>
        </module>
    </comment>

Template definition.

<record id="seward.line" repeat="*">{X,x:line}</record>