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seward.generate ​

Implementation level ​

TypeStatus
CML extraction template
HTML5 representation

Template attributes ​

AttributeValue
sourceMOLCAS log
idseward.generate
nameSEWARD module generate section
pattern\s*SEWARD\swill\sgenerate:.*
endPattern\s*(Integrals|Nuclear\s*Potential).*
endPattern2\s*
offset1
xml:basemodules/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 ​

xml
<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 ​

xml
<record id="seward.line" repeat="*">&#123;X,x:line&#125;</record>