seward.generate

Implementation level

Type

Status

CML extraction template

image1

HTML5 representation

image2
Template attributes

Attribute

Value

source

MOLCAS log

id

seward.generate

name

SEWARD module generate section

pattern

\s*SEWARD\swill\sgenerate:.*

endPattern

\s*(Integrals|Nuclear\s*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

 1<comment class="example.output" id="seward.generate">
 2        <module>
 3           <list cmlx:templateRef="seward.line">
 4              <scalar dataType="xsd:string" dictRef="x:line">Multipole Moment integrals up to order  2</scalar>
 5              <scalar dataType="xsd:string" dictRef="x:line">Kinetic Energy integrals</scalar>
 6              <scalar dataType="xsd:string" dictRef="x:line">Nuclear Attraction integrals (point charge)</scalar>
 7              <scalar dataType="xsd:string" dictRef="x:line">One-Electron Hamiltonian integrals</scalar>
 8              <scalar dataType="xsd:string" dictRef="x:line">Relativistic Douglas-Kroll-Hess integrals:</scalar>
 9              <scalar dataType="xsd:string" dictRef="x:line">- Parametrization         : EXP</scalar>
10              <scalar dataType="xsd:string" dictRef="x:line">- DKH order of Hamiltonian: 2</scalar>
11              <scalar dataType="xsd:string" dictRef="x:line">- DKH order of Properties : 0</scalar>
12              <scalar dataType="xsd:string" dictRef="x:line">- multipole moment operators</scalar>
13              <scalar dataType="xsd:string" dictRef="x:line">- electric potential operators</scalar>
14              <scalar dataType="xsd:string" dictRef="x:line">- contact operators</scalar>
15              <scalar dataType="xsd:string" dictRef="x:line">Atomic mean-field integrals</scalar>
16              <scalar dataType="xsd:string" dictRef="x:line">Cholesky decomposed two-electron repulsion integrals</scalar>
17              <scalar dataType="xsd:string" dictRef="x:line">- CD Threshold:   0.10E-05</scalar>
18           </list>
19        </module>
20    </comment>

Template definition

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