symmetry

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source ADF log
id symmetry
name ADF Init symmetry parameters
pattern \s*={ 10,}.*$s*SsYsMsMsEsTsRsYs,s*EsLsEsCsTsRsOsNsS.*
endPattern \s*$s*={10,}.*
endPattern2 \s**{10,}.*
endPattern3 ~
endOffset 0
repeat *
xml:base runtype/symmetry.xml

Input.

 =====================================
 S Y M M E T R Y ,   E L E C T R O N S
 =====================================

 Symmetry: D(4H)

 Irreducible Representations, including subspecies
 -------------------------------------------------
 A1.g
 A2.g
 B1.g
 B2.g
 E1.g:1  E1.g:2
 A1.u
 A2.u
 B1.u
 B2.u
 E1.u:1  E1.u:2


 Configuration of Valence Electrons
 ==================================
 ( determined in the SCF procedure )

 Total:   476

 Net Charge: -4 (Nuclei minus Electrons)

 Aufbau principle for MO occupations will be applied through SCF cycle no.      30
 Thereafter, the program will assign electrons to MOs that are spatially
 similar to the occupied MOs in a "reference" cycle ("KeepOrbitals").
 The reference cycle is always the PREVIOUS cycle: it will evolve with
 the SCF procedure.
1
 ***************************************************************************************************

Output text.

<comment class="example.output" id="symmetry">
        <module cmlx:templateRef="symmetry">
            <scalar dataType="xsd:string" dictRef="a:symmetry">T(D)</scalar>
            <scalar dataType="xsd:string" dictRef="a:charge">-4</scalar>
        </module>
    </comment>

Template definition.

<templateList>  <template pattern="\s*Symmetry:.*" endPattern=".*">    <record>\s*Symmetry:{X,a:symmetry}</record>
        </template>  <template pattern="\s*Net\sCharge.*" endPattern=".*">    <record>\s*Net\sCharge:{I,a:charge}\(Nuclei\sminus\sElectrons\).*</record>
        </template>
    </templateList>
<transform process="pullup" xpath=".//cml:scalar" repeat="2" />
<transform process="delete" xpath=".//cml:module" />