symmetry

Implementation level

Type	Status
CML extraction template
HTML5 representation

Template attributes

Attribute	Value
source	ADF log
id	symmetry
name	ADF Init symmetry parameters
pattern	\s*={10,}.*$\s*S& #92;sY\sM\sM\sE\sT\sR\sY\s,\s*E\sL\sE\sC\sT\sR\sO\sN\sS.*
endPattern	\s*$\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
 ***************************************************************************************************

Input

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

 Symmetry: NOSYM

 Irreducible Representations, including subspecies
 -------------------------------------------------
 A


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

 Total:   70 (Spin-A)  + 69 (Spin-B)

 Net Charge: -3 (Nuclei minus Electrons)
 Spin polar: 1 (Spin_A minus Spin_B electrons)

 Aufbau principle for MO occupations will be applied through SCF cycle no.     150
 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>

Output text

<comment class="example.output" id="symmetry2">
        <module cmlx:templateRef="symmetry">
            <scalar dataType="xsd:string" dictRef="a:symmetry">NOSYM</scalar>
            <scalar dataType="xsd:integer" dictRef="a:charge">-3</scalar>
            <scalar dataType="xsd:string" dictRef="a:spinPolarization">1</scalar>
        </module>
    </comment>

Template definition

<templateList>  <template pattern="\s*Symmetry:.*" endPattern=".*" endOffset="0">    <record>\s*Symmetry:{X,a:symmetry}</record>
        </template>  <template pattern="\s*Net\sCharge.*" endPattern=".*" endOffset="0">    <record>\s*Net\sCharge:{I,a:charge}\(Nuclei\sminus\sElectrons\).*</record>
        </template>  <template pattern="\s*Spin\spolar:.*" endPattern=".*" endOffset="0">    <record>.*Spin\spolar:{A,a:spinPolarization}\(Spin_A\sminus\sSpin_B\selectrons\).*</record>
        </template>
    </templateList>
<transform process="pullup" xpath=".//cml:scalar" repeat="2" />
<transform process="delete" xpath=".//cml:module" />