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symmetry-d3e2154.rst

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symmetry

Implementation level
Type Status
CML extraction template image1
HTML5 representation image2
Template attributes
Attribute Value
source ADF log
id symmetry
name ADF Init symmetry parameters
pattern \s*={10,}.$\sS& #92;sY\sM\sM\sE\sT\sR\sY\s,\s*E\sL\sE\sC\sT\sR\sO\sN\sS.*
endPattern \s*$\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" />