exchange.correlation

Implementation level

Type

Status

CML extraction template

image1

HTML5 representation

image2
Template attributes

Attribute

Value

source

VASP outcar

id

exchange.correlation

name

Exchange correlation treatment

pattern

\s*Exchange\scorrelation\streatment:\s*

endPattern

\s*

xml:base

incar/exchange.correlation.xml

Input

Exchange correlation treatment:
  GGA     =    PE    GGA type
  LEXCH   =     8    internal setting for exchange type
  VOSKOWN=      0    Vosko Wilk Nusair interpolation
  LHFCALC =     F    Hartree Fock is set to
  LHFONE  =     F    Hartree Fock one center treatment
  AEXX    =    0.0000 exact exchange contribution

Output text

 1<comment class="example.output" id="exchange.correlation">
 2        <module cmlx:templateRef="exchange.correlation">
 3            <module>
 4               <list cmlx:templateRef="missingID">
 5                  <scalar dataType="xsd:string" dictRef="v:gga">PE</scalar>
 6               </list>
 7            </module>
 8            <module cmlx:templateRef="parameter">
 9               <list cmlx:templateRef="missingID">
10                  <list>
11                     <scalar dataType="xsd:string" dictRef="v:lexch">8</scalar>
12                  </list>
13               </list>
14            </module>
15            <module cmlx:templateRef="parameter">
16               <list cmlx:templateRef="missingID">
17                  <list>
18                     <scalar dataType="xsd:string" dictRef="v:voskown">0</scalar>
19                  </list>
20               </list>
21            </module>
22            <module cmlx:templateRef="LHFCALC">
23               <list cmlx:templateRef="missingID">
24                  <scalar dataType="xsd:boolean" dictRef="v:lhfcalc">false</scalar>
25               </list>
26            </module>
27            <module cmlx:templateRef="parameter">
28               <list cmlx:templateRef="missingID">
29                  <list>
30                     <scalar dataType="xsd:string" dictRef="v:lhfone">F</scalar>
31                  </list>
32               </list>
33            </module>
34            <module cmlx:templateRef="AEXX">
35               <list cmlx:templateRef="missingID">
36                  <scalar dataType="xsd:double" dictRef="v:aexx">0.0000</scalar>
37               </list>
38            </module>
39         </module>
40    </comment>

Template definition

1<templateList>  <template pattern="\s+GGA\s+.*" endPattern=".*" endPattern2="~">    <record>\s+GGA\s+.*={A,v:gga}.*</record>
2        </template>  <template id="LHFCALC" pattern="\s+LHFCALC\s+.*" endPattern=".*" endPattern2="~">    <record>\s+LHFCALC\s+.*={B,v:lhfcalc}.*</record>
3        </template>  <template id="HFSCREEN" pattern="\s+HFSCREEN\s*.*" endPattern=".*" endPattern2="~">    <record>\s+HFSCREEN\s*.*={E,v:hfscreen}.*</record>
4        </template>  <template id="AEXX" pattern="\s+AEXX\s*.*" endPattern=".*" endPattern2="~">    <record>\s+AEXX\s*.*={E,v:aexx}.*</record>
5        </template>  <template id="AGGAX" pattern="\s+AGGAX\s*.*" endPattern=".*" endPattern2="~">    <record>\s+AGGAX\s*.*={E,v:aggax}.*</record>
6        </template>  <template id="ALDAC" pattern="\s+ALDAC\s*.*" endPattern=".*" endPattern2="~">    <record>\s+AGGAX\s*.*={E,v:aldac}.*</record>
7        </template>  <template id="parameter" pattern=".*=.*" endPattern=".*" endPattern2="~" repeat="*">    <record>\s+{A,x:parameter}={A,x:value}{X,x:description}</record>    <transform process="addAttribute" xpath=".//cml:scalar[@dictRef='x:value']" name="dictRef" value="$string(concat('v:' , lower-case(preceding-sibling::cml:scalar[@dictRef='x:parameter']/text())))" />    <transform process="delete" xpath=".//cml:scalar[@dictRef='x:description']" />    <transform process="delete" xpath=".//cml:scalar[@dictRef='x:parameter']" />
8        </template>
9    </templateList>