ldau

Implementation level

Type

Status

CML extraction template

image1

HTML5 representation

image2
Template attributes

Attribute

Value

source

QuantumEspresso log

id

ldau

name

LDA+U calculation

pattern

^\s+Simplified\sLDA\+U\scalculation.*

endPattern

\s*

endOffset

1

xml:base

ldau.xml

Input

Simplified LDA+U calculation (l_max = 2) with parameters (eV):
atomic species    L          U    alpha       J0     beta
   Fe1            2     4.2000   0.0000   0.0000   0.0000
   Fe2            2     4.2000   0.0000   0.0000   0.0000

Output text

 1<comment class="example.output" id="ldau">
 2      <module cmlx:templateRef="ldau">
 3         <list cmlx:templateRef="ldau">
 4            <array dataType="xsd:string" dictRef="qex:specie" size="2">Fe1 Fe2</array>
 5            <array dataType="xsd:integer" dictRef="qex:l" size="2">2 2</array>
 6            <array dataType="xsd:double" dictRef="qex:u" size="2">4.2000 4.2000</array>
 7            <array dataType="xsd:double" dictRef="qex:alpha" size="2">0.0000 0.0000</array>
 8            <array dataType="xsd:double" dictRef="qex:j0" size="2">0.0000 0.0000</array>
 9            <array dataType="xsd:double" dictRef="qex:beta" size="2">0.0000 0.0000</array>
10         </list>
11      </module>
12    </comment>

Template definition

1<record repeat="2" />
2<record id="ldau" repeat="*" makeArray="true">{A,qex:specie}{I,qex:l}{F,qex:u}{F,qex:alpha}{F,qex:j0}{F,qex:beta}</record>
3<transform process="delete" xpath=".//cml:list[count(*) = 0]" />
4<transform process="delete" xpath=".//cml:list[count(*) = 0]" />