environ
Type |
Status |
|---|---|
CML extraction template |
|
HTML5 representation |
|
Attribute |
Value |
|---|---|
source |
QuantumEspresso log |
id |
environ |
name |
Environ module |
pattern |
\s*Environ\sModule.* |
endPattern |
.*=.*[a-zA-Z0-9]+.*$\s* |
xml:base |
initialization/environ.xml |
Input
Environ Module
==============
Please cite
"O. Andreussi, I. Dabo and N. Marzari, J. Chem. Phys. 136, 064102 (2012);"
in publications or presentations arising from this work.
compensation onset threshold = 0.1000E+00
switching function adopted = SCCS
density limit for vacuum region = 0.5000E-02
density limit for bulk solvent = 0.1000E-03
static permittivity = 78.30
epsilon calculation mode = electronic
type of numerical differentiator = central diff.
number of points in num. diff. = 2
required accuracy = 0.1000E-10
linear mixing parameter = 0.60
surface tension in input (dyn/cm) = 50.00
surface tension in internal units = 0.6423E-04
delta parameter for surface depth = 0.1000E-04
external pressure in input (GPa) = -0.35
external pressure in inter. units = -0.2379E-04
Output text
1<comment class="example.output" id="environ">
2 <module cmlx:templateRef="environ">
3 <list cmlx:templateRef="cite">
4 <scalar dataType="xsd:string" dictRef="qex:environ.citation">"O. Andreussi, I. Dabo and N. Marzari, J. Chem. Phys. 136, 064102 (2012);"</scalar>
5 <scalar dataType="xsd:string" dictRef="qex:environ.citation">in publications or presentations arising from this work.</scalar>
6 </list>
7 <list>
8 <scalar dataType="xsd:string" dictRef="cc:parameter">compensation onset threshold</scalar>
9 <scalar dataType="xsd:string" dictRef="cc:value">0.1000E+00</scalar>
10 </list>
11 <list>
12 <scalar dataType="xsd:string" dictRef="cc:parameter">switching function adopted</scalar>
13 <scalar dataType="xsd:string" dictRef="cc:value">SCCS</scalar>
14 </list>
15 <list>
16 <scalar dataType="xsd:string" dictRef="cc:parameter">density limit for vacuum region</scalar>
17 <scalar dataType="xsd:string" dictRef="cc:value">0.5000E-02</scalar>
18 </list>
19 <list>
20 <scalar dataType="xsd:string" dictRef="cc:parameter">density limit for bulk solvent</scalar>
21 <scalar dataType="xsd:string" dictRef="cc:value">0.1000E-03</scalar>
22 </list>
23 <list>
24 <scalar dataType="xsd:string" dictRef="cc:parameter">static permittivity</scalar>
25 <scalar dataType="xsd:string" dictRef="cc:value" units="si:k">298.87222246132</scalar>
26 </list>
27 <list>
28 <scalar dataType="xsd:string" dictRef="cc:parameter">epsilon calculation mode</scalar>
29 <scalar dataType="xsd:string" dictRef="cc:value">electronic</scalar>
30 </list>
31 <list>
32 <scalar dataType="xsd:string" dictRef="cc:parameter">type of numerical differentiator</scalar>
33 <scalar dataType="xsd:string" dictRef="cc:value">central diff.</scalar>
34 </list>
35 <list>
36 <scalar dataType="xsd:string" dictRef="cc:parameter">number of points in num. diff.</scalar>
37 <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
38 </list>
39 <list>
40 <scalar dataType="xsd:string" dictRef="cc:parameter">required accuracy</scalar>
41 <scalar dataType="xsd:string" dictRef="cc:value">0.1000E-10</scalar>
42 </list>
43 <list>
44 <scalar dataType="xsd:string" dictRef="cc:parameter">linear mixing parameter</scalar>
45 <scalar dataType="xsd:string" dictRef="cc:value">0.60</scalar>
46 </list>
47 <list>
48 <scalar dataType="xsd:string" dictRef="cc:parameter">surface tension in input (dyn/cm)</scalar>
49 <scalar dataType="xsd:string" dictRef="cc:value">50.00</scalar>
50 </list>
51 <list>
52 <scalar dataType="xsd:string" dictRef="cc:parameter">surface tension in internal units</scalar>
53 <scalar dataType="xsd:string" dictRef="cc:value">0.6423E-04</scalar>
54 </list>
55 <list>
56 <scalar dataType="xsd:string" dictRef="cc:parameter">delta parameter for surface depth</scalar>
57 <scalar dataType="xsd:string" dictRef="cc:value">0.1000E-04</scalar>
58 </list>
59 <list>
60 <scalar dataType="xsd:string" dictRef="cc:parameter">external pressure in input</scalar>
61 <scalar dataType="xsd:string" dictRef="cc:value" units="nonsi:atm">-3454.231433506</scalar>
62 </list>
63 </module>
64 </comment>
Template definition
1<record repeat="4" />
2<record repeat="2" id="cite">{X,qex:environ.citation}</record>
3<record repeat="1" />
4<record repeat="*">{X,cc:parameter}={X,cc:value}</record>
5<transform process="pullup" xpath=".//cml:list[child::cml:scalar and not(@cmlx:templateRef='cite')]" />
6<transform process="operateScalar" xpath=".//cml:scalar[@dictRef='cc:parameter' and text() = 'static permittivity']/following-sibling::cml:scalar[@dictRef='cc:value']" args="operator=add operand=459.67" />
7<transform process="operateScalar" xpath=".//cml:scalar[@dictRef='cc:parameter' and text() = 'static permittivity']/following-sibling::cml:scalar[@dictRef='cc:value']" args="operator=multiply operand=0.555555556" />
8<transform process="addUnits" xpath=".//cml:scalar[@dictRef='cc:parameter' and text() = 'static permittivity']/following-sibling::cml:scalar[@dictRef='cc:value']" value="si:k" />
9<transform process="operateScalar" xpath=".//cml:scalar[@dictRef='cc:parameter' and contains(text(), 'external pressure in input (GPa)')]/following-sibling::cml:scalar[@dictRef='cc:value']" args="operator=multiply operand=9869.23266716" />
10<transform process="addUnits" xpath=".//cml:scalar[@dictRef='cc:parameter' and contains(text(), 'external pressure in input (GPa)')]/following-sibling::cml:scalar[@dictRef='cc:value']" value="nonsi:atm" />
11<transform process="setValue" xpath=".//cml:scalar[@dictRef='cc:parameter' and contains(text(), 'external pressure in input (GPa)')]" value="external pressure in input" />
12<transform process="delete" xpath=".//cml:list[count(*) = 0]" />
13<transform process="delete" xpath=".//cml:list[count(*) = 0]" />