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fleur
fleur
Commits
cff660e8
Commit
cff660e8
authored
Nov 14, 2018
by
Gregor Michalicek
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Adapt FleurInputSchema.xsd to the future implementation of multiple k point sets
parent
ec7b7eee
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2
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2 changed files
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1439 additions
and
1327 deletions
+1439
-1327
io/xml/FleurInputSchema.xsd
io/xml/FleurInputSchema.xsd
+26
-1
io/xml/inputSchema.h.backup
io/xml/inputSchema.h.backup
+1413
-1326
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io/xml/FleurInputSchema.xsd
View file @
cff660e8
...
...
@@ -523,6 +523,7 @@
<xsd:element
name=
"kPointList"
type=
"KPointListType"
/>
<xsd:element
name=
"kPointDensity"
type=
"KPointDensityType"
/>
</xsd:choice>
<xsd:element
maxOccurs=
"unbounded"
minOccurs=
"0"
name=
"altKPointSet"
type=
"AltKPointSetType"
/>
</xsd:sequence>
<xsd:attribute
name=
"valenceElectrons"
type=
"xsd:string"
use=
"optional"
/>
<xsd:attribute
default=
"hist"
name=
"mode"
type=
"BZIntegrationModeEnum"
use=
"optional"
/>
...
...
@@ -598,7 +599,20 @@
<xsd:attribute
name=
"maxEnergy"
type=
"xsd:string"
use=
"required"
/>
<xsd:attribute
name=
"sigma"
type=
"xsd:string"
use=
"required"
/>
</xsd:complexType>
<xsd:complexType
name=
"AltKPointSetType"
>
<xsd:sequence>
<xsd:choice>
<xsd:element
name=
"kPointMesh"
type=
"KPointMeshType"
/>
<xsd:element
name=
"kPointCount"
type=
"KPointCountType"
/>
<xsd:element
name=
"kPointList"
type=
"KPointListType"
/>
<xsd:element
name=
"kPointDensity"
type=
"KPointDensityType"
/>
<xsd:element
name=
"kPointListFile"
type=
"KPointListFileType"
/>
</xsd:choice>
</xsd:sequence>
<xsd:attribute
name=
"purpose"
type=
"KPointSetPurposeEnum"
use=
"required"
/>
</xsd:complexType>
<xsd:complexType
name=
"KPointMeshType"
>
<xsd:attribute
name=
"nx"
type=
"xsd:positiveInteger"
use=
"required"
/>
<xsd:attribute
name=
"ny"
type=
"xsd:positiveInteger"
use=
"required"
/>
...
...
@@ -630,6 +644,10 @@
<xsd:attribute
name=
"gamma"
type=
"FleurBool"
use=
"required"
/>
</xsd:complexType>
<xsd:complexType
name=
"KPointListFileType"
>
<xsd:attribute
name=
"filename"
type=
"xsd:string"
use=
"required"
/>
</xsd:complexType>
<xsd:complexType
name=
"SpecialPointType"
>
<xsd:simpleContent>
<xsd:extension
base=
"String3DVecType"
>
...
...
@@ -901,6 +919,13 @@
</xsd:restriction>
</xsd:simpleType>
<xsd:simpleType
name=
"KPointSetPurposeEnum"
>
<xsd:restriction
base=
"xsd:string"
>
<xsd:enumeration
value=
"bands"
/>
<xsd:enumeration
value=
"GW"
/>
</xsd:restriction>
</xsd:simpleType>
<xsd:simpleType
name=
"NobleGasConfigEnum"
>
<xsd:restriction
base=
"xsd:string"
>
<xsd:enumeration
value=
"[He]"
/>
...
...
io/xml/inputSchema.h.backup
View file @
cff660e8
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