Commit 6f8a41aa authored by S.Rost's avatar S.Rost

Merge branch 'develop' of iffgit.fz-juelich.de:fleur/fleur into develop

parents 57fb7f28 c019e52f
This diff is collapsed.
......@@ -246,6 +246,7 @@ MODULE m_banddos_io
INTEGER(HID_T) :: jsymSpaceID, jsymSetID
INTEGER(HID_T) :: ksymSpaceID, ksymSetID
INTEGER(HID_T) :: bUWeightsSpaceID, bUWeightsSetID
INTEGER(HID_T) :: supercellSpaceID, supercellSetID
INTEGER :: hdfError, dimsInt(7)
......@@ -303,6 +304,14 @@ MODULE m_banddos_io
IF (banddos%unfoldband) THEN
CALL h5gcreate_f(fileID, '/bandUnfolding', bandUnfoldingGroupID, hdfError)
dims(:1)=(/3/)
dimsInt = dims
CALL h5screate_simple_f(1,dims(:1),supercellSpaceID,hdfError)
CALL h5dcreate_f(bandUnfoldingGroupID, "supercell", H5T_NATIVE_INTEGER, supercellSpaceID, supercellSetID, hdfError)
CALL h5sclose_f(supercellSpaceID,hdfError)
CALL io_write_integer1(supercellSetID,(/1/),dimsInt(:1),(/banddos%s_cell_x,banddos%s_cell_y,banddos%s_cell_z/))
CALL h5dclose_f(supercellSetID, hdfError)
dims(:3)=(/neigd,kpts%nkpt,input%jspins/)
dimsInt = dims
CALL h5screate_simple_f(3,dims(:3),bUWeightsSpaceID,hdfError)
......
......@@ -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"/>
......@@ -599,6 +600,19 @@
<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]"/>
......
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