Commit fffce819 authored by Daniel Wortmann's avatar Daniel Wortmann

Merge branch 'develop' of fleur-git:fleur into develop

parents ea0d8527 d454b2dd
......@@ -54,6 +54,7 @@
<xsd:element maxOccurs="unbounded" minOccurs="0" name="coreStates" type="OutCoreStatesType"/>
<xsd:element maxOccurs="1" minOccurs="0" name="allElectronCharges" type="ChargeDensityType"/>
<xsd:element maxOccurs="1" minOccurs="0" name="magneticMomentsInMTSpheres" type="MTMagneticMomentsType"/>
<xsd:element maxOccurs="1" minOccurs="0" name="totalForcesOnRepresentativeAtoms" type="OutTotalForcesType"/>
<xsd:element maxOccurs="1" minOccurs="0" name="totalEnergy" type="TotalEnergyType"/>
<xsd:element maxOccurs="1" minOccurs="0" name="densityConvergence" type="DensityConvergenceType"/>
<xsd:element maxOccurs="1" minOccurs="0" name="timing" type="TimingType"/>
......@@ -188,6 +189,24 @@
<xsd:attribute name="weight" type="xsd:double" use="required"/>
</xsd:complexType>
<xsd:complexType name="OutTotalForcesType">
<xsd:sequence>
<xsd:element maxOccurs="unbounded" minOccurs="0" name="forceTotal" type="ForceTotalType"/>
</xsd:sequence>
<xsd:attribute name="units" type="xsd:string" use="optional"/>
</xsd:complexType>
<xsd:complexType name="ForceTotalType">
<xsd:attribute name="atomType" type="xsd:integer" use="required"/>
<xsd:attribute name="x" type="xsd:double" use="required"/>
<xsd:attribute name="y" type="xsd:double" use="required"/>
<xsd:attribute name="z" type="xsd:double" use="required"/>
<xsd:attribute name="F_x" type="xsd:double" use="required"/>
<xsd:attribute name="F_y" type="xsd:double" use="required"/>
<xsd:attribute name="F_z" type="xsd:double" use="required"/>
<xsd:attribute name="units" type="xsd:string" use="optional"/>
</xsd:complexType>
<xsd:complexType name="TotalEnergyType">
<xsd:sequence maxOccurs="unbounded">
<xsd:element maxOccurs="1" minOccurs="0" name="sumOfEigenvalues" type="SumOfEigenvaluesType"/>
......
!--------------------------------------------------------------------------------
! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! This file is part of FLEUR and available as free software under the conditions
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------
! Provides all procedures needed to implement the HSE-exchange functional
! within a FLAPW framework
! Author: M. Schlipf 2009
......
!--------------------------------------------------------------------------------
! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! This file is part of FLEUR and available as free software under the conditions
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------
MODULE m_trafo
CONTAINS
......
!--------------------------------------------------------------------------------
! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! This file is part of FLEUR and available as free software under the conditions
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------
MODULE m_xcall
use m_juDFT
!***********************************************************************
......
!--------------------------------------------------------------------------------
! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! This file is part of FLEUR and available as free software under the conditions
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------
MODULE m_xcallg
use m_juDFT
......
!--------------------------------------------------------------------------------
! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! This file is part of FLEUR and available as free software under the conditions
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------
MODULE m_xcbh
use m_juDFT
!-----------------------------------------------------------------------
......
!--------------------------------------------------------------------------------
! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! This file is part of FLEUR and available as free software under the conditions
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------
MODULE m_xcpz
use m_juDFT
!-----------------------------------------------------------------------
......
!--------------------------------------------------------------------------------
! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! This file is part of FLEUR and available as free software under the conditions
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------
MODULE m_xcvwn
use m_juDFT
!-----------------------------------------------------------------------
......
!--------------------------------------------------------------------------------
! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! This file is part of FLEUR and available as free software under the conditions
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------
MODULE m_xcwgn
!-----------------------------------------------------------------------
! Called in case of icorr=1 : non-spinpolarized exchange-correlation
......
!--------------------------------------------------------------------------------
! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! This file is part of FLEUR and available as free software under the conditions
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------
MODULE m_xcxal
use m_juDFT
!-----------------------------------------------------------------------
......
Markdown is supported
0% or
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment