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fleur
fleur
Commits
33469411
Commit
33469411
authored
Jun 29, 2016
by
Daniel Wortmann
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Merge branch 'develop' of fleur-git:fleur into develop
parents
8da6c517
bd9f6e3e
Changes
32
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32 changed files
with
201 additions
and
1 deletion
+201
-1
TODO
TODO
+0
-1
inpgen/atom_input.f
inpgen/atom_input.f
+6
-0
inpgen/inpgen.f90
inpgen/inpgen.f90
+6
-0
inpgen/set_inp.f90
inpgen/set_inp.f90
+6
-0
io/calculator.f
io/calculator.f
+6
-0
io/cdn_read.F
io/cdn_read.F
+6
-0
io/eig66_da.F90
io/eig66_da.F90
+6
-0
io/eig66_data.F90
io/eig66_data.F90
+6
-0
io/eig66_hdf.F90
io/eig66_hdf.F90
+6
-0
io/eig66_io.F90
io/eig66_io.F90
+6
-0
io/inpnoco.F90
io/inpnoco.F90
+6
-0
io/write_gw.F
io/write_gw.F
+6
-0
io/xml/dropInputSchema.c
io/xml/dropInputSchema.c
+7
-0
io/xml/xmlInterfaceWrapper.c
io/xml/xmlInterfaceWrapper.c
+12
-0
io/xmlIntWrapFort.f90
io/xmlIntWrapFort.f90
+13
-0
io/xsf_io.f90
io/xsf_io.f90
+6
-0
juDFT/hdf_accessprp.F90
juDFT/hdf_accessprp.F90
+6
-0
juDFT/hdf_tools.F90
juDFT/hdf_tools.F90
+6
-0
juDFT/hdf_tools_attr.F90
juDFT/hdf_tools_attr.F90
+6
-0
juDFT/hdf_tools_exists.F90
juDFT/hdf_tools_exists.F90
+6
-0
juDFT/hdf_tools_misc.F90
juDFT/hdf_tools_misc.F90
+6
-0
juDFT/hdf_tools_rw.F90
juDFT/hdf_tools_rw.F90
+6
-0
juDFT/hdf_tools_rw_var.F90
juDFT/hdf_tools_rw_var.F90
+6
-0
juDFT/hdf_tools_stride.F90
juDFT/hdf_tools_stride.F90
+6
-0
juDFT/juDFT.F90
juDFT/juDFT.F90
+6
-0
juDFT/juDFT_env.h
juDFT/juDFT_env.h
+7
-0
juDFT/stop.F90
juDFT/stop.F90
+6
-0
juDFT/time.F90
juDFT/time.F90
+6
-0
ldau/sgaunt.f90
ldau/sgaunt.f90
+6
-0
ldau/u_ham.F90
ldau/u_ham.F90
+6
-0
ldau/u_setup.f90
ldau/u_setup.f90
+6
-0
ldau/v_mmp.F90
ldau/v_mmp.F90
+6
-0
No files found.
TODO
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33469411
...
...
@@ -2,6 +2,5 @@ List of BUGS/ things not tested or implemented:
-omp bug in vmtxc oder xcall
-Wannier part
-Hybrid functionals
-vdW
-one-dimensional code
inpgen/atom_input.f
View file @
33469411
!--------------------------------------------------------------------------------
! 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_atominput
use
m_juDFT
...
...
inpgen/inpgen.f90
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33469411
!--------------------------------------------------------------------------------
! 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.
!--------------------------------------------------------------------------------
PROGRAM
inpgen
!----------------------------------------------------------------------------+
! Set up a FLEUR inp-file from basic input data; for use and docu please !
...
...
inpgen/set_inp.f90
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33469411
!--------------------------------------------------------------------------------
! 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_setinp
use
m_juDFT
!---------------------------------------------------------------------
...
...
io/calculator.f
View file @
33469411
!--------------------------------------------------------------------------------
! 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_calculator
use
m_juDFT
!
...
...
io/cdn_read.F
View file @
33469411
!--------------------------------------------------------------------------------
! 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_cdnread
use
m_juDFT
!------------------------------------------------------------------------
...
...
io/eig66_da.F90
View file @
33469411
!--------------------------------------------------------------------------------
! 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_eig66_da
#include "juDFT_env.h"
! Do the IO of the eig-file in fortran direct-access
...
...
io/eig66_data.F90
View file @
33469411
!--------------------------------------------------------------------------------
! 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_eig66_data
#include "juDFT_env.h"
#ifdef CPP_HDF
...
...
io/eig66_hdf.F90
View file @
33469411
!--------------------------------------------------------------------------------
! 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_eig66_hdf
#include "juDFT_env.h"
!*****************************************************************
...
...
io/eig66_io.F90
View file @
33469411
!--------------------------------------------------------------------------------
! 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_eig66_io
#include "juDFT_env.h"
USE
m_eig66_data
...
...
io/inpnoco.F90
View file @
33469411
!--------------------------------------------------------------------------------
! 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_inpnoco
use
m_juDFT
!**********************************************************************
...
...
io/write_gw.F
View file @
33469411
!--------------------------------------------------------------------------------
! 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_writegw
CONTAINS
SUBROUTINE
write_gw
(
...
...
io/xml/dropInputSchema.c
View file @
33469411
/*--------------------------------------------------------------------------------
* 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.
*--------------------------------------------------------------------------------
*/
#include <stdio.h>
#include "inputSchema.h"
...
...
io/xml/xmlInterfaceWrapper.c
View file @
33469411
/*--------------------------------------------------------------------------------
* 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.
*--------------------------------------------------------------------------------
*/
/*
* Wrapper routines for XML IO - C side
* GM'16
*/
#include <stdio.h>
#include <assert.h>
#include <libxml/parser.h>
...
...
io/xmlIntWrapFort.f90
View file @
33469411
!--------------------------------------------------------------------------------
! 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.
!--------------------------------------------------------------------------------
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!
! Wrapper routines for XML IO - Fortran side
!
! GM'16
!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE
m_xmlIntWrapFort
CONTAINS
...
...
io/xsf_io.f90
View file @
33469411
!--------------------------------------------------------------------------------
! 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_xsf_io
USE
m_types
!-----------------------------------------------
...
...
juDFT/hdf_accessprp.F90
View file @
33469411
!--------------------------------------------------------------------------------
! 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_hdf_accessprp
USE
hdf5
#include "juDFT_env.h"
...
...
juDFT/hdf_tools.F90
View file @
33469411
!--------------------------------------------------------------------------------
! 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_hdf_tools
!-----------------------------------------------
! major rewrite of hdf_tools
...
...
juDFT/hdf_tools_attr.F90
View file @
33469411
!--------------------------------------------------------------------------------
! 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_hdf_tools1
!-----------------------------------------------
! major rewrite of hdf_tools!
...
...
juDFT/hdf_tools_exists.F90
View file @
33469411
!--------------------------------------------------------------------------------
! 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_hdf_tools3
!-----------------------------------------------
! major rewrite of hdf_tools
...
...
juDFT/hdf_tools_misc.F90
View file @
33469411
!--------------------------------------------------------------------------------
! 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_hdf_tools4
USE
hdf5
#include "juDFT_env.h"
...
...
juDFT/hdf_tools_rw.F90
View file @
33469411
!--------------------------------------------------------------------------------
! 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_hdf_tools2
#include "juDFT_env.h"
!-----------------------------------------------
...
...
juDFT/hdf_tools_rw_var.F90
View file @
33469411
!--------------------------------------------------------------------------------
! 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_hdf_tools6
!-----------------------------------------------
! major rewrite of hdf_tools
...
...
juDFT/hdf_tools_stride.F90
View file @
33469411
!--------------------------------------------------------------------------------
! 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_hdf_tools5
!-----------------------------------------------
! major rewrite of hdf_tools
...
...
juDFT/juDFT.F90
View file @
33469411
!--------------------------------------------------------------------------------
! 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_juDFT
USE
m_juDFT_stop
USE
m_juDFT_time
...
...
juDFT/juDFT_env.h
View file @
33469411
/*--------------------------------------------------------------------------------
* 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.
*--------------------------------------------------------------------------------
*/
!
The
default
is
to
call
timestart
only
if
requested
#define CPP_juDFT_timestart(name) call timestart(name,__FILE__,__LINE__)
#define CPP_juDFT_timestart_info(name)
...
...
juDFT/stop.F90
View file @
33469411
!--------------------------------------------------------------------------------
! 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_juDFT_stop
!-----------------------------------------------
! module to terminate Calculation, should be used instead
...
...
juDFT/time.F90
View file @
33469411
!--------------------------------------------------------------------------------
! 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_juDFT_time
!*****************************************************************
! DESC:Timer module for measuring the execution times of different
...
...
ldau/sgaunt.f90
View file @
33469411
!--------------------------------------------------------------------------------
! 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_sgaunt
CONTAINS
SUBROUTINE
sgaunt
(&
...
...
ldau/u_ham.F90
View file @
33469411
!--------------------------------------------------------------------------------
! 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_uham
USE
m_juDFT
!-------------------------------------------------------------------+
...
...
ldau/u_setup.f90
View file @
33469411
!--------------------------------------------------------------------------------
! 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_usetup
USE
m_juDFT
!-------------------------------------------------------------------+
...
...
ldau/v_mmp.F90
View file @
33469411
!--------------------------------------------------------------------------------
! 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_vmmp
! ************************************************************
! This subroutine calculates the potential matrix v^{s}_{m,m'}
...
...
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