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fleur
fleur
Commits
54a47cb1
Commit
54a47cb1
authored
Sep 18, 2018
by
Daniel Wortmann
Browse files
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Plain Diff
Merge branch 'k-refactor' into develop
parents
8a8cfe1f
7a600f2a
Changes
43
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43 changed files
with
264 additions
and
133 deletions
+264
-133
cmake/Files_and_Targets.txt
cmake/Files_and_Targets.txt
+7
-6
init/CMakeLists.txt
init/CMakeLists.txt
+1
-19
init/old_inp/apws_dim.f90
init/old_inp/apws_dim.f90
+0
-0
init/postprocessInput.F90
init/postprocessInput.F90
+0
-2
juDFT/init.F90
juDFT/init.F90
+3
-0
juDFT/stop.F90
juDFT/stop.F90
+1
-0
kpoints/CMakeLists.txt
kpoints/CMakeLists.txt
+23
-0
kpoints/bravais.f
kpoints/bravais.f
+0
-0
kpoints/brzone.f
kpoints/brzone.f
+0
-0
kpoints/brzone2.f90
kpoints/brzone2.f90
+0
-0
kpoints/divi.f
kpoints/divi.f
+0
-0
kpoints/fulstar.f
kpoints/fulstar.f
+0
-0
kpoints/gen_bz.F90
kpoints/gen_bz.F90
+0
-0
kpoints/gkptwgt.f90
kpoints/gkptwgt.f90
+0
-0
kpoints/julia.f90
kpoints/julia.f90
+0
-0
kpoints/kpoints.f90
kpoints/kpoints.f90
+0
-0
kpoints/kprep.f
kpoints/kprep.f
+0
-0
kpoints/kptgen_hybrid.f
kpoints/kptgen_hybrid.f
+0
-0
kpoints/kptmop.f
kpoints/kptmop.f
+0
-0
kpoints/kpttet.f
kpoints/kpttet.f
+0
-0
kpoints/kvecon.f
kpoints/kvecon.f
+0
-0
kpoints/od_kptsgen.f
kpoints/od_kptsgen.f
+0
-0
kpoints/ordstar.f
kpoints/ordstar.f
+0
-0
kpoints/tetcon.f
kpoints/tetcon.f
+0
-0
kpoints/unfoldBandKPTS.f90
kpoints/unfoldBandKPTS.f90
+0
-0
main/CMakeLists.txt
main/CMakeLists.txt
+1
-1
main/fleur_help.F90
main/fleur_help.F90
+197
-0
main/fleur_help.f90
main/fleur_help.f90
+0
-77
tests/tests/Bi2Te3XML/test.run1
tests/tests/Bi2Te3XML/test.run1
+1
-1
tests/tests/CuBandXML/test.run1
tests/tests/CuBandXML/test.run1
+1
-1
tests/tests/CuBulkLibXC/test.run1
tests/tests/CuBulkLibXC/test.run1
+1
-1
tests/tests/CuBulkXML/test.run1
tests/tests/CuBulkXML/test.run1
+1
-1
tests/tests/CuDOSXML/test.run1
tests/tests/CuDOSXML/test.run1
+1
-1
tests/tests/Fe_1lXML/test.run1
tests/tests/Fe_1lXML/test.run1
+1
-1
tests/tests/Fe_1l_SOCXML/test.run1
tests/tests/Fe_1l_SOCXML/test.run1
+1
-1
tests/tests/Fe_bctXML/test.run1
tests/tests/Fe_bctXML/test.run1
+1
-1
tests/tests/Fe_bct_LibXC/test.run1
tests/tests/Fe_bct_LibXC/test.run1
+1
-1
tests/tests/Fe_bct_SOCXML/test.run1
tests/tests/Fe_bct_SOCXML/test.run1
+1
-1
tests/tests/Fe_fccXML/test.run1
tests/tests/Fe_fccXML/test.run1
+1
-1
tests/tests/NiO_ldauXML/test.run1
tests/tests/NiO_ldauXML/test.run1
+1
-1
tests/tests/PTO-SOCXML/test.run1
tests/tests/PTO-SOCXML/test.run1
+1
-1
tests/tests/PTOXML/test.run1
tests/tests/PTOXML/test.run1
+1
-1
types/types_kpts.f90
types/types_kpts.f90
+17
-14
No files found.
cmake/Files_and_Targets.txt
View file @
54a47cb1
...
...
@@ -37,6 +37,7 @@ include(wannier/CMakeLists.txt)
include(wannier/uhu/CMakeLists.txt)
include(forcetheorem/CMakeLists.txt)
include(rdmft/CMakeLists.txt)
include(kpoints/CMakeLists.txt)
include(tests/tests_old.cmake)
...
...
@@ -48,19 +49,19 @@ inpgen/atom_sym.f inpgen/generator.f inpgen/read_record.f inpgen/soc_or_ssdw.f i
inpgen/bravais_symm.f inpgen/set_atom_core.f inpgen/spg_gen.f global/triang.f
inpgen/lapw_input.f inpgen/struct_input.f inpgen/write_struct.f
io/calculator.f global/ss_sym.f global/soc_sym.f math/inv3.f io/rw_symfile.f
global/sort.f
init/kptgen_hybrid.f init/od_kptsgen.f init/bravais.f init/divi.f init
/brzone.f
init/kptmop.f init/kpttet.f init/bandstr1.F init/ordstar.f init/fulstar.f init
/kprep.f
init/tetcon.f init
/kvecon.f init/boxdim.f math/ylm4.f global/radsra.f math/intgr.F global/differ.f math/inwint.f
global/sort.f
kpoints/kptgen_hybrid.f kpoints/od_kptsgen.f kpoints/bravais.f kpoints/divi.f kpoints
/brzone.f
kpoints/kptmop.f kpoints/kpttet.f init/bandstr1.F kpoints/ordstar.f kpoints/fulstar.f kpoints
/kprep.f
kpoints/tetcon.f kpoints
/kvecon.f init/boxdim.f math/ylm4.f global/radsra.f math/intgr.F global/differ.f math/inwint.f
math/outint.f xc-pot/gaunt.f math/grule.f
)
set(inpgen_F90 ${inpgen_F90} global/constants.f90 io/xsf_io.f90
eigen/vec_for_lo.f90 eigen/orthoglo.F90 juDFT/usage_data.F90
global/enpara.f90 global/chkmt.f90 inpgen/inpgen.f90 inpgen/set_inp.f90 inpgen/inpgen_help.f90 io/rw_inp.f90 juDFT/juDFT.F90 global/find_enpara.f90 inpgen/closure.f90
juDFT/info.F90 juDFT/stop.F90 juDFT/args.F90 juDFT/time.F90 juDFT/init.F90 juDFT/sysinfo.F90 io/w_inpXML.f90
init
/julia.f90 global/utility.F90
init/compile_descr.F90
init/kpoints.f90 io/xmlOutput.F90 init
/brzone2.f90 cdn/slab_dim.f90 cdn/slabgeom.f90 dos/nstm3.f90 cdn/int_21.f90
juDFT/info.F90 juDFT/stop.F90 juDFT/args.F90 juDFT/time.F90 juDFT/init.F90 juDFT/sysinfo.F90 io/w_inpXML.f90
kpoints
/julia.f90 global/utility.F90
init/compile_descr.F90
kpoints/kpoints.f90 io/xmlOutput.F90 kpoints
/brzone2.f90 cdn/slab_dim.f90 cdn/slabgeom.f90 dos/nstm3.f90 cdn/int_21.f90
cdn/int_21lo.f90 cdn_mt/rhomt21.f90 cdn_mt/rhonmt21.f90 force/force_a21.F90 force/force_a21_lo.f90 force/force_a21_U.f90 force/force_a12.f90
eigen/tlmplm_store.F90
init
/unfoldBandKPTS.f90)
eigen/tlmplm_store.F90
kpoints
/unfoldBandKPTS.f90)
set(fleur_SRC ${fleur_F90} ${fleur_F77})
...
...
init/CMakeLists.txt
View file @
54a47cb1
set
(
fleur_F77
${
fleur_F77
}
init/bandstr1.F
init/boxdim.f
init/bravais.f
init/brzone.f
init/convn_dim.f
init/divi.f
init/old_inp/first_glance.f
init/fulstar.f
init/gtest.f
init/ifft235.f
init/kprep.f
init/kptgen_hybrid.f
init/kptmop.f
init/kpttet.f
init/kvecon.f
init/lhcal.f
init/local_sym.f
init/mod_symdata.f
init/od_chisym.f
init/od_kptsgen.f
init/ordstar.f
init/prp_xcfft_box.f
init/ptsym.f
init/spg2set.f
init/spgrot.f
init/strgn_dim.F
init/tetcon.f
)
set
(
fleur_F90
${
fleur_F90
}
init/compile_descr.F90
init/kpoints.f90
init/apws_dim.f90
init/old_inp/apws_dim.f90
init/checks.F90
init/old_inp/dimen7.F90
init/old_inp/dimens.F90
init/efield.f90
init/gen_bz.F90
init/gen_map.f90
init/gkptwgt.f90
init/old_inp/inped.F90
init/inpeig.f90
init/old_inp/inpeig_dim.f90
init/julia.f90
init/mapatom.F90
init/od_mapatom.F90
init/od_strgn1.f90
...
...
@@ -52,10 +36,8 @@ init/setlomap.F90
init/old_inp/setup.f90
init/stepf.F90
init/strgn.f90
init/brzone2.f90
init/postprocessInput.F90
init/initParallelProcesses.F90
init/old_inp/fleur_init_old.F90
init/lapw_dim.F90
init/unfoldBandKPTS.f90
)
init/apws_dim.f90
→
init/
old_inp/
apws_dim.f90
View file @
54a47cb1
File moved
init/postprocessInput.F90
View file @
54a47cb1
...
...
@@ -15,7 +15,6 @@ SUBROUTINE postprocessInput(mpi,input,field,sym,stars,atoms,vacuum,obsolete,kpts
USE
m_juDFT
USE
m_types
USE
m_constants
USE
m_julia
USE
m_lapwdim
USE
m_ylm
USE
m_convndim
...
...
@@ -35,7 +34,6 @@ SUBROUTINE postprocessInput(mpi,input,field,sym,stars,atoms,vacuum,obsolete,kpts
USE
m_convn
USE
m_efield
USE
m_od_mapatom
USE
m_kptgen_hybrid
USE
m_od_kptsgen
USE
m_gen_bz
USE
m_nocoInputCheck
...
...
juDFT/init.F90
View file @
54a47cb1
...
...
@@ -61,6 +61,9 @@
WRITE
(
*
,
*
)
"Please check and report if you believe you found a bug"
CALL
writetimes
()
CALL
PRINT_memory_info
()
#ifdef CPP_MPI
CALL
MPI_ABORT
(
MPI_COMM_WORLD
,
error
,
ierr
)
#endif
STOP
"Signal"
intel_signal_handler
=
0
END
FUNCTION
intel_signal_handler
...
...
juDFT/stop.F90
View file @
54a47cb1
...
...
@@ -176,6 +176,7 @@ CONTAINS
CALL
endXMLOutput
()
END
IF
END
IF
IF
(
TRIM
(
message
)
==
""
)
STOP
! simple stop if no end message is given
WRITE
(
0
,
*
)
WRITE
(
0
,
*
)
"*****************************************"
WRITE
(
0
,
*
)
"Run finished successfully"
...
...
kpoints/CMakeLists.txt
0 → 100644
View file @
54a47cb1
set
(
fleur_F77
${
fleur_F77
}
kpoints/bravais.f
kpoints/brzone.f
kpoints/divi.f
kpoints/fulstar.f
kpoints/kprep.f
kpoints/kptgen_hybrid.f
kpoints/kptmop.f
kpoints/kpttet.f
kpoints/kvecon.f
kpoints/od_kptsgen.f
kpoints/ordstar.f
kpoints/tetcon.f
)
set
(
fleur_F90
${
fleur_F90
}
kpoints/gkptwgt.f90
kpoints/julia.f90
kpoints/kpoints.f90
kpoints/unfoldBandKPTS.f90
kpoints/gen_bz.F90
kpoints/brzone2.f90
)
init
/bravais.f
→
kpoints
/bravais.f
View file @
54a47cb1
File moved
init
/brzone.f
→
kpoints
/brzone.f
View file @
54a47cb1
File moved
init
/brzone2.f90
→
kpoints
/brzone2.f90
View file @
54a47cb1
File moved
init
/divi.f
→
kpoints
/divi.f
View file @
54a47cb1
File moved
init
/fulstar.f
→
kpoints
/fulstar.f
View file @
54a47cb1
File moved
init
/gen_bz.F90
→
kpoints
/gen_bz.F90
View file @
54a47cb1
File moved
init
/gkptwgt.f90
→
kpoints
/gkptwgt.f90
View file @
54a47cb1
File moved
init
/julia.f90
→
kpoints
/julia.f90
View file @
54a47cb1
File moved
init
/kpoints.f90
→
kpoints
/kpoints.f90
View file @
54a47cb1
File moved
init
/kprep.f
→
kpoints
/kprep.f
View file @
54a47cb1
File moved
init
/kptgen_hybrid.f
→
kpoints
/kptgen_hybrid.f
View file @
54a47cb1
File moved
init
/kptmop.f
→
kpoints
/kptmop.f
View file @
54a47cb1
File moved
init
/kpttet.f
→
kpoints
/kpttet.f
View file @
54a47cb1
File moved
init
/kvecon.f
→
kpoints
/kvecon.f
View file @
54a47cb1
File moved
init
/od_kptsgen.f
→
kpoints
/od_kptsgen.f
View file @
54a47cb1
File moved
init
/ordstar.f
→
kpoints
/ordstar.f
View file @
54a47cb1
File moved
init
/tetcon.f
→
kpoints
/tetcon.f
View file @
54a47cb1
File moved
init
/unfoldBandKPTS.f90
→
kpoints
/unfoldBandKPTS.f90
View file @
54a47cb1
File moved
main/CMakeLists.txt
View file @
54a47cb1
...
...
@@ -5,7 +5,7 @@ main/cdngen.F90
main/fleur.F90
main/fleur_init.F90
main/fleur_job.F90
main/fleur_help.
f
90
main/fleur_help.
F
90
main/fleur_info.f90
main/mix.F90
main/optional.F90
...
...
main/fleur_help.F90
0 → 100644
View file @
54a47cb1
!--------------------------------------------------------------------------------
! 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_fleur_help
IMPLICIT
NONE
PRIVATE
TYPE
t_fleur_param
INTEGER
::
TYPE
CHARACTER
(
len
=
20
)
::
name
CHARACTER
(
len
=
200
)
::
desc
CHARACTER
(
len
=
200
)
::
values
END
TYPE
t_fleur_param
#ifdef CPP_HDF
INTEGER
,
PARAMETER
::
no_params
=
20
#else
INTEGER
,
PARAMETER
::
no_params
=
16
#endif
TYPE
(
t_fleur_param
)
::
fleur_param
(
no_params
)
=
(/&
!Input options
t_fleur_param
(
0
,
"-toXML"
,
"Convert an old 'inp' file into the new XML format"
,
""
),&
t_fleur_param
(
1
,
"-xmlXpath"
,
"modify the xml-xpath of the inp.xml file"
,
""
),&
!Control the job
t_fleur_param
(
0
,
"-check"
,
"run in check mode, i.e. stop after init"
,
""
),&
t_fleur_param
(
0
,
"-info"
,
"Print out information on recommended parallelization and available charge densities"
,
""
),&
t_fleur_param
(
2
,
"-wtime"
,
"run for # minutes (used to estimate if another iteration is started)"
,
""
),&
t_fleur_param
(
1
,
"-j"
,
"Distribute MPI ranks to run subjobs (Format PE:DIR meaning run with PE in directory DIR)"
,
""
),&
t_fleur_param
(
1
,
"-f"
,
"Obtain info on subjobs from file"
,
""
),&
t_fleur_param
(
2
,
"-n_min_size"
,
"Try to use at least specified number of PE in eigenvalue parallelization"
,
""
),&
t_fleur_param
(
1
,
"-diag"
,
"Choose method for diagonalization"
,
"lapack,debugout"
&
#ifdef CPP_SCALAPACK
//
",scalapack"
&
#endif
#ifdef CPP_ELPA
//
",elpa"
&
#endif
#ifdef CPP_CHASE
//
",chase"
&
#endif
#ifdef CPP_MAGMA
//
",magma"
&
#endif
),&
t_fleur_param
(
1
,
"-eig"
,
"Method for storing the eigenvectors"
,
"mem,da"
&
#ifdef CPP_MPI
//
",mpi"
&
#endif
#ifdef CPP_HDF
//
",hdf"
&
#endif
),&
!Debugging
t_fleur_param
(
0
,
"-warn_only"
,
"Continue execution after a warning message"
,
""
),&
t_fleur_param
(
0
,
"-trace"
,
"Try to generate a stacktrace in case of an error"
,
""
),&
t_fleur_param
(
0
,
"-debugtime"
,
"Write the start/stop of all timers to the console"
,
""
),&
!Output
t_fleur_param
(
0
,
"-no_out"
,
"Do not open the 'out' file but write to stdout"
,
""
),&
t_fleur_param
(
0
,
"-gen_enpara"
,
"Generate an 'enpara' file for the energy parameters"
,
""
),&
t_fleur_param
(
0
,
"-h"
,
"Print this message"
,
""
)&
!HDF density
#ifdef CPP_HDF
,
t_fleur_param
(
0
,
"-no_cdn_hdf"
,
"Disable HDF charge density mode (activated by default if HDF5 is available)"
,
""
)&
,
t_fleur_param
(
0
,
"-last_extra"
,
"Generate an additional file cdn_last.hdf that contains only the last density"
,
""
)&
,
t_fleur_param
(
2
,
"-sd"
,
"use starting density N, where N is the index of the density according to -info"
,
""
)&
,
t_fleur_param
(
1
,
"-delden"
,
"delete densities (either an index N, a range N-M or the keyword 'allbutlast' should be given)"
,
""
)&
#endif
/)
PUBLIC
fleur_help
CONTAINS
SUBROUTINE
check_arguments
()
USE
m_judft_stop
IMPLICIT
NONE
INTEGER
::
i
,
n
CHARACTER
(
len
=
200
)::
str
i
=
1
DO
WHILE
(
i
<=
COMMAND_ARGUMENT_COUNT
())
CALL
GET_COMMAND_ARGUMENT
(
i
,
str
)
param_loop
:
DO
n
=
1
,
SIZE
(
fleur_param
)
IF
(
TRIM
(
str
)
==
fleur_param
(
n
)
%
name
)
THEN
SELECT
CASE
(
fleur_param
(
n
)
%
TYPE
)
CASE
(
1
)
i
=
i
+1
CALL
GET_COMMAND_ARGUMENT
(
i
,
str
)
IF
(
TRIM
(
fleur_param
(
n
)
%
values
)/
=
""
)
THEN
IF
(
INDEX
(
TRIM
(
fleur_param
(
n
)
%
values
),
TRIM
(
str
))
==
0
)
THEN
PRINT
*
,
"Invalid value :"
,
TRIM
(
str
)
PRINT
*
,
"Possible values:"
,
TRIM
(
fleur_param
(
n
)
%
values
)
CALL
judft_warn
(
"Invalid value to command line argument"
)
END
IF
END
IF
CASE
(
2
)
i
=
i
+1
END
SELECT
EXIT
param_loop
END
IF
ENDDO
param_loop
IF
(
n
>
SIZE
(
fleur_param
))
CALL
judft_warn
(
"Unkown command line argument:"
//
str
)
i
=
i
+1
ENDDO
END
SUBROUTINE
check_arguments
SUBROUTINE
print_param
(
name
)
IMPLICIT
NONE
CHARACTER
(
len
=*
),
INTENT
(
in
)::
name
INTEGER
::
n
DO
n
=
1
,
no_params
IF
(
TRIM
(
name
)
==
TRIM
(
fleur_param
(
n
)
%
name
))
THEN
IF
(
fleur_param
(
n
)
%
TYPE
==
0
)
THEN
!parameter without option
WRITE
(
*
,
1001
)
TRIM
(
fleur_param
(
n
)
%
name
),
TRIM
(
fleur_param
(
n
)
%
desc
)
ELSEIF
(
fleur_param
(
n
)
%
TYPE
==
1
)
THEN
IF
(
fleur_param
(
n
)
%
values
==
""
)
THEN
!parameter with string
WRITE
(
*
,
1002
)
TRIM
(
fleur_param
(
n
)
%
name
),
TRIM
(
fleur_param
(
n
)
%
desc
)
ELSE
!parameter with string and choice
WRITE
(
*
,
1003
)
TRIM
(
fleur_param
(
n
)
%
name
),
TRIM
(
fleur_param
(
n
)
%
values
),
TRIM
(
fleur_param
(
n
)
%
desc
)
END
IF
ELSE
!parameter with number
WRITE
(
*
,
1004
)
TRIM
(
fleur_param
(
n
)
%
name
),
TRIM
(
fleur_param
(
n
)
%
desc
)
ENDIF
RETURN
ENDIF
END
DO
1001
FORMAT
(
t5
,
a
,
t20
,
": "
,
a
)
1002
FORMAT
(
t5
,
a
,
" $$$"
,
t20
,
": "
,
a
)
1003
FORMAT
(
t5
,
a
,
" ["
,
a
,
"]"
,
/
,
t20
,
": "
,
a
)
1004
FORMAT
(
t5
,
a
,
" #"
,
t20
,
": "
,
a
)
PRINT
*
,
"BUG IN FLEUR, check handling of parameters in fleur_help.f90"
PRINT
*
,
name
END
SUBROUTINE
print_param
SUBROUTINE
fleur_help
()
USE
m_compile_descr
USE
m_constants
USE
m_juDFT
IMPLICIT
NONE
CHARACTER
(
LEN
=
500
)::
infostring
PRINT
*
,
" Welcome to FLEUR (www.flapw.de) "
PRINT
*
,
" MaX-Release 2.1 (www.max-centre.eu)"
CALL
check_arguments
()
IF
(
.NOT.
(
juDFT_was_argument
(
"-h"
)
.OR.
juDFT_was_argument
(
"--help"
)))
RETURN
!now print version info and help on command line arguments:
CALL
get_compile_desc_string
(
infostring
)
WRITE
(
*
,
'(a500)'
)
infostring
WRITE
(
*
,
'(a)'
)
WRITE
(
*
,
'(a)'
)
"------------------------------------------------------"
WRITE
(
*
,
'(a)'
)
"Usage info:"
WRITE
(
*
,
'(a)'
)
"The following command line options are known:"
WRITE
(
*
,
'(a)'
)
""
WRITE
(
*
,
'(a)'
)
"Control the input:"
CALL
print_param
(
"-toXML"
)
CALL
print_param
(
"-xmlXpath"
)
WRITE
(
*
,
'(a)'
)
""
WRITE
(
*
,
'(a)'
)
"Output options:"
CALL
print_param
(
"-no_out"
)
CALL
print_param
(
"-gen_enpara"
)
CALL
print_param
(
"-h"
)
WRITE
(
*
,
'(a)'
)
""
WRITE
(
*
,
'(a)'
)
"Control FLEUR job:"
CALL
print_param
(
"-check"
)
CALL
print_param
(
"-info"
)
CALL
print_param
(
"-wtime"
)
CALL
print_param
(
"-j"
)
CALL
print_param
(
"-f"
)
CALL
print_param
(
"-n_min_size"
)
CALL
print_param
(
"-diag"
)
CALL
print_param
(
"-eig"
)
WRITE
(
*
,
'(a)'
)
""
WRITE
(
*
,
'(a)'
)
"Options useful for debugging:"
CALL
print_param
(
"-warn_only"
)
CALL
print_param
(
"-trace"
)
CALL
print_param
(
"-debugtime"
)
#ifdef CPP_HDF
WRITE
(
*
,
'(a)'
)
""
WRITE
(
*
,
'(a)'
)
"HDF density file relevant options:"
CALL
print_param
(
"-no_cdn_hdf"
)
CALL
print_param
(
"-last_extra"
)
CALL
print_param
(
"-sd"
)
CALL
print_param
(
"-delden"
)
#endif
WRITE
(
*
,
'(a)'
)
""
WRITE
(
*
,
'(a)'
)
"Please check the documentation on www.flapw.de for more details."
CALL
juDFT_end
(
""
,
l_endXML
=
.FALSE.
)
!No message so do a not print more on exit
END
SUBROUTINE
fleur_help
END
MODULE
m_fleur_help
main/fleur_help.f90
deleted
100644 → 0
View file @
8a8cfe1f
!--------------------------------------------------------------------------------
! 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_fleur_help
IMPLICIT
NONE
CONTAINS
SUBROUTINE
fleur_help
()
USE
m_compile_descr
USE
m_constants
USE
m_juDFT
IMPLICIT
NONE
CHARACTER
(
LEN
=
500
)::
infostring
PRINT
*
,
" Welcome to FLEUR (www.flapw.de) "
PRINT
*
,
" MaX-Release 2.1 (www.max-centre.eu)"
IF
(
.NOT.
(
juDFT_was_argument
(
"-h"
)
.OR.
juDFT_was_argument
(
"--help"
)))
RETURN
!now print version info and help on command line arguments:
CALL
get_compile_desc_string
(
infostring
)
WRITE
(
*
,
'(a500)'
)
infostring
WRITE
(
*
,
'(a)'
)
WRITE
(
*
,
'(a)'
)
"------------------------------------------------------"
WRITE
(
*
,
'(a)'
)
"Usage info:"
WRITE
(
*
,
'(a)'
)
"The following command line options are known:"
WRITE
(
*
,
'(a)'
)
""
WRITE
(
*
,
'(a)'
)
"Control the input:"
WRITE
(
*
,
'(a)'
)
"-xmlInput or -xml : use inp.xml instead of inp"
WRITE
(
*
,
'(a)'
)
"-toXML : convert inp file to XML input file"
WRITE
(
*
,
'(a)'
)
"-xmlXPath XXX=YYY : modify the xml-xpath of the inp.xml file"
WRITE
(
*
,
'(a)'
)
"-n_min_size XXX : try to use at least XXX PE in Eigenvalue parallelization"
WRITE
(
*
,
'(a)'
)
""
WRITE
(
*
,
'(a)'
)
"Output options:"
WRITE
(
*
,
'(a)'
)
"-no_out : do not open out file but write to stdout"
WRITE
(
*
,
'(a)'
)
"-genEnpara : write enpara file"
WRITE
(
*
,
'(a)'
)
""
WRITE
(
*
,
'(a)'
)
"Control FLEUR job:"
WRITE
(
*
,
'(a)'
)
"-check : run in check mode, i.e. stop after init"
WRITE
(
*
,
'(a)'
)
"-wtime XXXXX : run for XXXX minutes (used to estimate if another iteration is started)"
WRITE
(
*
,
'(a)'
)
"-j #:DIR : run subjob in directory DIR using # PEs"
WRITE
(
*
,
'(a)'
)
"-f FILENAME : obtain info on subjobs from file FILENAME"
WRITE
(
*
,
'(a)'
)
"-info : Print out information on recommended parallelization and available charge densities"
WRITE
(
*
,
'(a)'
)
""
WRITE
(
*
,
'(a)'
)
"Options useful for debugging:"
WRITE
(
*
,
'(a)'
)
"-warn_only : Do not stop in case of warnings"
WRITE
(
*
,
'(a)'
)
"-trace : Try to generate stacktrace in case of an error"
WRITE
(
*
,
'(a)'
)
"-debugtime : write out the start/stop of all timers to STDOUT"
WRITE
(
*
,
'(a)'
)
""
WRITE
(
*
,
'(a)'
)
"Storage for eigenvalues:"
WRITE
(
*
,
'(a)'
)
"-da,-mem,-mpi,-hdf: choose a storage for the eigenvalues"
WRITE
(
*
,
'(a)'
)
" and eigenvectors. The default will"
WRITE
(
*
,
'(a)'
)
" be -mem for serial and -mpi for parallel builds"
WRITE
(
*
,
'(a)'
)
""
WRITE
(
*
,
'(a)'
)
"Method used for diagonalization:"
WRITE
(
*
,
'(a)'
)
"-diag:lapack,"
WRITE
(
*
,
'(a)'
)
"-diag:scalapack,"
WRITE
(
*
,
'(a)'
)
"-diag:elpa,"
WRITE
(
*
,
'(a)'
)
"-diag:elemental,"
WRITE
(
*
,
'(a)'
)
"-diag:chase,"
WRITE
(
*
,
'(a)'
)
"-diag:magma : choose diagonalization. Not all might be available"
WRITE
(
*
,
'(a)'
)
""
WRITE
(
*
,
'(a)'
)
"HDF density file relevant options:"
WRITE
(
*
,
'(a)'
)
"-no_cdn_hdf : disable HDF charge density mode (activated by default if HDF5 is available)"
WRITE
(
*
,
'(a)'
)
"-last_extra : generate an additional file cdn_last.hdf that contains only the last density"
WRITE
(
*
,
'(a)'
)
"-sd N : use starting density N, where N is the index of the density according to -info"
WRITE
(
*
,
'(a)'
)
"-delden N-M : delete densities N to M"
WRITE
(
*
,
'(a)'
)
"-delden N : delete density N"
WRITE
(
*
,
'(a)'
)
"-delden allbutlast : delete all but the last density"
WRITE
(
*
,
'(a)'
)
""
WRITE
(
*
,
'(a)'
)
"-h, --help : print this text :-)"
WRITE
(
*
,
'(a)'
)
"Please check the documentation on www.flapw.de for more details"
CALL
juDFT_end
(
"help was written"
,
l_endXML
=
.FALSE.
)
END
SUBROUTINE
fleur_help
END
MODULE
m_fleur_help
tests/tests/Bi2Te3XML/test.run1
View file @
54a47cb1
...
...
@@ -3,7 +3,7 @@
jt::copyfile("files/inp.xml",$workdir);
jt::copyfile("files/enpara",$workdir);
jt::testrun("$executable
-xmlInput
",$workdir);
jt::testrun("$executable ",$workdir);
#now test output
$result=jt::test_grepexists("$workdir/out","it= 1 is completed");
...
...
tests/tests/CuBandXML/test.run1
View file @
54a47cb1
...
...
@@ -3,7 +3,7 @@
jt::copyfile("files/inp.xml",$workdir);
jt::copyfile("files/enpara",$workdir);
jt::testrun("$executable
-xmlInput
",$workdir);
jt::testrun("$executable ",$workdir);
#now test output
$result=jt::test_fileexists("$workdir/band.1");
...
...
tests/tests/CuBulkLibXC/test.run1
View file @
54a47cb1
...
...
@@ -3,7 +3,7 @@
jt::copyfile("files/inp.xml",$workdir);
jt::copyfile("files/enpara",$workdir);
jt::testrun("$executable
-xmlInput
",$workdir);
jt::testrun("$executable ",$workdir);
#now test output
$result=jt::test_grepexists("$workdir/out","it= 1 is completed");
...
...
tests/tests/CuBulkXML/test.run1
View file @
54a47cb1
...
...
@@ -3,7 +3,7 @@
jt::copyfile("files/inp.xml",$workdir);
jt::copyfile("files/enpara",$workdir);
jt::testrun("$executable
-xmlInput
",$workdir);
jt::testrun("$executable ",$workdir);
#now test output
$result=jt::test_grepexists("$workdir/out","it= 1 is completed");
...
...
tests/tests/CuDOSXML/test.run1
View file @
54a47cb1
...
...
@@ -3,7 +3,7 @@
jt::copyfile("files/inp.xml",$workdir);
jt::copyfile("files/enpara",$workdir);
jt::testrun("$executable
-xmlInput
",$workdir);
jt::testrun("$executable ",$workdir);
#now test output
$result=jt::test_fileexists("$workdir/DOS.1");
...
...
tests/tests/Fe_1lXML/test.run1
View file @
54a47cb1
...
...
@@ -5,7 +5,7 @@ jt::copyfile("files/inp.xml",$workdir);
jt::copyfile("files/enpara",$workdir);
jt::copyfile("files/sym.out",$workdir);
jt::testrun("$executable
-xmlInput
",$workdir);
jt::testrun("$executable ",$workdir);
#now test output
$result=jt::test_grepexists("$workdir/out","it= *1 *is completed");
...
...
tests/tests/Fe_1l_SOCXML/test.run1
View file @
54a47cb1
...
...
@@ -4,7 +4,7 @@ jt::copyfile("files/enpara",$workdir);
jt::copyfile("files/inp.xml",$workdir);
jt::copyfile("files/sym.out",$workdir);
jt::testrun("$executable
-xmlInput
",$workdir);
jt::testrun("$executable ",$workdir);
#now test output
$result=jt::test_grepexists("$workdir/out","it= 1 is completed");
...
...
tests/tests/Fe_bctXML/test.run1
View file @
54a47cb1
...
...
@@ -3,7 +3,7 @@
jt::copyfile("files/inp.xml",$workdir);
jt::copyfile("files/sym.out",$workdir);
jt::testrun("$executable
-xmlInput
",$workdir);
jt::testrun("$executable ",$workdir);
#now test output
$result=jt::test_fileexists("$workdir/out");
...
...
tests/tests/Fe_bct_LibXC/test.run1
View file @
54a47cb1
...
...
@@ -3,7 +3,7 @@
jt::copyfile("files/inp.xml",$workdir);
jt::copyfile("files/sym.out",$workdir);
jt::testrun("$executable
-xmlInput
",$workdir);
jt::testrun("$executable ",$workdir);
#now test output
$result=jt::test_fileexists("$workdir/out");
...
...
tests/tests/Fe_bct_SOCXML/test.run1
View file @
54a47cb1
...
...
@@ -4,7 +4,7 @@ jt::copyfile("files/inp.xml",$workdir);
jt::copyfile("files/sym.out",$workdir);
jt::copyfile("files/enpara",$workdir);
jt::testrun("$executable
-xmlInput
",$workdir);
jt::testrun("$executable ",$workdir);
#now test output
$result=jt::test_fileexists("$workdir/out");
...
...
tests/tests/Fe_fccXML/test.run1
View file @
54a47cb1
...
...
@@ -3,7 +3,7 @@
jt::copyfile("files/inp.xml",$workdir);
jt::copyfile("files/sym.out",$workdir);
jt::testrun("$executable
-xmlInput
",$workdir);
jt::testrun("$executable ",$workdir);
#now test output
$result=jt::test_fileexists("$workdir/out");
...
...
tests/tests/NiO_ldauXML/test.run1
View file @
54a47cb1
...
...
@@ -4,7 +4,7 @@
jt::copyfile("files/inp.xml",$workdir);
jt::copyfile("files/sym.out",$workdir);
jt::testrun("$executable
-xmlInput
",$workdir);
jt::testrun("$executable ",$workdir);
#now test output
$result=jt::test_grepexists("$workdir/out","it= 9 is completed");
...
...
tests/tests/PTO-SOCXML/test.run1
View file @
54a47cb1
...
...
@@ -4,7 +4,7 @@ jt::copyfile("files/inp.xml",$workdir);
jt::copyfile("files/sym.out",$workdir);
jt::copyfile("files/enpara",$workdir);
jt::testrun("$executable
-xmlInput
",$workdir);
jt::testrun("$executable ",$workdir);
#now test output
$result=jt::test_grepexists("$workdir/out","it= 1 is completed");
...
...
tests/tests/PTOXML/test.run1
View file @
54a47cb1
...
...
@@ -4,7 +4,7 @@
jt::copyfile("files/inp.xml",$workdir);
jt::copyfile("files/sym.out",$workdir);
jt::testrun("$executable
-xmlInput
",$workdir);
jt::testrun("$executable ",$workdir);
#now test output
$result=jt::test_grepexists("$workdir/out","it= 1 is completed");
...
...
types/types_kpts.f90
View file @
54a47cb1
...
...
@@ -5,25 +5,28 @@
!----------------------------------