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fleur
fleur
Commits
9100ebcf
Commit
9100ebcf
authored
Jun 10, 2016
by
Gregor Michalicek
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Moved program version string to constants.f.
Also in this commit: Enabled output of program version to out.xml.
parent
5338dd6d
Changes
5
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5 changed files
with
19 additions
and
17 deletions
+19
-17
global/constants.f
global/constants.f
+10
-8
init/dimens.F90
init/dimens.F90
+3
-3
io/xmlOutput.f90
io/xmlOutput.f90
+3
-0
main/fleur.F90
main/fleur.F90
+1
-3
main/fleur_init.F90
main/fleur_init.F90
+2
-3
No files found.
global/constants.f
View file @
9100ebcf
MODULE
m_constants
IMPLICIT
NONE
INTEGER
,
PARAMETER
::
noState_const
=
0
INTEGER
,
PARAMETER
::
coreState_const
=
1
INTEGER
,
PARAMETER
::
valenceState_const
=
2
REAL
,
PARAMETER
::
pi_const
=
3.1415926535897932
REAL
,
PARAMETER
::
tpi_const
=
2.
*
3.1415926535897932
REAL
,
PARAMETER
::
fpi_const
=
4.
*
3.1415926535897932
REAL
,
PARAMETER
::
sfp_const
=
sqrt
(
4.
*
3.1415926535897932
)
REAL
,
PARAMETER
::
hartree_to_ev_const
=
27.21138602
! value from 2014 CODATA recommended values. Uncertainty is 0.00000017
INTEGER
,
PARAMETER
::
noState_const
=
0
INTEGER
,
PARAMETER
::
coreState_const
=
1
INTEGER
,
PARAMETER
::
valenceState_const
=
2
REAL
,
PARAMETER
::
pi_const
=
3.1415926535897932
REAL
,
PARAMETER
::
tpi_const
=
2.
*
3.1415926535897932
REAL
,
PARAMETER
::
fpi_const
=
4.
*
3.1415926535897932
REAL
,
PARAMETER
::
sfp_const
=
sqrt
(
4.
*
3.1415926535897932
)
REAL
,
PARAMETER
::
hartree_to_ev_const
=
27.21138602
! value from 2014 CODATA recommended values. Uncertainty is 0.00000017
CHARACTER
(
len
=
9
),
PARAMETER
::
version_const
=
'fleur 27'
CHARACTER
(
2
),
DIMENSION
(
0
:
103
),
PARAMETER
::
namat_const
=
(/
&
'va'
,
' H'
,
'He'
,
'Li'
,
'Be'
,
' B'
,
' C'
,
' N'
,
' O'
,
' F'
,
'Ne'
,
&
'Na'
,
'Mg'
,
'Al'
,
'Si'
,
' P'
,
' S'
,
'Cl'
,
'Ar'
,
' K'
,
'Ca'
,
'Sc'
,
'Ti'
,
...
...
init/dimens.F90
View file @
9100ebcf
...
...
@@ -4,15 +4,15 @@
public
::
dimens
CONTAINS
SUBROUTINE
dimens
(&
&
mpi
,
i
vers
,
i
nput
,
sym
,
stars
,&
&
mpi
,
input
,
sym
,
stars
,&
&
atoms
,
sphhar
,
dimension
,
vacuum
,&
&
obsolete
,
kpts
,
oneD
,
hybrid
,
jij
)
USE
m_types
USE
m_dimen7
USE
m_firstglance
USE
m_constants
IMPLICIT
NONE
CHARACTER
(
len
=
9
),
INTENT
(
IN
)
::
ivers
TYPE
(
t_mpi
),
INTENT
(
INOUT
)
::
mpi
TYPE
(
t_input
),
INTENT
(
INOUT
)
::
input
TYPE
(
t_sym
),
INTENT
(
INOUT
)
::
sym
...
...
@@ -41,7 +41,7 @@
oneD
%
odd
%
d1
=
.TRUE.
l_kpts
=
.TRUE.
IF
(
mpi
%
irank
.EQ.
0
)
call
priv_hello
(
ivers
)
IF
(
mpi
%
irank
.EQ.
0
)
call
priv_hello
(
version_const
)
WRITE
(
6
,
*
)
'Your parameters: '
...
...
io/xmlOutput.f90
View file @
9100ebcf
...
...
@@ -36,6 +36,8 @@ MODULE m_xmlOutput
SUBROUTINE
startXMLOutput
()
USE
m_constants
IMPLICIT
NONE
CHARACTER
(
LEN
=
8
)
::
date
...
...
@@ -55,6 +57,7 @@ MODULE m_xmlOutput
OPEN
(
xmlOutputUnit
,
file
=
'out.xml'
,
form
=
'formatted'
,
status
=
'unknown'
)
WRITE
(
xmlOutputUnit
,
'(a)'
)
'<?xml version="1.0" encoding="UTF-8" standalone="no"?>'
WRITE
(
xmlOutputUnit
,
'(a)'
)
'<fleurOutput fleurOutputVersion="0.27">'
CALL
writeXMLElement
(
'programVersion'
,(/
'version'
/),(/
version_const
/))
CALL
writeXMLElement
(
'startDateAndTime'
,(/
'date'
,
'time'
,
'zone'
/),(/
dateString
,
timeString
,
zone
/))
END
SUBROUTINE
startXMLOutput
...
...
main/fleur.F90
View file @
9100ebcf
...
...
@@ -178,7 +178,6 @@
INTEGER
::
eig_id
INTEGER
::
i
,
it
,
ithf
,
jspin
,
n
LOGICAL
::
stop80
,
reap
,
l_endit
,
l_opti
,
l_cont
CHARACTER
(
len
=
9
)
ivers
CHARACTER
(
len
=
12
)
fname
(
3
)
!--- J<
INTEGER
::
phn
...
...
@@ -199,9 +198,8 @@
include
'mpif.h'
integer
::
ierr
(
2
)
#endif
ivers
=
'fleur 27'
mpi
%
mpi_comm
=
mpi_comm
CALL
fleur_init
(
ivers
,
mpi
,
input
,
dimension
,
atoms
,
sphhar
,
cell
,
stars
,
sym
,
noco
,
vacuum
,&
CALL
fleur_init
(
mpi
,
input
,
dimension
,
atoms
,
sphhar
,
cell
,
stars
,
sym
,
noco
,
vacuum
,&
sliceplot
,
banddos
,
obsolete
,
enpara
,
xcpot
,
results
,
jij
,
kpts
,
hybrid
,&
oneD
,
l_opti
)
...
...
main/fleur_init.F90
View file @
9100ebcf
MODULE
m_fleur_init
IMPLICIT
NONE
CONTAINS
SUBROUTINE
fleur_init
(
ivers
,
mpi
,&
SUBROUTINE
fleur_init
(
mpi
,&
input
,
dimension
,
atoms
,
sphhar
,
cell
,
stars
,
sym
,
noco
,
vacuum
,&
sliceplot
,
banddos
,
obsolete
,
enpara
,
xcpot
,
results
,
jij
,
kpts
,
hybrid
,&
oneD
,
l_opti
)
...
...
@@ -25,7 +25,6 @@
#endif
IMPLICIT
NONE
! Types, these variables contain a lot of data!
CHARACTER
(
len
=
9
),
INTENT
(
IN
)
::
ivers
TYPE
(
t_mpi
)
,
INTENT
(
INOUT
)::
mpi
TYPE
(
t_input
)
,
INTENT
(
OUT
)::
input
TYPE
(
t_dimension
),
INTENT
(
OUT
)::
dimension
...
...
@@ -143,7 +142,7 @@
ELSE
! else branch of "IF (input%l_inpXML) THEN"
CALL
dimens
(&
&
mpi
,
i
vers
,
i
nput
,&
&
mpi
,
input
,&
&
sym
,
stars
,&
&
atoms
,
sphhar
,&
&
dimension
,
vacuum
,&
...
...
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