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fleur
fleur
Commits
1ff09997
Commit
1ff09997
authored
Feb 27, 2019
by
Daniel Wortmann
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Changed behaviour of qfix and input%qfix variable
parent
b88257e1
Changes
3
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3 changed files
with
10 additions
and
12 deletions
+10
-12
force/fix_by_gaussian.F90
force/fix_by_gaussian.F90
+2
-5
global/qfix.f90
global/qfix.f90
+4
-6
io/cdn_io.F90
io/cdn_io.F90
+4
-1
No files found.
force/fix_by_gaussian.F90
View file @
1ff09997
...
...
@@ -34,7 +34,6 @@ CONTAINS
INTEGER
::
kr
(
3
,
sym
%
nop
)
COMPLEX
::
sf
,
phas
(
sym
%
nop
)
INTEGER
::
js
,
n
,
l
,
k
,
nat
,
j
TYPE
(
t_input
)
::
inputtmp
DO
js
=
1
,
input
%
jspins
DO
n
=
1
,
atoms
%
ntype
...
...
@@ -67,10 +66,8 @@ CONTAINS
ENDDO
END
DO
END
DO
inputtmp
=
input
inputtmp
%
qfix
=
1
CALL
qfix
(
mpi
,
stars
,
atoms
,
sym
,
vacuum
,
sphhar
,
inputtmp
,
cell
,
oneD
,&
den
,
noco
%
l_noco
,
mpi
%
isize
==
1
,
force_fix
=
.TRUE.
,
fix
=
fix
)
CALL
qfix
(
mpi
,
stars
,
atoms
,
sym
,
vacuum
,
sphhar
,
input
,
cell
,
oneD
,&
den
,
noco
%
l_noco
,
mpi
%
isize
==
1
,
force_fix
=
.TRUE.
,
fix
=
fix
,
fix_pw_only
=
.true.
)
END
SUBROUTINE
fix_by_gaussian
FUNCTION
gaussian_r
(
r
,
alpha
)
...
...
global/qfix.f90
View file @
1ff09997
...
...
@@ -12,7 +12,7 @@ MODULE m_qfix
CONTAINS
SUBROUTINE
qfix
(
mpi
,
stars
,
atoms
,
sym
,
vacuum
,
sphhar
,
input
,
cell
,
oneD
,&
den
,
l_noco
,
l_printData
,
force_fix
,
fix
)
den
,
l_noco
,
l_printData
,
force_fix
,
fix
,
fix_pw_only
)
USE
m_types
USE
m_cdntot
...
...
@@ -32,7 +32,7 @@ CONTAINS
TYPE
(
t_potden
),
INTENT
(
INOUT
)
::
den
LOGICAL
,
INTENT
(
IN
)
::
l_noco
,
l_printData
,
force_fix
REAL
,
INTENT
(
OUT
)
::
fix
LOGICAL
,
INTENT
(
IN
),
OPTIONAL
::
fix_pw_only
! .. Local Scalars ..
LOGICAL
::
l_qfixfile
,
fixtotal
LOGICAL
::
l_firstcall
=
.true.
...
...
@@ -40,11 +40,9 @@ CONTAINS
INTEGER
::
jm
,
lh
,
n
,
na
! ..
fixtotal
=
.true.
!this is the default
IF
(
PRESENT
(
fix_pw_only
))
fixtotal
=
.NOT.
fix_pw_only
fix
=
1.0
if
(
l_firstcall
)
THEN
INQUIRE
(
file
=
'qfix'
,
exist
=
l_qfixfile
)
IF
(
l_qfixfile
)
CALL
judft_info
(
"qfix file no longer supported, check the qfix option in inp.xml"
,
"INFO"
)
IF
(
input
%
qfix
==
1
)
fixtotal
=
.FALSE.
IF
(
l_firstcall
)
THEN
l_firstcall
=
.false.
ELSE
IF
(
MOD
(
input
%
qfix
,
2
)
==
0.
AND
.
.NOT.
force_fix
)
RETURN
...
...
io/cdn_io.F90
View file @
1ff09997
...
...
@@ -993,7 +993,10 @@ MODULE m_cdn_io
IF
(
mpi
%
irank
==
0
)
WRITE
(
6
,
*
)
"Using qfix to adjust density"
CALL
qfix
(
mpi
,
stars
,
atoms
,
sym
,
vacuum
,
sphhar
,
input
,
cell
,
oneD
,&
den
,
noco
%
l_noco
,
mpi
%
isize
==
1
,
force_fix
=
.TRUE.
,
fix
=
fix
)
CASE
(
2
)
CASE
(
2
,
3
)
CALL
qfix
(
mpi
,
stars
,
atoms
,
sym
,
vacuum
,
sphhar
,
input
,
cell
,
oneD
,&
den
,
noco
%
l_noco
,
mpi
%
isize
==
1
,
force_fix
=
.TRUE.
,
fix
=
fix
,
fix_pw_only
=
.true.
)
CASE
(
4
,
5
)
CALL
fix_by_gaussian
(
shifts
,
atoms
,
stars
,
mpi
,
sym
,
vacuum
,
sphhar
,
input
,
oned
,
cell
,
noco
,
den
)
CASE
default
CALL
judft_error
(
"Wrong choice of qfix in input"
)
...
...
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