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fleur
fleur
Commits
480748c5
Commit
480748c5
authored
Nov 15, 2019
by
Matthias Redies
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remove debugging output
parent
cd6c9fa5
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main/mix.F90
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480748c5
...
@@ -72,7 +72,6 @@ contains
...
@@ -72,7 +72,6 @@ contains
inDen
%
mmpMat
=
outDen
%
mmpMat
inDen
%
mmpMat
=
outDen
%
mmpMat
ENDIF
ENDIF
ENDIF
ENDIF
print
*
,
"A:"
,
mpi
%
irank
,
maxval
(
abs
(
inden
%
mmpmat
))
CALL
timestart
(
"Reading of distances"
)
CALL
timestart
(
"Reading of distances"
)
CALL
mixvector_init
(
mpi
%
mpi_comm
,
l_densitymatrix
,
oneD
,
input
,
vacuum
,
noco
,
sym
,
stars
,
cell
,
sphhar
,
atoms
)
CALL
mixvector_init
(
mpi
%
mpi_comm
,
l_densitymatrix
,
oneD
,
input
,
vacuum
,
noco
,
sym
,
stars
,
cell
,
sphhar
,
atoms
)
...
@@ -96,7 +95,6 @@ contains
...
@@ -96,7 +95,6 @@ contains
CALL
timestop
(
"Preconditioner"
)
CALL
timestop
(
"Preconditioner"
)
END
IF
END
IF
if
(
atoms
%
n_u
>
0.
and
.
mpi
%
irank
.ne.
0.
and
.
input
%
ldaulinmix
)
inden
%
mmpMat
=
0.0
if
(
atoms
%
n_u
>
0.
and
.
mpi
%
irank
.ne.
0.
and
.
input
%
ldaulinmix
)
inden
%
mmpMat
=
0.0
print
*
,
"A2:"
,
mpi
%
irank
,
maxval
(
abs
(
inden
%
mmpmat
))
CALL
timestart
(
"Mixing"
)
CALL
timestart
(
"Mixing"
)
!mixing of the densities
!mixing of the densities
SELECT
CASE
(
input
%
imix
)
SELECT
CASE
(
input
%
imix
)
...
@@ -132,8 +130,6 @@ contains
...
@@ -132,8 +130,6 @@ contains
END
SELECT
END
SELECT
CALL
timestop
(
"Mixing"
)
CALL
timestop
(
"Mixing"
)
print
*
,
"B:"
,
mpi
%
irank
,
maxval
(
abs
(
inden
%
mmpmat
))
CALL
timestart
(
"Postprocessing"
)
CALL
timestart
(
"Postprocessing"
)
!extracte mixed density
!extracte mixed density
inDen
%
pw
=
0.0
;
inDen
%
mt
=
0.0
inDen
%
pw
=
0.0
;
inDen
%
mt
=
0.0
...
@@ -187,7 +183,6 @@ contains
...
@@ -187,7 +183,6 @@ contains
IF
(
l_writehistory
.AND.
input
%
imix
.NE.
0
)
CALL
mixing_history_close
(
mpi
)
IF
(
l_writehistory
.AND.
input
%
imix
.NE.
0
)
CALL
mixing_history_close
(
mpi
)
CALL
timestop
(
"Postprocessing"
)
CALL
timestop
(
"Postprocessing"
)
print
*
,
"C:"
,
mpi
%
irank
,
maxval
(
abs
(
inden
%
mmpmat
))
CALL
timestop
(
"Charge Density Mixing"
)
CALL
timestop
(
"Charge Density Mixing"
)
END
SUBROUTINE
mix_charge
END
SUBROUTINE
mix_charge
...
...
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