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fleur
fleur
Commits
f92042da
Commit
f92042da
authored
Mar 13, 2018
by
Gregor Michalicek
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Make Fe_fcc test work again
parent
84848588
Changes
2
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2 changed files
with
5 additions
and
4 deletions
+5
-4
main/fleur.F90
main/fleur.F90
+2
-2
main/vgen.F90
main/vgen.F90
+3
-2
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main/fleur.F90
View file @
f92042da
...
@@ -304,7 +304,7 @@ CONTAINS
...
@@ -304,7 +304,7 @@ CONTAINS
IF
(
.NOT.
obsolete
%
pot8
)
THEN
IF
(
.NOT.
obsolete
%
pot8
)
THEN
CALL
timestart
(
"generation of potential"
)
CALL
timestart
(
"generation of potential"
)
CALL
vgen
(
hybrid
,
reap
,
input
,
xcpot
,
DIMENSION
,
atoms
,
sphhar
,
stars
,
vacuum
,&
CALL
vgen
(
hybrid
,
reap
,
input
,
xcpot
,
DIMENSION
,
atoms
,
sphhar
,
stars
,
vacuum
,&
sym
,
obsolete
,
cell
,
oneD
,
sliceplot
,
mpi
,
results
,
noco
,
inDenRot
,
vTot
,
vx
,
vCoul
)
sym
,
obsolete
,
cell
,
oneD
,
sliceplot
,
mpi
,
results
,
noco
,
inDen
,
inDen
Rot
,
vTot
,
vx
,
vCoul
)
CALL
timestop
(
"generation of potential"
)
CALL
timestop
(
"generation of potential"
)
IF
(
mpi
%
irank
.EQ.
0
)
THEN
IF
(
mpi
%
irank
.EQ.
0
)
THEN
...
@@ -608,7 +608,7 @@ CONTAINS
...
@@ -608,7 +608,7 @@ CONTAINS
input
%
total
=
.FALSE.
input
%
total
=
.FALSE.
CALL
timestart
(
"generation of potential (total)"
)
CALL
timestart
(
"generation of potential (total)"
)
CALL
vgen
(
hybrid
,
reap
,
input
,
xcpot
,
DIMENSION
,
atoms
,
sphhar
,
stars
,
vacuum
,
sym
,&
CALL
vgen
(
hybrid
,
reap
,
input
,
xcpot
,
DIMENSION
,
atoms
,
sphhar
,
stars
,
vacuum
,
sym
,&
obsolete
,
cell
,
oneD
,
sliceplot
,
mpi
,
results
,
noco
,
outDen
,
vTot
,
vx
,
vCoul
)
obsolete
,
cell
,
oneD
,
sliceplot
,
mpi
,
results
,
noco
,
outDen
,
inDenRot
,
vTot
,
vx
,
vCoul
)
CALL
timestop
(
"generation of potential (total)"
)
CALL
timestop
(
"generation of potential (total)"
)
CALL
potdis
(
stars
,
vacuum
,
atoms
,
sphhar
,
input
,
cell
,
sym
)
CALL
potdis
(
stars
,
vacuum
,
atoms
,
sphhar
,
input
,
cell
,
sym
)
...
...
main/vgen.F90
View file @
f92042da
...
@@ -7,7 +7,7 @@ MODULE m_vgen
...
@@ -7,7 +7,7 @@ MODULE m_vgen
USE
m_juDFT
USE
m_juDFT
CONTAINS
CONTAINS
SUBROUTINE
vgen
(
hybrid
,
reap
,
input
,
xcpot
,
DIMENSION
,
atoms
,
sphhar
,
stars
,&
SUBROUTINE
vgen
(
hybrid
,
reap
,
input
,
xcpot
,
DIMENSION
,
atoms
,
sphhar
,
stars
,&
vacuum
,
sym
,
obsolete
,
cell
,
oneD
,
sliceplot
,
mpi
,
results
,
noco
,
den
,
vTot
,
vx
,
vCoul
)
vacuum
,
sym
,
obsolete
,
cell
,
oneD
,
sliceplot
,
mpi
,
results
,
noco
,
den
,
denRot
,
vTot
,
vx
,
vCoul
)
! ***********************************************************
! ***********************************************************
! FLAPW potential generator *
! FLAPW potential generator *
! ***********************************************************
! ***********************************************************
...
@@ -68,7 +68,7 @@ CONTAINS
...
@@ -68,7 +68,7 @@ CONTAINS
TYPE
(
t_cell
),
INTENT
(
IN
)
::
cell
TYPE
(
t_cell
),
INTENT
(
IN
)
::
cell
TYPE
(
t_sphhar
),
INTENT
(
IN
)
::
sphhar
TYPE
(
t_sphhar
),
INTENT
(
IN
)
::
sphhar
TYPE
(
t_atoms
),
INTENT
(
INOUT
)
::
atoms
!vr0 is updated
TYPE
(
t_atoms
),
INTENT
(
INOUT
)
::
atoms
!vr0 is updated
TYPE
(
t_potden
),
INTENT
(
IN
)
::
den
TYPE
(
t_potden
),
INTENT
(
IN
)
::
den
,
denRot
TYPE
(
t_potden
),
INTENT
(
INOUT
)
::
vTot
,
vx
,
vCoul
TYPE
(
t_potden
),
INTENT
(
INOUT
)
::
vTot
,
vx
,
vCoul
! ..
! ..
! .. Scalar Arguments ..
! .. Scalar Arguments ..
...
@@ -662,6 +662,7 @@ CONTAINS
...
@@ -662,6 +662,7 @@ CONTAINS
PRINT
*
,
"TODO: check that read is not needed in vgen"
PRINT
*
,
"TODO: check that read is not needed in vgen"
! CALL readDensity(stars,vacuum,atoms,cell,sphhar,input,sym,oneD,CDN_ARCHIVE_TYPE_CDN_const,CDN_INPUT_DEN_const,&
! CALL readDensity(stars,vacuum,atoms,cell,sphhar,input,sym,oneD,CDN_ARCHIVE_TYPE_CDN_const,CDN_INPUT_DEN_const,&
! 0,fermiEnergyTemp,l_qfix,workDen)
! 0,fermiEnergyTemp,l_qfix,workDen)
workDen
=
denRot
ENDIF
ENDIF
!
!
! CALCULATE THE INTEGRAL OF n1*Veff1 + n2*Veff2
! CALCULATE THE INTEGRAL OF n1*Veff1 + n2*Veff2
...
...
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