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fleur
fleur
Commits
c5346dbb
Commit
c5346dbb
authored
Mar 26, 2018
by
Daniel Wortmann
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Bugfixes: enpara passed from eigen to cdnval, dos needs correct k-point wt
parent
cb422c90
Changes
3
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3 changed files
with
8 additions
and
9 deletions
+8
-9
dos/evaldos.f90
dos/evaldos.f90
+2
-2
eigen/eigen.F90
eigen/eigen.F90
+2
-3
main/fleur.F90
main/fleur.F90
+4
-4
No files found.
dos/evaldos.f90
View file @
c5346dbb
...
...
@@ -61,7 +61,7 @@
INTEGER
itria
(
3
,
2
*
kpts
%
nkpt
),
nevk
(
kpts
%
nkpt
),
itetra
(
4
,
6
*
kpts
%
nkpt
)
INTEGER
,
ALLOCATABLE
::
ksym
(:),
jsym
(:)
REAL
wt
(
kpts
%
nkpt
),
voltet
(
6
*
kpts
%
nkpt
),
kx
(
kpts
%
nkpt
),
vkr
(
3
,
kpts
%
nkpt
)
REAL
voltet
(
6
*
kpts
%
nkpt
),
kx
(
kpts
%
nkpt
),
vkr
(
3
,
kpts
%
nkpt
)
REAL
ev
(
dimension
%
neigd
,
kpts
%
nkpt
),
e
(
ned
),
gpart
(
ned
,
atoms
%
ntype
),
atr
(
2
*
kpts
%
nkpt
)
REAL
e_grid
(
ned
+1
),
spect
(
ned
,
3
*
atoms
%
ntype
),
ferwe
(
dimension
%
neigd
,
kpts
%
nkpt
)
REAL
,
ALLOCATABLE
::
qal
(:,:,:),
qval
(:,:,:),
qlay
(:,:,:),
g
(:,:),
qal_tmp
(:,:,:),
qis
(:),
qvlay
(:,:,:)
...
...
@@ -334,7 +334,7 @@
!
IF
(
.not.
l_mcd
)
THEN
CALL
dos_bin
(
input
%
jspins
,
qdim
,
ned
,
emin
,
emax
,
dimension
%
neigd
,
kpts
%
nkpt
,&
nevk
,
wt
,
ev
,
qal
,
g
)
nevk
,
kpts
%
wtkpt
(
1
:
kpts
%
nkpt
)
,
ev
,
qal
,
g
)
ELSE
CALL
dos_bin
(
input
%
jspins
,
3
*
atoms
%
ntype
*
ncored
,
ned
,
emin
,
emax
,
ntb
,
kpts
%
nkpt
,&
nevk
(
1
:
kpts
%
nkpt
),
kpts
%
wtkpt
(
1
:
kpts
%
nkpt
),
ev
(
1
:
ntb
,
1
:
kpts
%
nkpt
),
mcd
(
1
:
3
*
atoms
%
ntype
*
ncored
,
1
:
ntb
,
1
:
kpts
%
nkpt
),
g
)
...
...
eigen/eigen.F90
View file @
c5346dbb
...
...
@@ -19,7 +19,7 @@ CONTAINS
!> The matrices generated and diagonalized here are of type m_mat as defined in m_types_mat.
!>@author D. Wortmann
SUBROUTINE
eigen
(
mpi
,
stars
,
sphhar
,
atoms
,
obsolete
,
xcpot
,&
sym
,
kpts
,
DIMENSION
,
vacuum
,
input
,
cell
,
enpara_in
,
banddos
,
noco
,
jij
,
oneD
,
hybrid
,&
sym
,
kpts
,
DIMENSION
,
vacuum
,
input
,
cell
,
enpara_in
,
enpara
,
banddos
,
noco
,
jij
,
oneD
,
hybrid
,&
it
,
eig_id
,
results
,
inden
,
v
,
vx
)
USE
m_constants
,
ONLY
:
pi_const
,
sfp_const
USE
m_types
...
...
@@ -49,7 +49,7 @@ CONTAINS
TYPE
(
t_dimension
),
INTENT
(
IN
)
::
DIMENSION
TYPE
(
t_oneD
),
INTENT
(
IN
)
::
oneD
TYPE
(
t_hybrid
),
INTENT
(
INOUT
)
::
hybrid
TYPE
(
t_enpara
),
INTENT
(
INOUT
)
::
enpara_in
TYPE
(
t_enpara
),
INTENT
(
INOUT
)
::
enpara_in
,
enpara
TYPE
(
t_obsolete
),
INTENT
(
IN
)
::
obsolete
TYPE
(
t_input
),
INTENT
(
IN
)
::
input
TYPE
(
t_vacuum
),
INTENT
(
IN
)
::
vacuum
...
...
@@ -91,7 +91,6 @@ CONTAINS
TYPE
(
t_tlmplm
)
::
td
TYPE
(
t_usdus
)
::
ud
TYPE
(
t_lapw
)
::
lapw
TYPE
(
t_enpara
)
::
enpara
CLASS
(
t_Mat
),
ALLOCATABLE
::
zMat
CLASS
(
t_mat
),
ALLOCATABLE
::
hmat
,
smat
TYPE
(
T_mat
)
::
olap
...
...
main/fleur.F90
View file @
c5346dbb
...
...
@@ -93,7 +93,7 @@ CONTAINS
TYPE
(
t_sliceplot
)::
sliceplot
TYPE
(
t_banddos
)
::
banddos
TYPE
(
t_obsolete
)
::
obsolete
TYPE
(
t_enpara
)
::
enpara
TYPE
(
t_enpara
)
::
enpara
,
enpara_out
TYPE
(
t_xcpot
)
::
xcpot
TYPE
(
t_results
)
::
results
TYPE
(
t_jij
)
::
jij
...
...
@@ -378,7 +378,7 @@ CONTAINS
CALL
timestart
(
"eigen"
)
vTemp
=
vTot
CALL
eigen
(
mpi
,
stars
,
sphhar
,
atoms
,
obsolete
,
xcpot
,&
sym
,
kpts
,
DIMENSION
,
vacuum
,
input
,
cell
,
enpara
,
banddos
,
noco
,
jij
,
oneD
,
hybrid
,&
sym
,
kpts
,
DIMENSION
,
vacuum
,
input
,
cell
,
enpara
,
enpara_out
,
banddos
,
noco
,
jij
,
oneD
,
hybrid
,&
it
,
eig_id
,
results
,
inDenRot
,
vTemp
,
vx
)
vTot
%
mmpMat
=
vTemp
%
mmpMat
eig_idList
(
pc
)
=
eig_id
...
...
@@ -413,7 +413,7 @@ CONTAINS
ENDIF
! WRITE(6,fmt='(A)') 'Starting 2nd variation ...'
CALL
eigenso
(
eig_id
,
mpi
,
DIMENSION
,
stars
,
vacuum
,
atoms
,
sphhar
,&
obsolete
,
sym
,
cell
,
noco
,
input
,
kpts
,
oneD
,
vTot
,
enpara
)
obsolete
,
sym
,
cell
,
noco
,
input
,
kpts
,
oneD
,
vTot
,
enpara
_out
)
IF
(
noco
%
l_soc
.AND.
input
%
gw
.EQ.
2
)
THEN
CLOSE
(
4649
)
INQUIRE
(
1014
,
opened
=
l_endit
)
...
...
@@ -572,7 +572,7 @@ CONTAINS
CALL
timestart
(
"generation of new charge density (total)"
)
CALL
cdngen
(
eig_id
,
mpi
,
input
,
banddos
,
sliceplot
,
vacuum
,&
DIMENSION
,
kpts
,
atoms
,
sphhar
,
stars
,
sym
,
obsolete
,&
enpara
,
cell
,
noco
,
jij
,
vTot
,
results
,
oneD
,
coreSpecInput
,&
enpara
_out
,
cell
,
noco
,
jij
,
vTot
,
results
,
oneD
,
coreSpecInput
,&
inDen
%
iter
,
inDen
,
outDen
)
IF
(
noco
%
l_soc
.AND.
(
.NOT.
noco
%
l_noco
)
)
dimension
%
neigd
=
dimension
%
neigd
/
2
...
...
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