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fleur
fleur
Commits
00e7f072
Commit
00e7f072
authored
Dec 10, 2018
by
Gregor Michalicek
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Remove more variables from hybrid/hsfock.F90
The variables removed are only needed inside hybrid/symm_hf.F90.
parent
f05cc56d
Changes
2
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2 changed files
with
4 additions
and
5 deletions
+4
-5
hybrid/hsfock.F90
hybrid/hsfock.F90
+2
-3
hybrid/symm_hf.F90
hybrid/symm_hf.F90
+2
-2
No files found.
hybrid/hsfock.F90
View file @
00e7f072
...
@@ -89,8 +89,7 @@ SUBROUTINE hsfock(nk,atoms,hybrid,lapw,dimension,kpts,jsp,input,hybdat,eig_irr,s
...
@@ -89,8 +89,7 @@ SUBROUTINE hsfock(nk,atoms,hybrid,lapw,dimension,kpts,jsp,input,hybdat,eig_irr,s
INTEGER
::
ikpt
,
ikpt0
INTEGER
::
ikpt
,
ikpt0
INTEGER
::
irec
INTEGER
::
irec
INTEGER
::
irecl_olap
,
irecl_z
,
irecl_vx
INTEGER
::
irecl_olap
,
irecl_z
,
irecl_vx
INTEGER
::
maxndb
,
nbasfcn
INTEGER
::
nbasfcn
INTEGER
::
nddb
INTEGER
::
nsymop
INTEGER
::
nsymop
INTEGER
::
nkpt_EIBZ
INTEGER
::
nkpt_EIBZ
INTEGER
::
ncstd
INTEGER
::
ncstd
...
@@ -155,7 +154,7 @@ SUBROUTINE hsfock(nk,atoms,hybrid,lapw,dimension,kpts,jsp,input,hybdat,eig_irr,s
...
@@ -155,7 +154,7 @@ SUBROUTINE hsfock(nk,atoms,hybrid,lapw,dimension,kpts,jsp,input,hybdat,eig_irr,s
CALL
symm_hf_init
(
sym
,
kpts
,
nk
,
irank2
,
nsymop
,
rrot
,
psym
)
CALL
symm_hf_init
(
sym
,
kpts
,
nk
,
irank2
,
nsymop
,
rrot
,
psym
)
CALL
symm_hf
(
kpts
,
nk
,
sym
,
dimension
,
hybdat
,
eig_irr
,
atoms
,
hybrid
,
cell
,
lapw
,
jsp
,
mpi
,
irank2
,&
CALL
symm_hf
(
kpts
,
nk
,
sym
,
dimension
,
hybdat
,
eig_irr
,
atoms
,
hybrid
,
cell
,
lapw
,
jsp
,
mpi
,
irank2
,&
rrot
,
nsymop
,
psym
,
nkpt_EIBZ
,
n_q
,
parent
,
pointer_EIBZ
,
maxndb
,
nddb
,
nsest
,
indx_sest
)
rrot
,
nsymop
,
psym
,
nkpt_EIBZ
,
n_q
,
parent
,
pointer_EIBZ
,
nsest
,
indx_sest
)
CALL
timestop
(
"symm_hf"
)
CALL
timestop
(
"symm_hf"
)
! remove weights(wtkpt) in w_iks
! remove weights(wtkpt) in w_iks
...
...
hybrid/symm_hf.F90
View file @
00e7f072
...
@@ -72,7 +72,7 @@ END SUBROUTINE symm_hf_init
...
@@ -72,7 +72,7 @@ END SUBROUTINE symm_hf_init
SUBROUTINE
symm_hf
(
kpts
,
nk
,
sym
,
dimension
,
hybdat
,
eig_irr
,
atoms
,
hybrid
,
cell
,&
SUBROUTINE
symm_hf
(
kpts
,
nk
,
sym
,
dimension
,
hybdat
,
eig_irr
,
atoms
,
hybrid
,
cell
,&
lapw
,
jsp
,
mpi
,
irank2
,
rrot
,
nsymop
,
psym
,
nkpt_EIBZ
,
n_q
,
parent
,&
lapw
,
jsp
,
mpi
,
irank2
,
rrot
,
nsymop
,
psym
,
nkpt_EIBZ
,
n_q
,
parent
,&
pointer_EIBZ
,
maxndb
,
nddb
,
nsest
,
indx_sest
)
pointer_EIBZ
,
nsest
,
indx_sest
)
USE
m_constants
USE
m_constants
USE
m_types
USE
m_types
...
@@ -99,7 +99,6 @@ SUBROUTINE symm_hf(kpts,nk,sym,dimension,hybdat,eig_irr,atoms,hybrid,cell,&
...
@@ -99,7 +99,6 @@ SUBROUTINE symm_hf(kpts,nk,sym,dimension,hybdat,eig_irr,atoms,hybrid,cell,&
INTEGER
,
INTENT
(
IN
)
::
irank2
INTEGER
,
INTENT
(
IN
)
::
irank2
INTEGER
,
INTENT
(
OUT
)
::
nkpt_EIBZ
INTEGER
,
INTENT
(
OUT
)
::
nkpt_EIBZ
INTEGER
,
INTENT
(
IN
)
::
nsymop
INTEGER
,
INTENT
(
IN
)
::
nsymop
INTEGER
,
INTENT
(
OUT
)
::
maxndb
,
nddb
! - arrays -
! - arrays -
INTEGER
,
INTENT
(
IN
)
::
rrot
(
3
,
3
,
sym
%
nsym
)
INTEGER
,
INTENT
(
IN
)
::
rrot
(
3
,
3
,
sym
%
nsym
)
...
@@ -122,6 +121,7 @@ SUBROUTINE symm_hf(kpts,nk,sym,dimension,hybdat,eig_irr,atoms,hybrid,cell,&
...
@@ -122,6 +121,7 @@ SUBROUTINE symm_hf(kpts,nk,sym,dimension,hybdat,eig_irr,atoms,hybrid,cell,&
INTEGER
::
n1
,
n2
,
nn
INTEGER
::
n1
,
n2
,
nn
INTEGER
::
ndb
,
ndb1
,
ndb2
INTEGER
::
ndb
,
ndb1
,
ndb2
INTEGER
::
nrkpt
INTEGER
::
nrkpt
INTEGER
::
maxndb
,
nddb
REAL
::
tolerance
,
pi
REAL
::
tolerance
,
pi
...
...
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