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fleur
fleur
Commits
5720e9a8
Commit
5720e9a8
authored
Jun 24, 2019
by
Matthias Redies
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add new timers and use ylm4
parent
044deff0
Changes
6
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6 changed files
with
12 additions
and
10 deletions
+12
-10
hybrid/coulombmatrix.F90
hybrid/coulombmatrix.F90
+2
-1
hybrid/exchange_val_hf.F90
hybrid/exchange_val_hf.F90
+2
-0
hybrid/hsfock.F90
hybrid/hsfock.F90
+2
-2
hybrid/wavefproducts.F90
hybrid/wavefproducts.F90
+4
-5
main/fleur_init.F90
main/fleur_init.F90
+1
-1
types/types_setup.F90
types/types_setup.F90
+1
-1
No files found.
hybrid/coulombmatrix.F90
View file @
5720e9a8
...
...
@@ -1726,6 +1726,7 @@ CONTAINS
USE
m_util
,
ONLY
:
harmonicsr
,
rorderp
,
rorderpf
USE
m_types
USE
m_juDFT
use
m_ylm
IMPLICIT
NONE
TYPE
(
t_mpi
),
INTENT
(
IN
)
::
mpi
...
...
@@ -1917,7 +1918,7 @@ CONTAINS
END
IF
IF
(
ishell
.GT.
conv
(
maxl
)
.AND.
maxl
.NE.
0
)
maxl
=
maxl
-
1
call
timestart
(
"harmonics"
)
CALL
harmonicsr
(
y
,
ra
,
maxl
)
call
ylm4
(
maxl
,
ra
,
y
)
call
timestop
(
"harmonics"
)
y
=
CONJG
(
y
)
call
timestart
(
"kloop"
)
...
...
hybrid/exchange_val_hf.F90
View file @
5720e9a8
...
...
@@ -183,6 +183,7 @@ SUBROUTINE exchange_valence_hf(nk,kpts,nkpt_EIBZ,sym,atoms,hybrid,cell,dimension
INTEGER
::
ierr
,
ierr2
,
length
,
rank
CHARACTER
(
LEN
=
MPI_MAX_ERROR_STRING
)
::
errmsg
#endif
CALL
timestart
(
"valence exchange calculation"
)
IF
(
initialize
)
THEN
!it .eq. 1 .and. nk .eq. 1) THEN
call
calc_divergence
(
cell
,
kpts
,
divergence
)
...
...
@@ -508,6 +509,7 @@ SUBROUTINE exchange_valence_hf(nk,kpts,nkpt_EIBZ,sym,atoms,hybrid,cell,dimension
ELSE
mat_ex
%
data_c
=
exch_vv
END
IF
CALL
timestop
(
"valence exchange calculation"
)
END
SUBROUTINE
exchange_valence_hf
...
...
hybrid/hsfock.F90
View file @
5720e9a8
...
...
@@ -121,6 +121,7 @@ SUBROUTINE hsfock(nk,atoms,hybrid,lapw,dimension,kpts,jsp,input,hybdat,eig_irr,s
a_ex
=
xcpot
%
get_exchange_weight
()
! read in lower triangle part of overlap matrix from direct acces file olap
call
timestart
(
"read in olap"
)
nbasfcn
=
MERGE
(
lapw
%
nv
(
1
)
+
lapw
%
nv
(
2
)
+2
*
atoms
%
nlotot
,
lapw
%
nv
(
1
)
+
atoms
%
nlotot
,
noco
%
l_noco
)
call
olap
%
alloc
(
sym
%
invs
,
nbasfcn
)
call
read_olap
(
olap
,
kpts
%
nkpt
*
(
jsp
-1
)
+
nk
)
...
...
@@ -138,6 +139,7 @@ SUBROUTINE hsfock(nk,atoms,hybrid,lapw,dimension,kpts,jsp,input,hybdat,eig_irr,s
END
DO
olap
%
data_c
=
conjg
(
olap
%
data_c
)
END
IF
call
timestop
(
"read in olap"
)
IF
(
hybrid
%
l_calhf
)
THEN
ncstd
=
sum
(
(/
(
(
hybdat
%
nindxc
(
l
,
itype
)
*
(
2
*
l
+1
)
*
atoms
%
neq
(
itype
),
l
=
0
,
hybdat
%
lmaxc
(
itype
)),
itype
=
1
,
atoms
%
ntype
)
/)
)
...
...
@@ -166,12 +168,10 @@ SUBROUTINE hsfock(nk,atoms,hybrid,lapw,dimension,kpts,jsp,input,hybdat,eig_irr,s
! calculate contribution from valence electrons to the
! HF exchange
CALL
timestart
(
"valence exchange calculation"
)
ex
%
l_real
=
sym
%
invs
CALL
exchange_valence_hf
(
nk
,
kpts
,
nkpt_EIBZ
,
sym
,
atoms
,
hybrid
,
cell
,
dimension
,
input
,
jsp
,
hybdat
,
mnobd
,
lapw
,&
eig_irr
,
results
,
parent
,
pointer_EIBZ
,
n_q
,
wl_iks
,
it
,
xcpot
,
noco
,
nsest
,
indx_sest
,&
mpi
,
ex
)
CALL
timestop
(
"valence exchange calculation"
)
CALL
timestart
(
"core exchange calculation"
)
...
...
hybrid/wavefproducts.F90
View file @
5720e9a8
...
...
@@ -1587,6 +1587,7 @@
IF
(
iatom1
.gt.
iatom2
)
CYCLE
IF
(
iatom1
.ne.
iatom2
)
THEN
call
timestart
(
"iatom1 neq iatom2"
)
! loop over l of mixed basis
DO
l
=
0
,
hybrid
%
lcutm1
(
itype
)
! loop over basis functions products, which belong to l
...
...
@@ -1709,8 +1710,9 @@
lm_0
=
lm_0
+
hybrid
%
nindxm1
(
l
,
itype
)
*
(
2
*
l
+1
)
! go to the lm start index of the next l-quantum number
IF
(
lm
.ne.
lm_0
)
STOP
'wavefproducts_inv5: counting of lm-index incorrect (bug?)'
END
DO
!l
call
timestop
(
"iatom1 neq iatom2"
)
ELSE
!case: iatom1==iatom2
call
timestart
(
"iatom1 eq iatom2"
)
! loop over l of mixed basis
monepl
=
-1
...
...
@@ -2251,6 +2253,7 @@
IF
(
lm
.ne.
lm_0
)
STOP
'wavefproducts_inv5: counting of lm-index incorrect (bug?)'
END
DO
!l
call
timestop
(
"iatom1 eq iatom2"
)
END
IF
! iatom1 .ne. iatom2
lm_0
=
lm_00
...
...
@@ -2258,10 +2261,6 @@
iiatom
=
iiatom
+
atoms
%
neq
(
itype
)
lm_00
=
lm_00
+
atoms
%
neq
(
itype
)
*
ioffset
END
DO
!itype
CALL
timestop
(
"wavefproducts_inv5"
)
...
...
main/fleur_init.F90
View file @
5720e9a8
...
...
@@ -266,7 +266,7 @@
CALL
MPI_BCAST
(
atoms
%
lmaxd
,
1
,
MPI_INTEGER
,
0
,
mpi
%
mpi_comm
,
ierr
)
call
MPI_BCAST
(
input
%
preconditioning_param
,
1
,
MPI_DOUBLE_PRECISION
,
0
,
mpi
%
mpi_comm
,
ierr
)
#endif
CALL
ylmnorm_init
(
atoms
%
lmaxd
)
CALL
ylmnorm_init
(
max
(
atoms
%
lmaxd
,
2
*
hybrid
%
lexp
)
)
!
!--> determine more dimensions
!
...
...
types/types_setup.F90
View file @
5720e9a8
...
...
@@ -286,7 +286,7 @@ MODULE m_types_setup
LOGICAL
::
l_calhf
=
.false.
LOGICAL
::
l_addhf
=
.false.
INTEGER
::
ewaldlambda
INTEGER
::
lexp
INTEGER
::
lexp
=
0
INTEGER
::
bands1
!Only read in
INTEGER
::
nbasp
INTEGER
::
maxlcutm1
...
...
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