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fleur
fleur
Commits
c6228eab
Commit
c6228eab
authored
Jun 11, 2018
by
Miriam Hinzen
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Calculate sphere integral in vmts only for mpi rank 0
parent
a0f14ff2
Changes
7
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7 changed files
with
11 additions
and
10 deletions
+11
-10
main/fleur_init.F90
main/fleur_init.F90
+1
-1
mpi/mpi_bc_potden.F90
mpi/mpi_bc_potden.F90
+3
-2
mpi/mpi_reduce_potden.F90
mpi/mpi_reduce_potden.F90
+2
-2
tests/Testing/Temporary/CTestCostData.txt
tests/Testing/Temporary/CTestCostData.txt
+0
-1
tests/Testing/Temporary/LastTest.log
tests/Testing/Temporary/LastTest.log
+0
-3
vgen/psqpw.F90
vgen/psqpw.F90
+2
-1
vgen/vmts.F90
vgen/vmts.F90
+3
-0
No files found.
main/fleur_init.F90
View file @
c6228eab
...
...
@@ -250,7 +250,7 @@
CALL
MPI_BCAST
(
input
%
jspins
,
1
,
MPI_INTEGER
,
0
,
mpi
%
mpi_comm
,
ierr
)
CALL
MPI_BCAST
(
atoms
%
n_u
,
1
,
MPI_INTEGER
,
0
,
mpi
%
mpi_comm
,
ierr
)
CALL
MPI_BCAST
(
atoms
%
lmaxd
,
1
,
MPI_INTEGER
,
0
,
mpi
%
mpi_comm
,
ierr
)
call
MPI_BCAST
(
input
%
preconditioning_param
,
1
,
MPI_DOUBLE
,
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
)
!
...
...
mpi/mpi_bc_potden.F90
View file @
c6228eab
...
...
@@ -27,6 +27,7 @@ CONTAINS
LOGICAL
::
l_nocoAlloc
,
l_denMatAlloc
,
l_vaczAlloc
,
l_pw_wAlloc
CALL
MPI_BCAST
(
potden
%
iter
,
1
,
MPI_INTEGER
,
0
,
mpi
%
mpi_comm
,
ierr
)
CALL
MPI_BCAST
(
potden
%
potdenType
,
1
,
MPI_INTEGER
,
0
,
mpi
%
mpi_comm
,
ierr
)
l_nocoAlloc
=
.FALSE.
l_denMatAlloc
=
.FALSE.
...
...
@@ -51,7 +52,7 @@ CONTAINS
CALL
MPI_BCAST
(
potden
%
pw
,
n
,
MPI_DOUBLE_COMPLEX
,
0
,
mpi
%
mpi_comm
,
ierr
)
n
=
atoms
%
jmtd
*
(
sphhar
%
nlhd
+1
)
*
atoms
%
ntype
*
input
%
jspins
CALL
MPI_BCAST
(
potden
%
mt
,
n
,
MPI_DOUBLE
,
0
,
mpi
%
mpi_comm
,
ierr
)
CALL
MPI_BCAST
(
potden
%
mt
,
n
,
MPI_DOUBLE
_PRECISION
,
0
,
mpi
%
mpi_comm
,
ierr
)
IF
(
l_pw_wAlloc
)
THEN
n
=
stars
%
ng3
*
SIZE
(
potden
%
pw_w
,
2
)
...
...
@@ -60,7 +61,7 @@ CONTAINS
IF
(
l_vaczAlloc
)
THEN
n
=
vacuum
%
nmzd
*
2
*
SIZE
(
potden
%
vacz
,
3
)
CALL
MPI_BCAST
(
potden
%
vacz
,
n
,
MPI_DOUBLE
,
0
,
mpi
%
mpi_comm
,
ierr
)
CALL
MPI_BCAST
(
potden
%
vacz
,
n
,
MPI_DOUBLE
_PRECISION
,
0
,
mpi
%
mpi_comm
,
ierr
)
n
=
vacuum
%
nmzxyd
*
(
stars
%
ng2
-1
)
*
2
*
SIZE
(
potden
%
vacxy
,
4
)
CALL
MPI_BCAST
(
potden
%
vacxy
,
n
,
MPI_DOUBLE_COMPLEX
,
0
,
mpi
%
mpi_comm
,
ierr
)
...
...
mpi/mpi_reduce_potden.F90
View file @
c6228eab
...
...
@@ -45,7 +45,7 @@ CONTAINS
! reduce mt
n
=
atoms
%
jmtd
*
(
sphhar
%
nlhd
+
1
)
*
atoms
%
ntype
*
input
%
jspins
allocate
(
r_b
(
n
)
)
call
MPI_REDUCE
(
potden
%
mt
,
r_b
,
n
,
MPI_DOUBLE
,
MPI_SUM
,
0
,
mpi
%
mpi_comm
,
ierr
)
call
MPI_REDUCE
(
potden
%
mt
,
r_b
,
n
,
MPI_DOUBLE
_PRECISION
,
MPI_SUM
,
0
,
mpi
%
mpi_comm
,
ierr
)
if
(
mpi
%
irank
==
0
)
call
CPP_BLAS_scopy
(
n
,
r_b
,
1
,
potden
%
mt
,
1
)
deallocate
(
r_b
)
...
...
@@ -62,7 +62,7 @@ CONTAINS
if
(
allocated
(
potden
%
vacz
)
)
then
n
=
vacuum
%
nmzd
*
2
*
size
(
potden
%
vacz
,
3
)
allocate
(
r_b
(
n
)
)
call
MPI_REDUCE
(
potden
%
vacz
,
r_b
,
n
,
MPI_DOUBLE
,
MPI_SUM
,
0
,
mpi
%
mpi_comm
,
ierr
)
call
MPI_REDUCE
(
potden
%
vacz
,
r_b
,
n
,
MPI_DOUBLE
_PRECISION
,
MPI_SUM
,
0
,
mpi
%
mpi_comm
,
ierr
)
if
(
mpi
%
irank
==
0
)
call
CPP_BLAS_scopy
(
n
,
r_b
,
1
,
potden
%
vacz
,
1
)
deallocate
(
r_b
)
end
if
...
...
tests/Testing/Temporary/CTestCostData.txt
deleted
100644 → 0
View file @
a0f14ff2
---
tests/Testing/Temporary/LastTest.log
deleted
100644 → 0
View file @
a0f14ff2
Start testing: Jun 08 16:47 CEST
----------------------------------------------------------
End testing: Jun 08 16:47 CEST
vgen/psqpw.F90
View file @
c6228eab
...
...
@@ -98,6 +98,7 @@ contains
end
do
! q=0 term: see (A12) (Coulomb case) or (A13) (Yukawa case)
if
(
mpi
%
irank
==
0
)
then
s
=
0.
do
n
=
1
,
atoms
%
ntype
if
(
potdenType
/
=
POTDEN_TYPE_POTYUK
)
then
...
...
@@ -106,7 +107,7 @@ contains
s
=
s
+
atoms
%
neq
(
n
)
*
real
(
qlm
(
0
,
0
,
n
)
)
*
g0
(
n
)
end
if
end
do
if
(
mpi
%
irank
==
0
)
then
!if
( mpi%irank == 0 ) then
psq
(
1
)
=
qpw
(
1
)
+
(
sfp_const
/
cell
%
omtil
)
*
s
end
if
...
...
vgen/vmts.F90
View file @
c6228eab
...
...
@@ -142,6 +142,7 @@ contains
! SPHERE INTERIOR CONTRIBUTION to the coefficients calculated from the
! values of the sphere Coulomb/Yukawa potential on the sphere boundary
if
(
mpi
%
irank
==
0
)
then
if
(
potdenType
==
POTDEN_TYPE_POTYUK
)
then
allocate
(
il
(
0
:
atoms
%
lmaxd
,
1
:
atoms
%
jmtd
),
kl
(
0
:
atoms
%
lmaxd
,
1
:
atoms
%
jmtd
)
)
end
if
...
...
@@ -189,6 +190,8 @@ contains
end
do
end
if
end
if
end
subroutine
vmts
end
module
m_vmts
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