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fleur
fleur
Commits
a470eb5f
Commit
a470eb5f
authored
May 02, 2017
by
Daniel Wortmann
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Small changes to output
parent
441b85a5
Changes
4
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4 changed files
with
6 additions
and
6 deletions
+6
-6
diagonalization/chani.F90
diagonalization/chani.F90
+2
-2
eigen/lodpot.f90
eigen/lodpot.f90
+1
-1
io/eig66_io.F90
io/eig66_io.F90
+2
-2
mpi/setupMPI.F90
mpi/setupMPI.F90
+1
-1
No files found.
diagonalization/chani.F90
View file @
a470eb5f
...
@@ -383,11 +383,11 @@ endif
...
@@ -383,11 +383,11 @@ endif
ENDIF
ENDIF
IF
(
MOD
(
ierr
/
8
,
2
)
.NE.
0
)
THEN
IF
(
MOD
(
ierr
/
8
,
2
)
.NE.
0
)
THEN
WRITE
(
6
,
*
)
myid
,
' PDSTEBZ failed to compute eigenvalues'
WRITE
(
6
,
*
)
myid
,
' PDSTEBZ failed to compute eigenvalues'
!CALL CPP_flush(6
)
CALL
judft_error
(
"SCALAPACK failed to solve eigenvalue problem"
,
calledby
=
"chani.F90"
)
ENDIF
ENDIF
IF
(
MOD
(
ierr
/
16
,
2
)
.NE.
0
)
THEN
IF
(
MOD
(
ierr
/
16
,
2
)
.NE.
0
)
THEN
WRITE
(
6
,
*
)
myid
,
' B was not positive definite, Cholesky failed at'
,
ifail
(
1
)
WRITE
(
6
,
*
)
myid
,
' B was not positive definite, Cholesky failed at'
,
ifail
(
1
)
!CALL CPP_flush(6
)
CALL
judft_error
(
"SCALAPACK failed: B was not positive definite"
,
calledby
=
"chani.F90"
)
ENDIF
ENDIF
ENDIF
ENDIF
IF
(
num2
<
num1
)
THEN
IF
(
num2
<
num1
)
THEN
...
...
eigen/lodpot.f90
View file @
a470eb5f
...
@@ -60,7 +60,7 @@ CONTAINS
...
@@ -60,7 +60,7 @@ CONTAINS
e
=
1.0
e
=
1.0
ch
(
0
:
9
)
=
(/
's'
,
'p'
,
'd'
,
'f'
,
'g'
,
'h'
,
'i'
,
'j'
,
'k'
,
'l'
/)
ch
(
0
:
9
)
=
(/
's'
,
'p'
,
'd'
,
'f'
,
'g'
,
'h'
,
'i'
,
'j'
,
'k'
,
'l'
/)
DO
jsp
=
1
,
input
%
jspins
DO
jsp
=
1
,
input
%
jspins
IF
(
input
%
jspins
.GT.
1
)
WRITE
(
6
,
'(A,i3)'
)
' Spin: '
,
jsp
!
IF( input%jspins .GT. 1 ) WRITE(6,'(A,i3)') ' Spin: ',jsp
!$OMP PARALLEL DO DEFAULT(none) &
!$OMP PARALLEL DO DEFAULT(none) &
!$OMP SHARED(atoms,enpara,jsp,l_done,mpi,vr,c,el,ch,lo_done,ello) &
!$OMP SHARED(atoms,enpara,jsp,l_done,mpi,vr,c,el,ch,lo_done,ello) &
!$OMP PRIVATE(n,nqn,nqn_lo,d,rn,msh,f,vrd,j,t1,t2,rr,l,node,nodeu,e,start,us,dus,e_lo,e_up) &
!$OMP PRIVATE(n,nqn,nqn_lo,d,rn,msh,f,vrd,j,t1,t2,rr,l,node,nodeu,e,start,us,dus,e_lo,e_up) &
...
...
io/eig66_io.F90
View file @
a470eb5f
...
@@ -66,7 +66,7 @@ CONTAINS
...
@@ -66,7 +66,7 @@ CONTAINS
id
=
eig66_data_newid
(
mode
)
id
=
eig66_data_newid
(
mode
)
PRINT
*
,
"open_eig:"
,
id
,
mode
!
PRINT *,"open_eig:",id,mode
CALL
timestart
(
"Open file/memory for IO of eig66"
)
CALL
timestart
(
"Open file/memory for IO of eig66"
)
SELECT
CASE
(
eig66_data_mode
(
id
))
SELECT
CASE
(
eig66_data_mode
(
id
))
...
@@ -94,7 +94,7 @@ CONTAINS
...
@@ -94,7 +94,7 @@ CONTAINS
CHARACTER
(
LEN
=*
),
INTENT
(
IN
),
OPTIONAL
::
filename
CHARACTER
(
LEN
=*
),
INTENT
(
IN
),
OPTIONAL
::
filename
INTEGER
::
mode
INTEGER
::
mode
mode
=
eig66_data_mode
(
id
)
mode
=
eig66_data_mode
(
id
)
PRINT
*
,
"close_eig:"
,
id
,
mode
!
PRINT*,"close_eig:",id,mode
SELECT
CASE
(
mode
)
SELECT
CASE
(
mode
)
CASE
(
DA_mode
)
CASE
(
DA_mode
)
CALL
close_eig_DA
(
id
,
filename
)
CALL
close_eig_DA
(
id
,
filename
)
...
...
mpi/setupMPI.F90
View file @
a470eb5f
...
@@ -140,7 +140,7 @@ CONTAINS
...
@@ -140,7 +140,7 @@ CONTAINS
CALL
MPI_COMM_GROUP
(
mpi
%
MPI_COMM
,
WORLD_GROUP
,
ierr
)
CALL
MPI_COMM_GROUP
(
mpi
%
MPI_COMM
,
WORLD_GROUP
,
ierr
)
CALL
MPI_GROUP_INCL
(
WORLD_GROUP
,
mpi
%
n_size
,
i_mygroup
,
SUB_GROUP
,
ierr
)
CALL
MPI_GROUP_INCL
(
WORLD_GROUP
,
mpi
%
n_size
,
i_mygroup
,
SUB_GROUP
,
ierr
)
CALL
MPI_COMM_CREATE
(
mpi
%
MPI_COMM
,
SUB_GROUP
,
mpi
%
SUB_COMM
,
ierr
)
CALL
MPI_COMM_CREATE
(
mpi
%
MPI_COMM
,
SUB_GROUP
,
mpi
%
SUB_COMM
,
ierr
)
write
(
*
,
"(a,i0,100i4)"
)
"MPI:"
,
mpi
%
sub_comm
,
mpi
%
irank
,
mpi
%
n_groups
,
mpi
%
n_size
,
n
,
i_mygroup
!
write (*,"(a,i0,100i4)") "MPI:",mpi%sub_comm,mpi%irank,mpi%n_groups,mpi%n_size,n,i_mygroup
CALL
MPI_COMM_RANK
(
mpi
%
SUB_COMM
,
mpi
%
n_rank
,
ierr
)
CALL
MPI_COMM_RANK
(
mpi
%
SUB_COMM
,
mpi
%
n_rank
,
ierr
)
#endif
#endif
...
...
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