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fleur
fleur
Commits
f9106e3b
Commit
f9106e3b
authored
Jun 04, 2018
by
Daniel Wortmann
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Merge branch 'develop' of iffgit.fz-juelich.de:fleur/fleur into develop
parents
1bf666ed
a27b4cbc
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2
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23 deletions
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-23
cdn/cdnovlp.F90
cdn/cdnovlp.F90
+1
-1
diagonalization/scalapack.F90
diagonalization/scalapack.F90
+7
-22
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cdn/cdnovlp.F90
View file @
f9106e3b
...
...
@@ -223,7 +223,7 @@
&
,
calledby
=
"cdnovlp"
)
ENDIF
acoff
(
n
)
=
rh
(
atoms
%
jri
(
n
),
n
)
*
EXP
(
alpha
(
n
)
*
atoms
%
rmt
(
n
)
*
atoms
%
rmt
(
n
)
)
WRITE
(
6
,
FMT
=
8010
)
alpha
(
n
),
acoff
(
n
)
!
WRITE (6,FMT=8010) alpha(n),acoff(n)
DO
j
=
1
,
atoms
%
jri
(
n
)
-
1
rh
(
j
,
n
)
=
acoff
(
n
)
*
EXP
(
-
alpha
(
n
)
*
rat
(
j
,
n
)
**
2
)
ENDDO
...
...
diagonalization/scalapack.F90
View file @
f9106e3b
...
...
@@ -12,24 +12,16 @@ CONTAINS
!- Parallel eigensystem solver - driver routine; gb99
! Uses the SCALAPACK for the actual diagonalization
!
! m ........ actual (=leading) dimension of full a & b matrices
! must be probldeem size, as input a, b are one-dimensional
! and shall be redistributed to two-dimensional matrices
! actual (=leading) dimension of eigenvector z(,)
! n ........ number of columns of full (sub)matrix ( about n/np)
! neigd..... second (=column) dimension of eigenvector matrix
! myid ..... id of node (normally irank)
! np ....... number of processors (normally isize)
! SUB_COMM.. communicator for MPI
! a,b .... packed (sub)matrices, here expanded to non-packed
! z,eig .... eigenvectors and values, output
! num ...... number of ev's searched (and found) on this node
! hmat ..... Hamiltonian matrix
! smat ..... overlap matrix
! ne ....... number of ev's searched (and found) on this node
! On input, overall number of ev's searched,
! On output, local number of ev's found
! eig ...... eigenvalues, output
! ev ....... eigenvectors, output
!
!----------------------------------------------------
!
!#include"cpp_arch.h"
#include"cpp_double.h"
USE
m_juDFT
USE
m_types_mpimat
...
...
@@ -47,15 +39,8 @@ CONTAINS
#endif
!... Local variables
!
INTEGER
nc
,
ic
,
ir
,
n_sym
,
jsym
,
num_j
,
icm
,
n_bound
INTEGER
i
,
j
,
k
,
l
,
info
,
i_plus
,
i_dim
INTEGER
nprow
,
npcol
,
myrowssca
,
nsq
,
nprow2
,
npcol2
INTEGER
myrow
,
mycol
,
mycolssca
,
ierr
,
me
,
ierr2
INTEGER
iamblacs
,
myrowblacs
,
mycolblacs
,
npblacs
INTEGER
ictxtblacs
,
err
INTEGER
,
ALLOCATABLE
::
iwork
(:),
iusermap
(:,:)
INTEGER
,
ALLOCATABLE
::
iblacsnums
(:),
ihelp
(:)
REAL
,
ALLOCATABLE
::
dwork
(:)
INTEGER
i
,
ierr
,
err
INTEGER
,
ALLOCATABLE
::
iwork
(:)
REAL
,
ALLOCATABLE
::
rwork
(:)
INTEGER
::
lrwork
...
...
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