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fleur
fleur
Commits
79da0981
Commit
79da0981
authored
Apr 06, 2017
by
ua741532
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New OpenMP parallelization in cdn_mt/abcof.F90
parent
2868883a
Changes
2
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2 changed files
with
22 additions
and
63 deletions
+22
-63
cdn_mt/abclocdn.F90
cdn_mt/abclocdn.F90
+6
-6
cdn_mt/abcof.F90
cdn_mt/abcof.F90
+16
-57
No files found.
cdn_mt/abclocdn.F90
View file @
79da0981
...
...
@@ -43,7 +43,7 @@ CONTAINS
COMPLEX
,
INTENT
(
IN
)
::
ylm
(
(
atoms
%
lmaxd
+1
)
**
2
)
COMPLEX
,
INTENT
(
IN
)
::
ccchi
(
2
)
INTEGER
,
INTENT
(
IN
)
::
kvec
(
2
*
(
2
*
atoms
%
llod
+1
),
atoms
%
nlod
)
LOGICAL
,
INTENT
(
OUT
)
::
enough
(
atoms
%
nat
)
LOGICAL
,
INTENT
(
OUT
)
::
enough
! enough(na
)
COMPLEX
,
INTENT
(
INOUT
)
::
acof
(:,
0
:,:)
!(nobd,0:dimension%lmd,atoms%nat)
COMPLEX
,
INTENT
(
INOUT
)
::
bcof
(:,
0
:,:)
!(nobd,0:dimension%lmd,atoms%nat)
COMPLEX
,
INTENT
(
INOUT
)
::
ccof
(
-
atoms
%
llod
:,:,:,:)
!(-atoms%llod:atoms%llod,nobd,atoms%nlod,atoms%nat)
...
...
@@ -60,7 +60,7 @@ CONTAINS
LOGICAL
::
l_real
l_real
=
zMat
%
l_real
! ..
enough
(
na
)
=
.TRUE.
enough
=
.TRUE.
term1
=
con1
*
((
atoms
%
rmt
(
ntyp
)
**
2
)/
2
)
*
phase
!---> the whole program is in hartree units, therefore 1/wronskian is
!---> (rmt**2)/2. the factor i**l, which usually appears in the a, b
...
...
@@ -72,7 +72,7 @@ CONTAINS
IF
(
atoms
%
invsat
(
na
)
.EQ.
0
)
THEN
IF
((
nkvec
(
lo
,
na
))
.LT.
(
2
*
atoms
%
llo
(
lo
,
ntyp
)
+1
))
THEN
enough
(
na
)
=
.FALSE.
enough
=
.FALSE.
nkvec
(
lo
,
na
)
=
nkvec
(
lo
,
na
)
+
1
nbasf
=
nbasf0
(
lo
,
na
)
+
nkvec
(
lo
,
na
)
l
=
atoms
%
llo
(
lo
,
ntyp
)
...
...
@@ -114,7 +114,7 @@ CONTAINS
ELSEIF
(
atoms
%
invsat
(
na
)
.EQ.
1
)
THEN
IF
((
nkvec
(
lo
,
na
))
.LT.
(
2
*
(
2
*
atoms
%
llo
(
lo
,
ntyp
)
+1
)))
THEN
enough
(
na
)
=
.FALSE.
enough
=
.FALSE.
nkvec
(
lo
,
na
)
=
nkvec
(
lo
,
na
)
+
1
nbasf
=
nbasf0
(
lo
,
na
)
+
nkvec
(
lo
,
na
)
l
=
atoms
%
llo
(
lo
,
ntyp
)
...
...
@@ -167,10 +167,10 @@ CONTAINS
CALL
juDFT_error
(
"invsat =/= 0 or 1"
,
calledby
=
"abclocdn"
)
ENDIF
ELSE
enough
(
na
)
=
.FALSE.
enough
=
.FALSE.
ENDIF
! s > eps & l >= 1
END
DO
IF
((
k
.EQ.
nv
)
.AND.
(
.NOT.
enough
(
na
)
))
THEN
IF
((
k
.EQ.
nv
)
.AND.
(
.NOT.
enough
))
THEN
WRITE
(
6
,
FMT
=*
)
'abclocdn did not find enough linearly independent'
WRITE
(
6
,
FMT
=*
)
'ccof coefficient-vectors.'
CALL
juDFT_error
(
"did not find enough lin. ind. ccof-vectors"
,
calledby
=
"abclocdn"
)
...
...
cdn_mt/abcof.F90
View file @
79da0981
...
...
@@ -51,8 +51,6 @@ CONTAINS
REAL
alo1
(
atoms
%
nlod
,
atoms
%
ntype
),
blo1
(
atoms
%
nlod
,
atoms
%
ntype
),
clo1
(
atoms
%
nlod
,
atoms
%
ntype
)
COMPLEX
ylm
(
(
atoms
%
lmaxd
+1
)
**
2
)
COMPLEX
ccchi
(
2
,
2
)
!$ COMPLEX, ALLOCATABLE :: acof_loc(:,:), bcof_loc(:,:)
!$ COMPLEX, ALLOCATABLE :: acof_inv(:,:), bcof_inv(:,:)
LOGICAL
enough
(
atoms
%
nat
),
apw
(
0
:
atoms
%
lmaxd
,
atoms
%
ntype
)
REAL
,
ALLOCATABLE
::
work_r
(:)
COMPLEX
,
ALLOCATABLE
::
work_c
(:)
...
...
@@ -106,40 +104,30 @@ CONTAINS
ENDIF
!---> loop over atom types
natom
=
0
!$OMP PARALLEL DO &
!$OMP& DEFAULT(none)&
!$OMP& PRIVATE(n,nn,natom,k,i,work_r,work_c,ccchi,kspin,fk,s,r1,fj,dfj,l,df,wronk,tmk,phase,&
!$OMP& inap,nap,j,fkr,fkp,ylm,ll1,m,c_0,c_1,c_2,jatom,lmp,inv_f,lm)&
!$OMP& SHARED(noco,atoms,sym,cell,oneD,lapw,nvmax,ne,zMat,usdus,ci,iintsp,&
!$OMP& jspin,bkpt,qss1,qss2,qss3,&
!$OMP& apw,const,nobd,&
!$OMP& alo1,blo1,clo1,kvec,nbasf0,nkvec,enough,&
!$OMP& acof,bcof,ccof)
DO
n
=
1
,
atoms
%
ntype
! ----> loop over equivalent atoms
DO
nn
=
1
,
atoms
%
neq
(
n
)
natom
=
natom
+
1
natom
=
0
DO
i
=
1
,
n
-1
natom
=
natom
+
atoms
%
neq
(
i
)
ENDDO
natom
=
natom
+
nn
IF
((
atoms
%
invsat
(
natom
)
.EQ.
0
)
.OR.
(
atoms
%
invsat
(
natom
)
.EQ.
1
))
THEN
!---> loop over lapws
!$OMP PARALLEL IF(enough(natom)) &
!$OMP& DEFAULT(none)&
!$OMP& PRIVATE(k,i,work_r,work_c,ccchi,kspin,fk,s,r1,fj,dfj,l,df,wronk,tmk,phase,&
!$OMP& inap,nap,j,fkr,fkp,ylm,ll1,m,c_0,c_1,c_2,jatom,lmp,inv_f,lm,&
!$OMP& acof_loc,bcof_loc,acof_inv,bcof_inv)&
!$OMP& SHARED(noco,atoms,sym,cell,oneD,lapw,nvmax,ne,zMat,usdus,n,ci,iintsp,&
!$OMP& jspin,bkpt,qss1,qss2,qss3,&
!$OMP& apw,const,natom,&
!$OMP& nobd,&
!$OMP& alo1,blo1,clo1,kvec,nbasf0,nkvec,enough,acof,bcof)&
!$OMP& REDUCTION(+:ccof)
IF
(
zmat
%
l_real
)
THEN
ALLOCATE
(
work_r
(
nobd
)
)
ELSE
ALLOCATE
(
work_c
(
nobd
)
)
ENDIF
!$ ALLOCATE(acof_loc(nobd,0:size(acof,2)-1),bcof_loc(nobd,0:size(acof,2)-1))
!$ acof_loc(:,:) = cmplx(0.0,0.0)
!$ bcof_loc(:,:) = cmplx(0.0,0.0)
!$ if (noco%l_soc.and.sym%invs) THEN
!$ IF (atoms%invsat(natom).EQ.1) THEN
!$ ALLOCATE(acof_inv(nobd,0:size(acof,2)-1),bcof_inv(nobd,0:size(acof,2)-1))
!$ acof_inv(:,:) = cmplx(0.0,0.0)
!$ bcof_inv(:,:) = cmplx(0.0,0.0)
!$ ENDIF
!$ endif
!$OMP DO
DO
k
=
1
,
nvmax
IF
(
.NOT.
noco
%
l_noco
)
THEN
IF
(
zmat
%
l_real
)
THEN
...
...
@@ -232,7 +220,6 @@ CONTAINS
c_1
=
c_0
*
fj
(
l
)
c_2
=
c_0
*
dfj
(
l
)
! ----> loop over bands
!$ if (.false.) THEN
IF
(
zmat
%
l_real
)
THEN
acof
(:
ne
,
lm
,
natom
)
=
acof
(:
ne
,
lm
,
natom
)
+
c_1
*
work_r
(:
ne
)
bcof
(:
ne
,
lm
,
natom
)
=
bcof
(:
ne
,
lm
,
natom
)
+
c_2
*
work_r
(:
ne
)
...
...
@@ -240,14 +227,6 @@ CONTAINS
acof
(:
ne
,
lm
,
natom
)
=
acof
(:
ne
,
lm
,
natom
)
+
c_1
*
work_c
(:
ne
)
bcof
(:
ne
,
lm
,
natom
)
=
bcof
(:
ne
,
lm
,
natom
)
+
c_2
*
work_c
(:
ne
)
END
IF
!$ endif
!$ if (zmat%l_real) THEN
!$ acof_loc(:ne,lm) = acof_loc(:ne,lm) + c_1 * work_r(:ne)
!$ bcof_loc(:ne,lm) = bcof_loc(:ne,lm) + c_2 * work_r(:ne)
!$ else
!$ acof_loc(:ne,lm) = acof_loc(:ne,lm) + c_1 * work_c(:ne)
!$ bcof_loc(:ne,lm) = bcof_loc(:ne,lm) + c_2 * work_c(:ne)
!$ endif
IF
(
noco
%
l_soc
.AND.
sym
%
invs
)
THEN
IF
(
atoms
%
invsat
(
natom
)
.EQ.
1
)
THEN
...
...
@@ -256,46 +235,26 @@ CONTAINS
inv_f
=
(
-1
)
**
(
l
-
m
)
c_1
=
CONJG
(
c_1
)
*
inv_f
c_2
=
CONJG
(
c_2
)
*
inv_f
!$ if (.false.) THEN
CALL
CPP_BLAS_caxpy
(
ne
,
c_1
,
work_c
,
1
,
acof
(
1
,
lmp
,
jatom
),
1
)
CALL
CPP_BLAS_caxpy
(
ne
,
c_2
,
work_c
,
1
,
bcof
(
1
,
lmp
,
jatom
),
1
)
!$ endif
!$ CALL CPP_BLAS_caxpy(ne,c_1,work_c,1,acof_inv(1,lmp),1)
!$ CALL CPP_BLAS_caxpy(ne,c_2,work_c,1,bcof_inv(1,lmp),1)
ENDIF
ENDIF
ENDDO
! loop over m
ENDDO
! loop over l
IF
(
.NOT.
enough
(
natom
))
THEN
CALL
abclocdn
(
atoms
,
sym
,
noco
,
ccchi
(
1
,
jspin
),
kspin
,
iintsp
,
const
,
phase
,
ylm
,
n
,
natom
,
k
,&
s
,
nvmax
,
ne
,
nbasf0
,
alo1
,
blo1
,
clo1
,
kvec
(
1
,
1
,
natom
),
nkvec
,
enough
,
acof
,
bcof
,
ccof
,
zMat
)
s
,
nvmax
,
ne
,
nbasf0
,
alo1
,
blo1
,
clo1
,
kvec
(
1
,
1
,
natom
),
nkvec
,
enough
(
natom
)
,
acof
,
bcof
,
ccof
,
zMat
)
ENDIF
ENDDO
! loop over LAPWs
!$OMP END DO
!$OMP CRITICAL
!$ acof(:,:,natom) = acof(:,:,natom) + acof_loc(:,:)
!$ bcof(:,:,natom) = bcof(:,:,natom) + bcof_loc(:,:)
!$ if (noco%l_soc.and.sym%invs) THEN
!$ IF (atoms%invsat(natom).EQ.1) THEN
!$ jatom = sym%invsatnr(natom)
!$ acof(:,:,jatom) = acof(:,:,jatom) + acof_inv(:,:)
!$ bcof(:,:,jatom) = bcof(:,:,jatom) + bcof_inv(:,:)
!$ ENDIF
!$ endif
!$OMP END CRITICAL
!$ DEALLOCATE(acof_loc,bcof_loc)
!$ if (noco%l_soc.and.sym%invs) THEN
!$ IF (atoms%invsat(natom).EQ.1) DEALLOCATE(acof_inv,bcof_inv)
!$ endif
IF
(
zmat
%
l_real
)
THEN
DEALLOCATE
(
work_r
)
ELSE
DEALLOCATE
(
work_c
)
ENDIF
!$OMP END PARALLEL
ENDIF
! invsatom == ( 0 v 1 )
ENDDO
! loop over equivalent atoms
ENDDO
! loop over atom types
!$OMP END PARALLEL DO
ENDDO
! loop over interstitial spin
IF
(
noco
%
l_soc
.AND.
sym
%
invs
)
THEN
...
...
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