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fleur
fleur
Commits
7618f36e
Commit
7618f36e
authored
Sep 25, 2018
by
Uliana Alekseeva
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cuf kernel in hsmt_ab
parent
08c083af
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1
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30 additions
and
41 deletions
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-41
eigen/hsmt_ab.F90
eigen/hsmt_ab.F90
+30
-41
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eigen/hsmt_ab.F90
View file @
7618f36e
...
...
@@ -19,34 +19,6 @@ CONTAINS
#ifdef _CUDA
!private
!ATTRIBUTE(globali) &
SUBROUTINE
build_ab
(
iintsp
,
n
,
lmax
,
ab_size
,
ylm
,
c_ph
,
fj
,
gj
,
ab
)
integer
,
intent
(
in
)
::
iintsp
,
n
,
lmax
,
ab_size
complex
,
intent
(
in
)
::
ylm
(:,:),
c_ph
(:,:)
real
,
device
,
intent
(
in
)
::
fj
(:,:,:),
gj
(:,:,:)
complex
,
device
,
intent
(
out
)
::
ab
(:,:)
integer
::
k
,
l
,
ll1
,
m
complex
::
term
,
term2
! k = (blockidx%x-1)*blockdim%x + threadidx%x
! if (k<n) then
DO
k
=
1
,
n
DO
l
=
0
,
lmax
ll1
=
l
*
(
l
+1
)
DO
m
=
-
l
,
l
term
=
c_ph
(
k
,
iintsp
)
*
ylm
(
k
,
ll1
+
m
+1
)
term2
=
fj
(
k
,
l
+1
,
iintsp
)
*
term
ab
(
k
,
ll1
+
m
+1
)
=
CONJG
(
term2
)
!fj(k,l+1,iintsp)*term
term2
=
gj
(
k
,
l
+1
,
iintsp
)
*
term
ab
(
k
,
ll1
+
m
+1
+
ab_size
)
=
CONJG
(
term2
)
!gj(k,l+1,iintsp)*term
END
DO
END
DO
ENDDO
!k-loop
END
SUBROUTINE
build_ab
SUBROUTINE
hsmt_ab_gpu
(
sym
,
atoms
,
noco
,
ispin
,
iintsp
,
n
,
na
,
cell
,
lapw
,
fj
,
gj
,
ab
,
ab_size
,
l_nonsph
,
abclo
,
alo1
,
blo1
,
clo1
)
!Calculate overlap matrix
USE
m_constants
,
ONLY
:
fpi_const
,
tpi_const
...
...
@@ -66,23 +38,29 @@ CONTAINS
INTEGER
,
INTENT
(
OUT
)
::
ab_size
! ..
! .. Array Arguments ..
REAL
,
INTENT
(
IN
)
::
fj
(:,:,:),
gj
(:,:,:)
REAL
,
INTENT
(
IN
)
::
fj
(:,:,:),
gj
(:,:,:)
COMPLEX
,
DEVICE
,
INTENT
(
OUT
)
::
ab
(:,:)
!Optional arguments if abc coef for LOs are needed
COMPLEX
,
INTENT
(
INOUT
),
OPTIONAL
::
abclo
(:,
-
atoms
%
llod
:,:,:)
REAL
,
INTENT
(
IN
),
OPTIONAL
::
alo1
(:),
blo1
(:),
clo1
(:)
INTEGER
::
np
,
k
,
l
,
ll1
,
m
,
lmax
,
nkvec
,
lo
,
lm
,
invsfct
complex
::
term
,
term2
real
::
th
,
v
(
3
),
bmrot
(
3
,
3
),
vmult
(
3
)
COMPLEX
,
allocatable
::
ylm
(:,:)
complex
,
allocatable
::
c_ph
(:,:)
real
,
allocatable
::
gkrot
(:,:)
REAL
::
th
,
v
(
3
),
bmrot
(
3
,
3
),
vmult
(
3
)
COMPLEX
,
ALLOCATABLE
::
ylm
(:,:)
COMPLEX
,
ALLOCATABLE
::
c_ph
(:,:)
REAL
,
ALLOCATABLE
::
gkrot
(:,:)
LOGICAL
::
l_apw
COMPLEX
::
term
REAL
,
ALLOCATABLE
,
DEVICE
::
fj_dev
(:,:,:),
gj_dev
(:,:,:)
COMPLEX
,
ALLOCATABLE
,
DEVICE
::
c_ph_dev
(:,:)
COMPLEX
,
ALLOCATABLE
,
DEVICE
::
ylm_dev
(:,:)
ALLOCATE
(
fj_dev
(
MAXVAL
(
lapw
%
nv
),
atoms
%
lmaxd
+1
,
MERGE
(
2
,
1
,
noco
%
l_noco
)))
ALLOCATE
(
gj_dev
(
MAXVAL
(
lapw
%
nv
),
atoms
%
lmaxd
+1
,
MERGE
(
2
,
1
,
noco
%
l_noco
)))
ALLOCATE
(
c_ph_dev
(
lapw
%
nv
(
1
),
MERGE
(
2
,
1
,
noco
%
l_ss
)))
ALLOCATE
(
ylm_dev
(
lapw
%
nv
(
1
),(
atoms
%
lmaxd
+1
)
**
2
))
fj_dev
(:,:,:)
=
fj
(:,:,:)
gj_dev
(:,:,:)
=
gj
(:,:,:)
...
...
@@ -99,7 +77,8 @@ CONTAINS
np
=
sym
%
invtab
(
atoms
%
ngopr
(
na
))
!---> set up phase factors
CALL
lapw
%
phase_factors
(
iintsp
,
atoms
%
taual
(:,
na
),
noco
%
qss
,
c_ph
(:,
iintsp
))
c_ph_dev
=
c_ph
IF
(
np
==
1
)
THEN
gkrot
(:,
1
:
lapw
%
nv
(
iintsp
))
=
lapw
%
gk
(:,
1
:
lapw
%
nv
(
iintsp
),
iintsp
)
ELSE
...
...
@@ -118,9 +97,19 @@ CONTAINS
vmult
(:)
=
gkrot
(:,
k
)
CALL
ylm4
(
lmax
,
vmult
,
ylm
(
k
,:))
ENDDO
ylm_dev
=
ylm
!--> synthesize the complex conjugates of a and b
CALL
build_ab
(
iintsp
,
lapw
%
nv
(
1
),
lmax
,
ab_size
,
ylm
,
c_ph
,
fj_dev
,
gj_dev
,
ab
)
!$cuf kernel do <<<*,256>>>
DO
k
=
1
,
lapw
%
nv
(
1
)
DO
l
=
0
,
lmax
ll1
=
l
*
(
l
+1
)
DO
m
=
-
l
,
l
ab
(
k
,
ll1
+
m
+1
)
=
CONJG
(
fj_dev
(
k
,
l
+1
,
iintsp
)
*
c_ph_dev
(
k
,
iintsp
)
*
ylm_dev
(
k
,
ll1
+
m
+1
))
ab
(
k
,
ll1
+
m
+1
+
ab_size
)
=
CONJG
(
gj_dev
(
k
,
l
+1
,
iintsp
)
*
c_ph_dev
(
k
,
iintsp
)
*
ylm_dev
(
k
,
ll1
+
m
+1
))
END
DO
END
DO
ENDDO
!k-loop
IF
(
PRESENT
(
abclo
))
THEN
...
...
@@ -176,11 +165,11 @@ CONTAINS
REAL
,
INTENT
(
IN
),
OPTIONAL
::
alo1
(:),
blo1
(:),
clo1
(:)
INTEGER
::
np
,
k
,
l
,
ll1
,
m
,
lmax
,
nkvec
,
lo
,
lm
,
invsfct
complex
::
term
real
::
th
,
v
(
3
),
bmrot
(
3
,
3
),
vmult
(
3
)
COMPLEX
::
term
REAL
::
th
,
v
(
3
),
bmrot
(
3
,
3
),
vmult
(
3
)
COMPLEX
::
ylm
((
atoms
%
lmaxd
+1
)
**
2
)
complex
,
allocatable
::
c_ph
(:,:)
real
,
allocatable
::
gkrot
(:,:)
COMPLEX
,
ALLOCATABLE
::
c_ph
(:,:)
REAL
,
ALLOCATABLE
::
gkrot
(:,:)
LOGICAL
::
l_apw
ALLOCATE
(
c_ph
(
lapw
%
nv
(
1
),
MERGE
(
2
,
1
,
noco
%
l_ss
)))
...
...
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