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fleur
fleur
Commits
97ef6a4d
Commit
97ef6a4d
authored
Dec 13, 2017
by
Uliana Alekseeva
1
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Vectorization in eigen/hsmt_sph.F90
parent
6daa1505
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1
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eigen/hsmt_sph.F90
eigen/hsmt_sph.F90
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eigen/hsmt_sph.F90
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97ef6a4d
...
...
@@ -85,6 +85,8 @@ CONTAINS
COMPLEX
::
isigma_x
(
2
,
2
),
isigma_y
(
2
,
2
),
isigma_z
(
2
,
2
)
COMPLEX
::
chi11so
(
2
,
2
),
chi21so
(
2
,
2
),
chi22so
(
2
,
2
),
angso
(
DIMENSION
%
nvd
,
2
,
2
)
REAL
::
tmp
,
tmp1
,
tmp2
,
tmp3
IF
(
noco
%
l_noco
.AND.
(
.NOT.
noco
%
l_ss
)
)
ALLOCATE
(
aahlp
(
hlpmsize
),
bbhlp
(
hlpmsize
)
)
! ..
...
...
@@ -253,17 +255,30 @@ CONTAINS
DO
nn
=
n0
,
n1
tnn
=
tpi_const
*
atoms
%
taual
(:,
nn
)
!---> set up phase factors
!$OMP SIMD PRIVATE(tmp1,tmp2,tmp3,tmp)
DO
kj
=
1
,
kjmax
rph
(
kj
,
1
)
=
rph
(
kj
,
1
)
+
&
COS
(
DOT_PRODUCT
(
ski
-
(/
lapw
%
k1
(
kj
,
jintsp
),
lapw
%
k2
(
kj
,
jintsp
),
lapw
%
k3
(
kj
,
jintsp
)/)
+
qssbtj
,
tnn
))
IF
(
.NOT.
sym
%
invs
)
THEN
!---> if the system does not posses inversion symmetry
!---> the complex part of the exponential is needed.
cph
(
kj
,
1
)
=
cph
(
kj
,
1
)
+
&
SIN
(
DOT_PRODUCT
((/
lapw
%
k1
(
kj
,
jintsp
),
lapw
%
k2
(
kj
,
jintsp
),
lapw
%
k3
(
kj
,
jintsp
)/)
+
qssbtj
-
ski
,
tnn
))
ENDIF
!rph(kj,1) = rph(kj,1) +&
! COS(DOT_PRODUCT(ski-(/lapw%k1(kj,jintsp),lapw%k2(kj,jintsp),lapw%k3(kj,jintsp)/)+qssbtj,tnn))
tmp1
=
(
ski
(
1
)
-
lapw
%
k1
(
kj
,
jintsp
)
+
qssbtj
(
1
))
*
tnn
(
1
)
tmp2
=
(
ski
(
2
)
-
lapw
%
k2
(
kj
,
jintsp
)
+
qssbtj
(
2
))
*
tnn
(
2
)
tmp3
=
(
ski
(
3
)
-
lapw
%
k3
(
kj
,
jintsp
)
+
qssbtj
(
3
))
*
tnn
(
3
)
tmp
=
cos
(
tmp1
+
tmp2
+
tmp3
)
rph
(
kj
,
1
)
=
rph
(
kj
,
1
)
+
tmp
END
DO
IF
(
.NOT.
sym
%
invs
)
THEN
!---> if the system does not posses inversion symmetry
!---> the complex part of the exponential is needed.
!$OMP SIMD PRIVATE(tmp1,tmp2,tmp3,tmp)
DO
kj
=
1
,
kjmax
! cph(kj,1) = cph(kj,1) +&
! SIN(DOT_PRODUCT((/lapw%k1(kj,jintsp),lapw%k2(kj,jintsp),lapw%k3(kj,jintsp)/)+qssbtj-ski,tnn))
tmp1
=
(
lapw
%
k1
(
kj
,
jintsp
)
+
qssbtj
(
1
)
-
ski
(
1
))
*
tnn
(
1
)
tmp2
=
(
lapw
%
k2
(
kj
,
jintsp
)
+
qssbtj
(
2
)
-
ski
(
2
))
*
tnn
(
2
)
tmp3
=
(
lapw
%
k3
(
kj
,
jintsp
)
+
qssbtj
(
3
)
-
ski
(
3
))
*
tnn
(
3
)
tmp
=
sin
(
tmp1
+
tmp2
+
tmp3
)
cph
(
kj
,
1
)
=
cph
(
kj
,
1
)
+
tmp
END
DO
ENDIF
END
DO
!---> update overlap and l-diagonal hamiltonian matrix
...
...
Gregor Michalicek
@micha
mentioned in commit
b065f991
·
Dec 13, 2017
mentioned in commit
b065f991
mentioned in commit b065f991a342dcf579472ba392dbc888b4f0fc10
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