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fleur
fleur
Commits
3a93149b
Commit
3a93149b
authored
Jun 25, 2019
by
Matthias Redies
1
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purge slow bessel routine
parent
6c1070d3
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1
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1 changed file
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11 additions
and
12 deletions
+11
-12
hybrid/coulombmatrix.F90
hybrid/coulombmatrix.F90
+11
-12
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hybrid/coulombmatrix.F90
View file @
3a93149b
...
...
@@ -42,12 +42,12 @@ CONTAINS
USE
m_constants
,
ONLY
:
pi_const
USE
m_olap
,
ONLY
:
olap_pw
,
gptnorm
USE
m_trafo
,
ONLY
:
symmetrize
,
bramat_trafo
USE
m_util
,
ONLY
:
sphbessel
,
intgrf
,
intgrf_init
,
primitivef
USE
m_util
,
ONLY
:
intgrf
,
intgrf_init
,
primitivef
USE
m_hsefunctional
,
ONLY
:
change_coulombmatrix
USE
m_wrapper
USE
m_io_hybrid
use
m_ylm
use
m_sphbes
,
only
:
sphbes
IMPLICIT
NONE
TYPE
(
t_xcpot_inbuild
),
INTENT
(
IN
)
::
xcpot
...
...
@@ -100,7 +100,7 @@ CONTAINS
REAL
::
mat
(
hybrid
%
maxindxm1
*
(
hybrid
%
maxindxm1
+
1
)/
2
)
REAL
::
moment
(
hybrid
%
maxindxm1
,
0
:
hybrid
%
maxlcutm1
,
atoms
%
ntype
),
&
moment2
(
hybrid
%
maxindxm1
,
atoms
%
ntype
)
REAL
::
sphbes
(
atoms
%
jmtd
,
0
:
hybrid
%
maxlcutm1
)
REAL
::
sphbes
_var
(
atoms
%
jmtd
,
0
:
hybrid
%
maxlcutm1
)
REAL
::
sphbesmoment1
(
atoms
%
jmtd
,
0
:
hybrid
%
maxlcutm1
)
REAL
::
rarr
(
0
:
hybrid
%
lexp
+
1
),
rarr1
(
0
:
hybrid
%
maxlcutm1
)
REAL
,
ALLOCATABLE
::
gmat
(:,
:),
qnrm
(:)
...
...
@@ -331,7 +331,7 @@ CONTAINS
ALLOCATE
(
sphbesmoment
(
0
:
hybrid
%
lexp
,
atoms
%
ntype
,
nqnrm
),
&
olap
(
hybrid
%
maxindxm1
,
0
:
hybrid
%
maxlcutm1
,
atoms
%
ntype
,
nqnrm
),
&
integral
(
hybrid
%
maxindxm1
,
0
:
hybrid
%
maxlcutm1
,
atoms
%
ntype
,
nqnrm
))
sphbes
=
0
sphbes
_var
=
0
sphbesmoment
=
0
sphbesmoment1
=
0
olap
=
0
...
...
@@ -355,25 +355,24 @@ CONTAINS
DO
itype
=
1
,
atoms
%
ntype
ng
=
atoms
%
jri
(
itype
)
rdum
=
atoms
%
rmt
(
itype
)
sphbes
=
0
sphbes
_var
=
0
sphbesmoment1
=
0
IF
(
qnorm
.EQ.
0
)
THEN
sphbesmoment
(
0
,
itype
,
iqnrm
)
=
rdum
**
3
/
3
DO
i
=
1
,
ng
sphbes
(
i
,
0
)
=
1
sphbes
_var
(
i
,
0
)
=
1
sphbesmoment1
(
i
,
0
)
=
atoms
%
rmsh
(
i
,
itype
)
**
2
/
3
+
(
rdum
**
2
-
atoms
%
rmsh
(
i
,
itype
)
**
2
)/
2
END
DO
ELSE
CALL
sphbessel
(
rarr
,
qnorm
*
rdum
,
hybrid
%
lexp
+
1
)
call
sphbes
(
hybrid
%
lexp
+1
,
qnorm
*
rdum
,
rarr
)
DO
l
=
0
,
hybrid
%
lexp
sphbesmoment
(
l
,
itype
,
iqnrm
)
=
rdum
**
(
l
+
2
)
*
rarr
(
l
+
1
)/
qnorm
END
DO
DO
i
=
ng
,
1
,
-1
rdum
=
atoms
%
rmsh
(
i
,
itype
)
CALL
sphbessel
(
rarr
,
qnorm
*
rdum
,
hybrid
%
lcutm1
(
itype
)
+
1
)
!call sphbes(hybrid%lcutm1(itype)+1, qnorm*rdum, rarr)
call
sphbes
(
hybrid
%
lcutm1
(
itype
)
+1
,
qnorm
*
rdum
,
rarr
)
DO
l
=
0
,
hybrid
%
lcutm1
(
itype
)
sphbes
(
i
,
l
)
=
rarr
(
l
)
sphbes
_var
(
i
,
l
)
=
rarr
(
l
)
IF
(
l
.NE.
0
)
THEN
;
rdum1
=
-
rdum
**
(
1
-
l
)
*
rarr
(
l
-
1
)
ELSE
;
rdum1
=
-
COS
(
qnorm
*
rdum
)/
qnorm
ENDIF
...
...
@@ -387,7 +386,7 @@ CONTAINS
DO
n
=
1
,
hybrid
%
nindxm1
(
l
,
itype
)
! note that hybrid%basm1 already contains one factor rgrid
olap
(
n
,
l
,
itype
,
iqnrm
)
=
&
intgrf
(
atoms
%
rmsh
(:,
itype
)
*
hybrid
%
basm1
(:,
n
,
l
,
itype
)
*
sphbes
(:,
l
),
&
intgrf
(
atoms
%
rmsh
(:,
itype
)
*
hybrid
%
basm1
(:,
n
,
l
,
itype
)
*
sphbes
_var
(:,
l
),
&
atoms
%
jri
,
atoms
%
jmtd
,
atoms
%
rmsh
,
atoms
%
dx
,
atoms
%
ntype
,
itype
,
gridf
)
integral
(
n
,
l
,
itype
,
iqnrm
)
=
&
...
...
@@ -995,7 +994,7 @@ CONTAINS
DO
iqnrm
=
1
,
nqnrm
DO
itype
=
1
,
atoms
%
ntype
rdum
=
qnrm
(
iqnrm
)
*
atoms
%
rmt
(
itype
)
CALL
sphbessel
(
sphbes0
(
0
,
itype
,
iqnrm
),
rdum
,
hybrid
%
lexp
+
2
)
call
sphbes
(
hybrid
%
lexp
+2
,
rdum
,
sphbes0
(
0
,
itype
,
iqnrm
)
)
IF
(
rdum
.NE.
0
)
sphbes0
(
-1
,
itype
,
iqnrm
)
=
COS
(
rdum
)/
rdum
END
DO
END
DO
...
...
Matthias Redies
@redies
mentioned in issue
#280 (closed)
·
Jul 02, 2019
mentioned in issue
#280 (closed)
mentioned in issue #280
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