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fleur
fleur
Commits
7a09599d
Commit
7a09599d
authored
Feb 20, 2018
by
Daniel Wortmann
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Plain Diff
Bugfixes in Forces part:
a) Second spin for force a8 was wrong b) LO contribution to force_a21 was wrong
parent
664d25d9
Changes
2
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2 changed files
with
11 additions
and
9 deletions
+11
-9
cdn/cdnval.F90
cdn/cdnval.F90
+2
-2
force/force_a21_lo.f90
force/force_a21_lo.f90
+9
-7
No files found.
cdn/cdnval.F90
View file @
7a09599d
...
...
@@ -381,7 +381,7 @@ CONTAINS
DO
n
=
1
,
atoms
%
ntype
IF
(
input
%
cdinf
.AND.
mpi
%
irank
==
0
)
WRITE
(
6
,
FMT
=
8001
)
n
DO
l
=
0
,
atoms
%
lmax
(
n
)
DO
ispin
=
jsp_start
,
jsp_end
DO
ispin
=
jsp_start
,
jsp_end
CALL
radfun
(&
l
,
n
,
ispin
,
epar
(
l
,
n
,
ispin
),
vr
(
1
,
0
,
n
,
ispin
),
atoms
,&
f
(
1
,
1
,
l
,
ispin
),
g
(
1
,
1
,
l
,
ispin
),
usdus
,&
...
...
@@ -1022,7 +1022,7 @@ CONTAINS
!---> forces of equ. A8 of Yu et al.
IF
((
input
%
l_f
))
THEN
CALL
timestart
(
"cdnval: force_a8"
)
CALL
force_a8
(
input
,
atoms
,
sphhar
,
ispin
,
vr
,
rho
,&
CALL
force_a8
(
input
,
atoms
,
sphhar
,
ispin
,
vr
(:,:,:,
ispin
)
,
rho
,&
f_a12
,
f_a21
,
f_b4
,
f_b8
,
results
%
force
)
CALL
timestop
(
"cdnval: force_a8"
)
END
IF
...
...
force/force_a21_lo.f90
View file @
7a09599d
...
...
@@ -39,7 +39,7 @@ CONTAINS
! ..
! .. Local Scalars ..
COMPLEX
utulo
,
dtulo
,
cutulo
,
cdtulo
,
ulotulo
INTEGER
lo
,
lop
,
l
,
lp
,
mp
,
lm
,
lmp
,
iatom
,
ie
,
i
,
lolop
,
loplo
,
in
,
m
INTEGER
lo
,
lop
,
l
,
lp
,
mp
,
lm
,
lmp
,
iatom
,
ie
,
i
,
lolop
,
loplo
,
in
,
m
,
lo1
! ..
! ..
!*************** ABBREVIATIONS *****************************************
...
...
@@ -52,6 +52,7 @@ CONTAINS
!***********************************************************************
DO
lo
=
1
,
atoms
%
nlo
(
itype
)
lo1
=
SUM
(
atoms
%
nlo
(:
itype
-1
))
+
lo
l
=
atoms
%
llo
(
lo
,
itype
)
DO
m
=
-
l
,
l
lm
=
l
*
(
l
+1
)
+
m
...
...
@@ -65,10 +66,10 @@ CONTAINS
!
in
=
tlmplm
%
ind
(
lmp
,
lm
,
itype
,
1
)
IF
((
in
.NE.
-9999
)
.OR.
(
lmp
.EQ.
lm
))
THEN
utulo
=
tlmplm
%
tuulo
(
lmp
,
m
,
lo
,
1
)
dtulo
=
tlmplm
%
tdulo
(
lmp
,
m
,
lo
,
1
)
cutulo
=
conjg
(
tlmplm
%
tuulo
(
lmp
,
m
,
lo
,
1
))
cdtulo
=
conjg
(
tlmplm
%
tdulo
(
lmp
,
m
,
lo
,
1
))
utulo
=
tlmplm
%
tuulo
(
lmp
,
m
,
lo
1
,
1
)
dtulo
=
tlmplm
%
tdulo
(
lmp
,
m
,
lo
1
,
1
)
cutulo
=
conjg
(
tlmplm
%
tuulo
(
lmp
,
m
,
lo
1
,
1
))
cdtulo
=
conjg
(
tlmplm
%
tdulo
(
lmp
,
m
,
lo
1
,
1
))
DO
ie
=
1
,
ne
DO
i
=
1
,
3
a21
(
i
,
iatom
)
=
a21
(
i
,
iatom
)
+2.0
*
aimag
(&
...
...
@@ -95,11 +96,12 @@ CONTAINS
DO
iatom
=
sum
(
atoms
%
neq
(:
itype
-1
))
+1
,
sum
(
atoms
%
neq
(:
itype
))
in
=
tlmplm
%
ind
(
lmp
,
lm
,
itype
,
1
)
IF
((
in
.NE.
-9999
)
.OR.
(
lmp
.EQ.
lm
))
THEN
lolop
=
DOT_PRODUCT
(
atoms
%
nlo
(:
itype
-1
),
atoms
%
nlo
(:
itype
-1
)
+1
)/
2
IF
(
lo
.GE.
lop
)
THEN
lolop
=
(
lo
-1
)
*
lo
/
2
+
lop
lolop
=
(
lo
-1
)
*
lo
/
2
+
lop
+
lolop
ulotulo
=
tlmplm
%
tuloulo
(
m
,
mp
,
lolop
,
1
)
ELSE
loplo
=
(
lop
-1
)
*
lop
/
2
+
lo
loplo
=
(
lop
-1
)
*
lop
/
2
+
lo
+
lolop
ulotulo
=
conjg
(
tlmplm
%
tuloulo
(
mp
,
m
,
loplo
,
1
))
ENDIF
DO
ie
=
1
,
ne
...
...
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