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kkr
jukkr
Commits
cc1170fc
Commit
cc1170fc
authored
3 years ago
by
Manuel Dias
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bug fix: constraining fields not saved properly when using torque constraints
parent
0bc7a8ae
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source/common/torque.f90
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cc1170fc
...
...
@@ -264,9 +264,9 @@ contains
bfield
%
bfield_constr
(
iatom
,:)
=
c_old
-
dot_product
(
c_old
,
magdir_old
)
*
magdir_old
-
(
magdir_it
-
dot_product
(
magdir_it
,
magdir_old
)
*
magdir_old
)
*
bfac
end
if
if
(
t_inc
%
i_write
>
1
)
write
(
1337
,
'(" itscf, iatom, ibfield_constr, bfield_constr= ",3i4,100f16.8)'
)
t_inc
%
i_iteration
,
iatom
,
bfield
%
ibfield_constr
,
bfield
%
bfield_constr
(
iatom
,:)
! MdSD: constraining fields
bconstr
(
1
:
3
)
=
bfield
%
bfield_constr
(
iatom
,:)
end
if
! MdSD: constraining fields
bconstr
(
1
:
3
)
=
bfield
%
bfield_constr
(
iatom
,:)
!if(density%magmomentfixed == 6) then ! constraining fields
! temp2 = 0.d0
! do ilm=1,lmmax
...
...
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Philipp Rüssmann
@ruess
mentioned in commit
cbb5645d
·
2 years ago
mentioned in commit
cbb5645d
mentioned in commit cbb5645d48afdad6e29c449ffb1dc770c3ecb55f
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