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Anoop Chandran
fleur
Commits
0918e4cf
Commit
0918e4cf
authored
Aug 01, 2019
by
Gregor Michalicek
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Hopefully fix plotting with offdiagonal density parts
parent
75a3b3eb
Changes
1
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1 changed file
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7 additions
and
19 deletions
+7
-19
optional/pldngen.f90
optional/pldngen.f90
+7
-19
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optional/pldngen.f90
View file @
0918e4cf
...
...
@@ -87,10 +87,9 @@ SUBROUTINE pldngen(mpi,sym,stars,atoms,sphhar,vacuum,&
!---> for testing: output of offdiag. output density matrix. to plot the
!---> offdiag. part of the output density matrix, that part has to be
!---> written the file rhomt21 in cdnmt.
LOGICAL
::
l_
fmpl2
,
l_
qfix
LOGICAL
::
l_qfix
REAL
::
cdn11
,
cdn22
COMPLEX
::
cdn21
COMPLEX
,
ALLOCATABLE
::
rho21
(:,:,:)
!---> end of test part
zero
=
0.0
;
czero
=
CMPLX
(
0.0
,
0.0
)
...
...
@@ -166,21 +165,11 @@ SUBROUTINE pldngen(mpi,sym,stars,atoms,sphhar,vacuum,&
END
IF
END
IF
!---> for testing: read offdiag. output density matrix
INQUIRE
(
file
=
'rhomt21'
,
exist
=
l_fmpl2
)
IF
(
l_fmpl2
)
THEN
ALLOCATE
(
rho21
(
atoms
%
jmtd
,
0
:
sphhar
%
nlhd
,
atoms
%
ntype
)
)
OPEN
(
26
,
file
=
'rhomt21'
,
form
=
'unformatted'
,
status
=
'unknown'
)
READ
(
26
)
rho21
CLOSE
(
26
)
END
IF
!---> end of test output
!---> calculate the charge and magnetization density in the muffin tins
DO
ityp
=
1
,
atoms
%
ntype
DO
ilh
=
0
,
sphhar
%
nlh
(
atoms
%
ntypsy
(
ityp
))
DO
iri
=
1
,
atoms
%
jri
(
ityp
)
IF
(
.NOT.
l_fmpl
2
)
THEN
IF
(
SIZE
(
den
%
mt
,
4
)
.LE.
2
)
THEN
cdnup
=
rho
(
iri
,
ilh
,
ityp
,
1
)
cdndown
=
rho
(
iri
,
ilh
,
ityp
,
2
)
theta
=
noco
%
beta
(
ityp
)
...
...
@@ -195,11 +184,13 @@ SUBROUTINE pldngen(mpi,sym,stars,atoms,sphhar,vacuum,&
!---> for testing: output of offdiag. output density matrix
cdn11
=
rho
(
iri
,
ilh
,
ityp
,
1
)
cdn22
=
rho
(
iri
,
ilh
,
ityp
,
2
)
cdn21
=
rho21
(
iri
,
ilh
,
ityp
)
cdn21
=
CMPLX
(
den
%
mt
(
iri
,
ilh
,
ityp
,
3
),
den
%
mt
(
iri
,
ilh
,
ityp
,
4
)
)
CALL
rot_den_mat
(
noco
%
alph
(
ityp
),
noco
%
beta
(
ityp
),
cdn11
,
cdn22
,
cdn21
)
rho
(
iri
,
ilh
,
ityp
,
1
)
=
cdn11
+
cdn22
rho
(
iri
,
ilh
,
ityp
,
2
)
=
2
*
REAL
(
cdn21
)
rho
(
iri
,
ilh
,
ityp
,
3
)
=
2
*
AIMAG
(
cdn21
)
rho
(
iri
,
ilh
,
ityp
,
2
)
=
2.0
*
REAL
(
cdn21
)
! Note: The minus sign in the following line is temporary to adjust for differences in the offdiagonal
! part of the density between this fleur version and ancient (v0.26) fleur.
rho
(
iri
,
ilh
,
ityp
,
3
)
=
-2.0
*
AIMAG
(
cdn21
)
rho
(
iri
,
ilh
,
ityp
,
4
)
=
cdn11
-
cdn22
!---> end of test part
END
IF
...
...
@@ -207,9 +198,6 @@ SUBROUTINE pldngen(mpi,sym,stars,atoms,sphhar,vacuum,&
END
DO
END
DO
IF
(
l_fmpl2
)
THEN
DEALLOCATE
(
rho21
)
END
IF
!---> fouriertransform the diagonal part of the density matrix
!---> in the interstitial, qpw, to real space (ris)
...
...
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