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fleur
fleur
Commits
a6ebaf58
Commit
a6ebaf58
authored
Sep 19, 2019
by
Alexander Neukirchen
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divergence routine for mt spheres written
parent
76522343
Changes
2
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2 changed files
with
61 additions
and
9 deletions
+61
-9
vgen/CMakeLists.txt
vgen/CMakeLists.txt
+1
-0
vgen/mt_grad_on_grid.F90
vgen/mt_grad_on_grid.F90
+60
-9
No files found.
vgen/CMakeLists.txt
View file @
a6ebaf58
...
...
@@ -48,6 +48,7 @@ vgen/b_field.F90
vgen/write_xcstuff.f90
vgen/xy_av_den.f90
vgen/VYukawaFilm.f90
vgen/mt_grad_on_grid.F90
)
#vdW Stuff
set
(
fleur_F90
${
fleur_F90
}
...
...
vgen/mt_grad_on_grid.F90
View file @
a6ebaf58
...
...
@@ -11,9 +11,11 @@ MODULE m_mt_grad_on_grid
REAL
,
ALLOCATABLE
::
ylh
(:,
:,
:),
ylht
(:,
:,
:),
ylhtt
(:,
:,
:)
REAL
,
ALLOCATABLE
::
ylhf
(:,
:,
:),
ylhff
(:,
:,
:),
ylhtf
(:,
:,
:)
REAL
,
ALLOCATABLE
::
wt
(:),
rx
(:,
:),
thet
(:),
phi
(:)
PUBLIC
::
mt_do_grad
!
, mt_do_div
PUBLIC
::
mt_do_grad
,
mt_do_div
CONTAINS
SUBROUTINE
mt_do_grad
(
jspins
,
n
,
atoms
,
sphhar
,
sym
,
den_mt
,
grad
,
ch
)
!SUBROUTINE init_mt_grad_grid()
!END SUBROUTINE init_mt_grad_grid
SUBROUTINE
mt_do_grad
(
xcpot
,
jspins
,
n
,
atoms
,
sphhar
,
sym
,
den_mt
,
grad
,
ch
)
!-----------------------------------------------------------------------------!
!By use of the radial functions/spherical harmonics representation of a field !
!component in the Muffin Tins: !
...
...
@@ -29,6 +31,7 @@ CONTAINS
IMPLICIT
NONE
CLASS
(
t_xcpot
),
INTENT
(
IN
)
::
xcpot
INTEGER
,
INTENT
(
IN
)
::
jspins
,
n
TYPE
(
t_atoms
),
INTENT
(
IN
)
::
atoms
TYPE
(
t_sphhar
),
INTENT
(
IN
)
::
sphhar
...
...
@@ -145,12 +148,60 @@ CONTAINS
END
SUBROUTINE
mt_do_grad
! SUBROUTINE mt_do_div()
! Bvec goes in and out as potden
! mt_do_grad is calles for each component
! the resulting gradients are combined appropriately into a divergence potden
! the divergence goes out
!
! END SUBROUTINE mt_do_div
SUBROUTINE
mt_do_div
(
xcpot
,
jspins
,
n
,
atoms
,
sphhar
,
sym
,
xcB
,
div
)
!-----------------------------------------------------------------------------!
!By use of the cartesian components of a field, its radial/angular derivati- !
!ves in the muffin tin at each spherical grid point and the corresponding an- !
!gles: !
! !
!Make the divergence of said field in real space and store it as a source !
!density, again represented by mt-coefficients in a potden. !
! !
!Code by A. Neukirchen, September 2019 !
!-----------------------------------------------------------------------------!
USE
m_mt_tofrom_grid
IMPLICIT
NONE
CLASS
(
t_xcpot
),
INTENT
(
IN
)
::
xcpot
INTEGER
,
INTENT
(
IN
)
::
jspins
,
n
TYPE
(
t_atoms
),
INTENT
(
IN
)
::
atoms
TYPE
(
t_sphhar
),
INTENT
(
IN
)
::
sphhar
TYPE
(
t_sym
),
INTENT
(
IN
)
::
sym
TYPE
(
t_potden
),
dimension
(
3
),
INTENT
(
INOUT
)
::
xcB
TYPE
(
t_potden
),
INTENT
(
INOUT
)
::
div
TYPE
(
t_gradients
)
::
gradx
,
grady
,
gradz
REAL
,
ALLOCATABLE
::
div_temp
(:,
:)
REAL
::
r
,
th
,
ph
INTEGER
::
jr
,
k
,
nsp
,
kt
ALLOCATE
(
gradx
%
gr
(
3
,
atoms
%
jri
(
n
)
*
nsp
,
jspins
),
grady
%
gr
(
3
,
atoms
%
jri
(
n
)
*
nsp
,
jspins
),
gradz
%
gr
(
3
,
atoms
%
jri
(
n
)
*
nsp
,
jspins
))
ALLOCATE
(
div_temp
(
atoms
%
jri
(
n
)
*
nsp
,
jspins
))
CALL
mt_do_grad
(
xcpot
,
jspins
,
n
,
atoms
,
sphhar
,
sym
,
xcB
(
1
)
%
mt
(:,
0
:,
n
,:),
gradx
)
CALL
mt_do_grad
(
xcpot
,
jspins
,
n
,
atoms
,
sphhar
,
sym
,
xcB
(
2
)
%
mt
(:,
0
:,
n
,:),
grady
)
CALL
mt_do_grad
(
xcpot
,
jspins
,
n
,
atoms
,
sphhar
,
sym
,
xcB
(
3
)
%
mt
(:,
0
:,
n
,:),
gradz
)
kt
=
0
DO
jr
=
1
,
atoms
%
jri
(
n
)
r
=
atoms
%
rmsh
(
jr
,
n
)
DO
k
=
1
,
nsp
th
=
thet
(
k
)
ph
=
phi
(
k
)
div_temp
(
kt
+
nsp
,
1
)
=
SIN
(
th
)
*
COS
(
ph
)
*
gradx
%
gr
(
1
,
kt
+
nsp
,
jspins
)
+
SIN
(
th
)
*
SIN
(
ph
)
*
grady
%
gr
(
1
,
kt
+
nsp
,
jspins
)
+
COS
(
th
)
*
gradz
%
gr
(
1
,
kt
+
nsp
,
jspins
)&
+
COS
(
th
)
*
COS
(
ph
)
*
gradx
%
gr
(
2
,
kt
+
nsp
,
jspins
)
+
COS
(
th
)
*
SIN
(
ph
)
*
grady
%
gr
(
2
,
kt
+
nsp
,
jspins
)
-
SIN
(
th
)
*
gradz
%
gr
(
2
,
kt
+
nsp
,
jspins
)&
-
SIN
(
ph
)
*
gradx
%
gr
(
3
,
kt
+
nsp
,
jspins
)
+
COS
(
ph
)
*
grady
%
gr
(
3
,
kt
+
nsp
,
jspins
)
ENDDO
! k
kt
=
kt
+
nsp
ENDDO
! jr
CALL
mt_from_grid
(
atoms
,
sphhar
,
n
,
jspins
,
div_temp
,
div
%
mt
(:,
0
:,
n
,:))
DEALLOCATE
(
ylh
,
wt
,
rx
,
thet
,
phi
,
ylht
,
ylhtt
,
ylhf
,
ylhff
,
ylhtf
)
END
SUBROUTINE
mt_do_div
END
MODULE
m_mt_grad_on_grid
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