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fleur
fleur
Commits
08f0110a
Commit
08f0110a
authored
Oct 08, 2019
by
Alexander Neukirchen
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divergence uncommented; FLEUR does not die; great success :D
parent
4e2627f6
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3
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3 changed files
with
15 additions
and
11 deletions
+15
-11
main/fleur.F90
main/fleur.F90
+5
-5
vgen/divergence.f90
vgen/divergence.f90
+5
-6
vgen/pw_tofrom_grid.F90
vgen/pw_tofrom_grid.F90
+5
-0
No files found.
main/fleur.F90
View file @
08f0110a
...
...
@@ -501,12 +501,12 @@ CONTAINS
! DIVERGENCE
!
CALL divB%init(stars,atoms,sphhar,vacuum,noco,input%jspins,POTDEN_TYPE_DEN)
!
ALLOCATE(divB%pw_w,mold=divB%pw)
CALL
divB
%
init
(
stars
,
atoms
,
sphhar
,
vacuum
,
noco
,
input
%
jspins
,
POTDEN_TYPE_DEN
)
ALLOCATE
(
divB
%
pw_w
,
mold
=
divB
%
pw
)
!
DO i=1,atoms%ntype
!
CALL divergence(input%jspins,i,stars%kxc1_fft*stars%kxc2_fft*stars%kxc3_fft,atoms,sphhar,sym,stars,cell,vacuum,noco,xcB,divB)
!
END DO
DO
i
=
1
,
atoms
%
ntype
CALL
divergence
(
input
%
jspins
,
i
,
stars
%
kxc1_fft
*
stars
%
kxc2_fft
*
stars
%
kxc3_fft
,
atoms
,
sphhar
,
sym
,
stars
,
cell
,
vacuum
,
noco
,
xcB
,
divB
)
END
DO
! CALL vDiv%init(stars,atoms,sphhar,vacuum,noco,1,POTDEN_TYPE_POTCOUL)
! ALLOCATE(vDiv%pw_w(SIZE(vDiv%pw,1),size(vDiv%pw,2)))
...
...
vgen/divergence.f90
View file @
08f0110a
...
...
@@ -97,13 +97,13 @@ CONTAINS
REAL
,
ALLOCATABLE
::
div_temp
(:,
:)
INTEGER
::
i
,
nsp
nsp
=
3
*
ifftxc3
nsp
=
ifftxc3
! CALL xcpot%alloc_gradients(ifftxc3,1,gradx)
! CALL xcpot%alloc_gradients(ifftxc3,2,gradx)
! CALL xcpot%alloc_gradients(ifftxc3,3,gradx)
ALLOCATE
(
gradx
%
gr
(
3
,
nsp
,
1
))
ALLOCATE
(
grady
%
gr
(
3
,
nsp
,
1
))
ALLOCATE
(
gradz
%
gr
(
3
,
nsp
,
1
))
!
ALLOCATE (gradx%gr(3,nsp,1))
!
ALLOCATE (grady%gr(3,nsp,1))
!
ALLOCATE (gradz%gr(3,nsp,1))
! ALLOCATE (gradx%agrt(nsp),grady%agrt(nsp),gradz%agrt(nsp))
! ALLOCATE (gradx%agru(nsp),grady%agru(nsp),gradz%agru(nsp))
! ALLOCATE (gradx%agrd(nsp),grady%agrd(nsp),gradz%agrd(nsp))
...
...
@@ -126,8 +126,7 @@ CONTAINS
! DEALLOCATE(gradx%agrt,gradx%agru,gradx%agrd,gradx%gggrt,gradx%gggru,gradx%gggrd,gradx%gzgr,gradx%g2rt,gradx%g2ru,gradx%g2rd)
! DEALLOCATE(grady%agrt,grady%agru,grady%agrd,grady%gggrt,grady%gggru,grady%gggrd,grady%gzgr,grady%g2rt,grady%g2ru,grady%g2rd)
! DEALLOCATE(gradz%agrt,gradz%agru,gradz%agrd,gradz%gggrt,gradz%gggru,gradz%gggrd,gradz%gzgr,gradz%g2rt,gradz%g2ru,gradz%g2rd)
print
*
,
ifftxc3
DO
i
=
1
,
ifftxc3
div_temp
(
i
,
1
)
=
gradx
%
gr
(
1
,
i
,
1
)
+
grady
%
gr
(
2
,
i
,
1
)
+
gradz
%
gr
(
3
,
i
,
1
)
ENDDO
! i
...
...
vgen/pw_tofrom_grid.F90
View file @
08f0110a
...
...
@@ -233,6 +233,11 @@ CONTAINS
!Dummy rho (only possible if grad is used for libxc mode)
!CALL mkgxyz3 (RESHAPE((/0.0/),(/1,1/)),rhd1(0:,:,1),rhd1(0:,:,2),rhd1(0:,:,3),&
! rhd2(0:,:,1),rhd2(0:,:,3),rhd2(0:,:,6), rhd2(0:,:,5),rhd2(0:,:,4),rhd2(0:,:,2),grad)
IF
(
dograds
.and.
(
.not.
PRESENT
(
xcpot
)))
THEN
ALLOCATE
(
grad
%
gr
(
3
,
ifftxc3
,
1
))
END
IF
CALL
mkgxyz3
(
0
*
rhd1
(
0
:,:,
1
),
rhd1
(
0
:,:,
1
),
rhd1
(
0
:,:,
2
),
rhd1
(
0
:,:,
3
),&
rhd2
(
0
:,:,
1
),
rhd2
(
0
:,:,
3
),
rhd2
(
0
:,:,
6
),
rhd2
(
0
:,:,
5
),
rhd2
(
0
:,:,
4
),
rhd2
(
0
:,:,
2
),
grad
)
END
IF
...
...
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