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fleur
fleur
Commits
25868dd7
Commit
25868dd7
authored
Sep 25, 2019
by
Alexander Neukirchen
2
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fix for last commit; derivatives are now a tad more general
parent
a6f87bc1
Changes
3
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3 changed files
with
20 additions
and
7 deletions
+20
-7
types/types_xcpot.F90
types/types_xcpot.F90
+3
-3
vgen/mt_grad_on_grid.F90
vgen/mt_grad_on_grid.F90
+1
-1
vgen/pw_tofrom_grid.F90
vgen/pw_tofrom_grid.F90
+16
-3
No files found.
types/types_xcpot.F90
View file @
25868dd7
...
...
@@ -12,7 +12,7 @@
!! In addition to overloading the t_xcpot datatype also mpi_bc_xcpot must be adjusted
!! for additional implementations.
MODULE
m_types_xcpot
use
m_types_potden
USE
m_types_potden
IMPLICIT
NONE
PRIVATE
PUBLIC
::
t_xcpot
,
t_gradients
...
...
@@ -69,8 +69,8 @@ MODULE m_types_xcpot
REAL
,
ALLOCATABLE
::
laplace
(:,:)
END
TYPE
t_gradients
CONTAINS
subroutine
kED_alloc_mt
(
kED
,
nsp_x_jmtd
,
jspins
,
n_start
,
n_types
,
n_stride
)
implicit
none
SUBROUTINE
kED_alloc_mt
(
kED
,
nsp_x_jmtd
,
jspins
,
n_start
,
n_types
,
n_stride
)
IMPLICIT
NONE
class
(
t_kinED
),
intent
(
inout
)
::
kED
integer
,
intent
(
in
)
::
nsp_x_jmtd
,
jspins
,
n_start
,
n_types
,
n_stride
integer
::
cnt
,
n
...
...
vgen/mt_grad_on_grid.F90
View file @
25868dd7
...
...
@@ -63,7 +63,7 @@ CONTAINS
ALLOCATE
(
ylhtf
,
MOLD
=
ylh
)
!Calculate the required lattice harmonics and their derivatives:
CALL
lhglptg
(
sphhar
,
atoms
,
rx
,
atoms
%
nsp
(),
xcpot
%
xcpot_
needs_grad
(),
sym
,
&
CALL
lhglptg
(
sphhar
,
atoms
,
rx
,
atoms
%
nsp
(),
xcpot
%
needs_grad
(),
sym
,
&
ylh
,
thet
,
phi
,
ylht
,
ylhtt
,
ylhf
,
ylhff
,
ylhtf
)
nd
=
atoms
%
ntypsy
(
SUM
(
atoms
%
neq
(:
n
-
1
))
+
1
)
...
...
vgen/pw_tofrom_grid.F90
View file @
25868dd7
...
...
@@ -73,7 +73,7 @@ CONTAINS
USE
m_fft3dxc
USE
m_fft3d
USE
m_types
use
m_constants
USE
m_constants
IMPLICIT
NONE
LOGICAL
,
INTENT
(
IN
)
::
dograds
INTEGER
,
INTENT
(
IN
)
::
jspins
...
...
@@ -215,8 +215,21 @@ CONTAINS
ENDDO
!jdm
ENDDO
!idm
END
IF
CALL
alloc_gradients
(
ifftxc3
,
jspins
,
grad
)
!!!!!!!THIS IS A QUICKFIX! TO BE REMOVED ASAP!!!!!!!!!
!A. Neukirchen 25.09.19
IF
(
allocated
(
grad
%
agrt
))
THEN
DEALLOCATE
(
grad
%
agrt
,
grad
%
agru
,
grad
%
agrd
)
DEALLOCATE
(
grad
%
g2ru
,
grad
%
g2rd
,
grad
%
gggrt
)
DEALLOCATE
(
grad
%
gggru
,
grad
%
gzgr
,
grad
%
g2rt
)
DEALLOCATE
(
grad
%
gggrd
,
grad
%
grgru
,
grad
%
grgrd
)
ENDIF
ALLOCATE
(
grad
%
agrt
(
ifftxc3
),
grad
%
agru
(
ifftxc3
),
grad
%
agrd
(
ifftxc3
))
ALLOCATE
(
grad
%
g2ru
(
ifftxc3
),
grad
%
g2rd
(
ifftxc3
),
grad
%
gggrt
(
ifftxc3
))
ALLOCATE
(
grad
%
gggru
(
ifftxc3
),
grad
%
gzgr
(
ifftxc3
),
grad
%
g2rt
(
ifftxc3
))
ALLOCATE
(
grad
%
gggrd
(
ifftxc3
),
grad
%
grgru
(
ifftxc3
),
grad
%
grgrd
(
ifftxc3
))
!!!!!!!!!
!
! calculate the quantities such as abs(grad(rho)),.. used in
! evaluating the gradient contributions to potential and energy.
...
...
Alexander Neukirchen
@neukirchen
mentioned in commit
a13318e4
·
Sep 25, 2019
mentioned in commit
a13318e4
mentioned in commit a13318e40ace4286541bb618f70b2eeba43ed2e5
Toggle commit list
Alexander Neukirchen
@neukirchen
mentioned in commit
ab04db50
·
Sep 26, 2019
mentioned in commit
ab04db50
mentioned in commit ab04db50f5400fbaa88c214f36b8d222b43c713a
Toggle commit list
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