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fleur
fleur
Commits
62285e99
Commit
62285e99
authored
Oct 20, 2017
by
Gregor Michalicek
1
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Eliminate mixDen and introduce vTemp
parent
2cf89a49
Changes
4
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4 changed files
with
38 additions
and
44 deletions
+38
-44
eigen/eigen.F90
eigen/eigen.F90
+4
-10
main/fleur.F90
main/fleur.F90
+17
-15
main/mix.F90
main/mix.F90
+15
-15
main/vgen.F90
main/vgen.F90
+2
-4
No files found.
eigen/eigen.F90
View file @
62285e99
...
...
@@ -233,18 +233,13 @@ CONTAINS
!---> loop over spins
nspins
=
input
%
jspins
IF
(
noco
%
l_noco
)
nspins
=
1
!
! ..
! LDA+U
! LDA+U
IF
((
atoms
%
n_u
.GT.
0
))
THEN
ALLOCATE
(
vTot
%
mmpMat
(
-
lmaxU_const
:
lmaxU_const
,
-
lmaxU_const
:
lmaxU_const
,
atoms
%
n_u
,
input
%
jspins
)
)
CALL
u_setup
(
sym
,
atoms
,
sphhar
,
input
,
enpara
%
el0
(
0
:,:,:),
inDen
,
vTot
,
mpi
,
results
)
ELSE
ALLOCATE
(
vTot
%
mmpMat
(
-
lmaxU_const
:
-
lmaxU_const
,
-
lmaxU_const
:
-
lmaxU_const
,
1
,
2
)
)
ENDIF
!
!---> loop over k-points: each can be a separate task
END
IF
!---> loop over k-points: each can be a separate task
DO
jsp
=
1
,
nspins
...
...
@@ -411,7 +406,6 @@ ENDIF
DEALLOCATE
(
td
%
ind
,
td
%
tuulo
,
td
%
tdulo
)
DEALLOCATE
(
td
%
tuloulo
)
END
DO
! spin loop ends
DEALLOCATE
(
vTot
%
mmpMat
)
DEALLOCATE
(
matind
)
IF
(
l_real
)
THEN
DEALLOCATE
(
hamOvlp
%
a_r
,
hamOvlp
%
b_r
)
...
...
main/fleur.F90
View file @
62285e99
...
...
@@ -102,8 +102,8 @@ CONTAINS
TYPE
(
t_mpi
)
::
mpi
TYPE
(
t_coreSpecInput
)
::
coreSpecInput
TYPE
(
t_wann
)
::
wann
TYPE
(
t_potden
)
::
vTot
,
vx
,
vCoul
TYPE
(
t_potden
)
::
inDen
,
outDen
,
mixDen
TYPE
(
t_potden
)
::
vTot
,
vx
,
vCoul
,
vTemp
TYPE
(
t_potden
)
::
inDen
,
outDen
! .. Local Scalars ..
INTEGER
::
eig_id
,
archiveType
...
...
@@ -196,18 +196,19 @@ CONTAINS
ALLOCATE
(
inDen
%
mmpMat
(
-
lmaxU_const
:
lmaxU_const
,
-
lmaxU_const
:
lmaxU_const
,
MAX
(
1
,
atoms
%
n_u
),
input
%
jspins
))
! Initialize and load inDen density without density matrix(end)
! Initialize mixDen density (start)
CALL
mixDen
%
init
(
stars
,
atoms
,
sphhar
,
vacuum
,
oneD
,
input
%
jspins
,
.FALSE.
)
IF
(
noco
%
l_noco
)
THEN
ALLOCATE
(
mixDen
%
cdom
(
stars
%
ng3
),
mixDen
%
cdomvz
(
vacuum
%
nmzd
,
2
))
ALLOCATE
(
mixDen
%
cdomvxy
(
vacuum
%
nmzxyd
,
oneD
%
odi
%
n2d
-1
,
2
))
archiveType
=
CDN_ARCHIVE_TYPE_NOCO_const
! Initialize potentials (start)
CALL
vTot
%
init
(
stars
,
atoms
,
sphhar
,
vacuum
,
oneD
,
DIMENSION
%
jspd
,
noco
%
l_noco
)
CALL
vCoul
%
init
(
stars
,
atoms
,
sphhar
,
vacuum
,
oneD
,
DIMENSION
%
jspd
,
noco
%
l_noco
)
CALL
vx
%
init
(
stars
%
ng3
,
atoms
%
jmtd
,
sphhar
%
nlhd
,
atoms
%
ntype
,
DIMENSION
%
jspd
,
.FALSE.
)
CALL
vTemp
%
init
(
stars
,
atoms
,
sphhar
,
vacuum
,
oneD
,
DIMENSION
%
jspd
,
noco
%
l_noco
)
IF
((
atoms
%
n_u
.GT.
0
))
THEN
ALLOCATE
(
vTot
%
mmpMat
(
-
lmaxU_const
:
lmaxU_const
,
-
lmaxU_const
:
lmaxU_const
,
atoms
%
n_u
,
input
%
jspins
))
ALLOCATE
(
vTemp
%
mmpMat
(
-
lmaxU_const
:
lmaxU_const
,
-
lmaxU_const
:
lmaxU_const
,
atoms
%
n_u
,
input
%
jspins
))
ELSE
ALLOCATE
(
mixDen
%
cdom
(
1
),
mixDen
%
cdomvz
(
1
,
1
),
mixDen
%
cdomvxy
(
1
,
1
,
1
))
archiveType
=
CDN_ARCHIVE_TYPE_CDN1_const
ALLOCATE
(
vTot
%
mmpMat
(
-
lmaxU_const
:
-
lmaxU_const
,
-
lmaxU_const
:
-
lmaxU_const
,
1
,
2
))
ALLOCATE
(
vTemp
%
mmpMat
(
-
lmaxU_const
:
-
lmaxU_const
,
-
lmaxU_const
:
-
lmaxU_const
,
1
,
2
))
ENDIF
ALLOCATE
(
mixDen
%
mmpMat
(
-
lmaxU_const
:
lmaxU_const
,
-
lmaxU_const
:
lmaxU_const
,
MAX
(
1
,
atoms
%
n_u
),
input
%
jspins
))
! Initialize mixDen density (end)
! Initialize potentials (end)
DO
WHILE
(
l_cont
)
...
...
@@ -393,9 +394,11 @@ CONTAINS
! WRITE(6,fmt='(A)') 'Starting 1st variation ...'
CALL
timestart
(
"eigen"
)
IF
(
mpi
%
irank
==
0
)
WRITE
(
*
,
"(a)"
,
advance
=
"no"
)
"* Eigenvalue problem "
vTemp
=
vTot
CALL
eigen
(
mpi
,
stars
,
sphhar
,
atoms
,
obsolete
,
xcpot
,&
sym
,
kpts
,
DIMENSION
,
vacuum
,
input
,
cell
,
enpara
,
banddos
,
noco
,
jij
,
oneD
,
hybrid
,&
it
,
eig_id
,
inDen
,
results
,
vTot
,
vx
)
it
,
eig_id
,
inDen
,
results
,
vTemp
,
vx
)
vTot
%
mmpMat
=
vTemp
%
mmpMat
eig_idList
(
pc
)
=
eig_id
CALL
timestop
(
"eigen"
)
!
...
...
@@ -675,8 +678,7 @@ CONTAINS
!
CALL
timestart
(
"mixing"
)
IF
(
mpi
%
irank
==
0
)
WRITE
(
*
,
"(a)"
,
advance
=
"no"
)
"* Mixing distance: "
CALL
mix
(
stars
,
atoms
,
sphhar
,
vacuum
,
input
,
sym
,
cell
,
noco
,
oneD
,
hybrid
,
archiveType
,
inDen
,
outDen
,
results
,
mixDen
)
inDen
=
mixDen
CALL
mix
(
stars
,
atoms
,
sphhar
,
vacuum
,
input
,
sym
,
cell
,
noco
,
oneD
,
hybrid
,
archiveType
,
inDen
,
outDen
,
results
)
CALL
timestop
(
"mixing"
)
WRITE
(
6
,
FMT
=
8130
)
it
...
...
main/mix.F90
View file @
62285e99
...
...
@@ -16,7 +16,7 @@ MODULE m_mix
CONTAINS
SUBROUTINE
mix
(
stars
,
atoms
,
sphhar
,
vacuum
,
input
,
sym
,
cell
,
noco
,
oneD
,&
hybrid
,
archiveType
,
inDen
,
outDen
,
results
,
mixDen
)
hybrid
,
archiveType
,
inDen
,
outDen
,
results
)
#include"cpp_double.h"
...
...
@@ -44,9 +44,9 @@ SUBROUTINE mix(stars,atoms,sphhar,vacuum,input,sym,cell,noco,oneD,&
TYPE
(
t_cell
),
INTENT
(
IN
)
::
cell
TYPE
(
t_sphhar
),
INTENT
(
IN
)
::
sphhar
TYPE
(
t_atoms
),
INTENT
(
INOUT
)
::
atoms
!n_u is modified temporarily
TYPE
(
t_potden
),
INTENT
(
IN
)
::
inDen
,
outDen
TYPE
(
t_potden
),
INTENT
(
IN
)
::
outDen
TYPE
(
t_results
),
INTENT
(
INOUT
)
::
results
TYPE
(
t_potden
),
INTENT
(
INOUT
)
::
mix
Den
TYPE
(
t_potden
),
INTENT
(
INOUT
)
::
in
Den
INTEGER
,
INTENT
(
IN
)
::
archiveType
!Local Scalars
...
...
@@ -199,14 +199,14 @@ SUBROUTINE mix(stars,atoms,sphhar,vacuum,input,sym,cell,noco,oneD,&
END
IF
!initiatlize mixed density and extract it with brysh2 call
mix
Den
%
cdom
=
CMPLX
(
0.0
,
0.0
)
mix
Den
%
cdomvz
=
CMPLX
(
0.0
,
0.0
)
mix
Den
%
cdomvxy
=
CMPLX
(
0.0
,
0.0
)
mix
Den
%
mmpMat
=
CMPLX
(
0.0
,
0.0
)
in
Den
%
cdom
=
CMPLX
(
0.0
,
0.0
)
in
Den
%
cdomvz
=
CMPLX
(
0.0
,
0.0
)
in
Den
%
cdomvxy
=
CMPLX
(
0.0
,
0.0
)
in
Den
%
mmpMat
=
CMPLX
(
0.0
,
0.0
)
CALL
brysh2
(
input
,
stars
,
atoms
,
sphhar
,
noco
,
vacuum
,
sym
,
sm
,
mix
Den
%
mmpMat
,
oneD
,&
mixDen
%
pw
,
mixDen
%
mt
,
mixDen
%
vacz
,
mixDen
%
vacxy
,
mix
Den
%
cdom
,&
mixDen
%
cdomvz
,
mix
Den
%
cdomvxy
)
CALL
brysh2
(
input
,
stars
,
atoms
,
sphhar
,
noco
,
vacuum
,
sym
,
sm
,
in
Den
%
mmpMat
,
oneD
,&
inDen
%
pw
,
inDen
%
mt
,
inDen
%
vacz
,
inDen
%
vacxy
,
in
Den
%
cdom
,&
inDen
%
cdomvz
,
in
Den
%
cdomvxy
)
!calculate the distance of charge densities...
...
...
@@ -272,17 +272,17 @@ SUBROUTINE mix(stars,atoms,sphhar,vacuum,input,sym,cell,noco,oneD,&
!fix charge of the new density
CALL
qfix
(
stars
,
atoms
,
sym
,
vacuum
,
sphhar
,
input
,
cell
,
oneD
,&
mixDen
%
pw
,
mixDen
%
vacxy
,
mixDen
%
mt
,
mix
Den
%
vacz
,
.FALSE.
,
.false.
,
fix
)
inDen
%
pw
,
inDen
%
vacxy
,
inDen
%
mt
,
in
Den
%
vacz
,
.FALSE.
,
.false.
,
fix
)
!write out mixed density
CALL
writeDensity
(
stars
,
vacuum
,
atoms
,
cell
,
sphhar
,
input
,
sym
,
oneD
,
archiveType
,
CDN_INPUT_DEN_const
,&
1
,
results
%
last_distance
,
results
%
ef
,
.TRUE.
,
iter
,
mixDen
%
mt
,
mixDen
%
pw
,
mix
Den
%
vacz
,&
mixDen
%
vacxy
,
mixDen
%
cdom
,
mixDen
%
cdomvz
,
mix
Den
%
cdomvxy
)
mix
Den
%
iter
=
inDen
%
iter
+
1
1
,
results
%
last_distance
,
results
%
ef
,
.TRUE.
,
iter
,
inDen
%
mt
,
inDen
%
pw
,
in
Den
%
vacz
,&
inDen
%
vacxy
,
inDen
%
cdom
,
inDen
%
cdomvz
,
in
Den
%
cdomvxy
)
in
Den
%
iter
=
inDen
%
iter
+
1
IF
(
atoms
%
n_u
>
0
)
THEN
OPEN
(
69
,
file
=
'n_mmp_mat'
,
status
=
'replace'
,
form
=
'formatted'
)
WRITE
(
69
,
'(7f20.13)'
)
mix
Den
%
mmpMat
(:,:,:,:)
WRITE
(
69
,
'(7f20.13)'
)
in
Den
%
mmpMat
(:,:,:,:)
CLOSE
(
69
)
ENDIF
...
...
main/vgen.F90
View file @
62285e99
...
...
@@ -69,7 +69,7 @@ CONTAINS
TYPE
(
t_sphhar
),
INTENT
(
IN
)
::
sphhar
TYPE
(
t_atoms
),
INTENT
(
INOUT
)
::
atoms
!vr0 is updated
TYPE
(
t_potden
),
INTENT
(
IN
)
::
den
TYPE
(
t_potden
),
INTENT
(
OUT
)
::
vTot
,
vx
,
vCoul
TYPE
(
t_potden
),
INTENT
(
INOUT
)
::
vTot
,
vx
,
vCoul
! ..
! .. Scalar Arguments ..
LOGICAL
,
INTENT
(
IN
)
::
reap
...
...
@@ -122,14 +122,12 @@ CONTAINS
! ivac=1: upper (positive z) vacuum
! units: hartrees
!
CALL
vTot
%
init
(
stars
,
atoms
,
sphhar
,
vacuum
,
oneD
,
DIMENSION
%
jspd
,
noco
%
l_noco
)
CALL
vCoul
%
init
(
stars
,
atoms
,
sphhar
,
vacuum
,
oneD
,
DIMENSION
%
jspd
,
noco
%
l_noco
)
ALLOCATE
(
alphm
(
stars
%
ng2
,
2
),
excpw
(
stars
%
ng3
),
excxy
(
vacuum
%
nmzxyd
,
oneD
%
odi
%
n2d
-1
,
2
),&
vbar
(
dimension
%
jspd
),
af1
(
3
*
stars
%
mx3
),
bf1
(
3
*
stars
%
mx3
),
xp
(
3
,
dimension
%
nspd
),&
vpw_exx
(
stars
%
ng3
,
dimension
%
jspd
),
vpw_wexx
(
stars
%
ng3
,
dimension
%
jspd
),&
excz
(
vacuum
%
nmzd
,
2
),
excr
(
atoms
%
jmtd
,
0
:
sphhar
%
nlhd
,
atoms
%
ntype
),&
vpw_w
(
stars
%
ng3
,
dimension
%
jspd
),
vxpw_w
(
stars
%
ng3
,
dimension
%
jspd
),
psq
(
stars
%
ng3
)
)
CALL
vx
%
init
(
stars
%
ng3
,
atoms
%
jmtd
,
sphhar
%
nlhd
,
atoms
%
ntype
,
DIMENSION
%
jspd
,
.FALSE.
)
vTot
%
iter
=
den
%
iter
CALL
workDen
%
init
(
stars
,
atoms
,
sphhar
,
vacuum
,
oneD
,
DIMENSION
%
jspd
,
.FALSE.
)
...
...
Gregor Michalicek
@micha
mentioned in commit
7e76c0cd
·
Nov 27, 2017
mentioned in commit
7e76c0cd
mentioned in commit 7e76c0cddbd48ce60c1b686eb210e45b077f00a5
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