Skip to content
GitLab
Projects
Groups
Snippets
Help
Loading...
Help
Help
Support
Community forum
Keyboard shortcuts
?
Submit feedback
Contribute to GitLab
Sign in
Toggle navigation
fleur
Project overview
Project overview
Details
Activity
Releases
Repository
Repository
Files
Commits
Branches
Tags
Contributors
Graph
Compare
Issues
54
Issues
54
List
Boards
Labels
Service Desk
Milestones
Operations
Operations
Incidents
Packages & Registries
Packages & Registries
Container Registry
Analytics
Analytics
Repository
Value Stream
Wiki
Wiki
Members
Members
Collapse sidebar
Close sidebar
Activity
Graph
Create a new issue
Commits
Issue Boards
Open sidebar
fleur
fleur
Commits
4e2627f6
Commit
4e2627f6
authored
Oct 07, 2019
by
Alexander Neukirchen
Browse files
Options
Browse Files
Download
Email Patches
Plain Diff
some small on getting div to run; extended it to the next steps; debugging tomorrow
parent
3d474af6
Changes
7
Hide whitespace changes
Inline
Side-by-side
Showing
7 changed files
with
102 additions
and
36 deletions
+102
-36
global/constants.f90
global/constants.f90
+2
-0
main/fleur.F90
main/fleur.F90
+34
-11
optional/plot.f90
optional/plot.f90
+18
-1
vgen/divergence.f90
vgen/divergence.f90
+27
-7
vgen/gradfromgrid.f90
vgen/gradfromgrid.f90
+0
-0
vgen/mkgxyz3.f90
vgen/mkgxyz3.f90
+18
-16
vgen/pw_tofrom_grid.F90
vgen/pw_tofrom_grid.F90
+3
-1
No files found.
global/constants.f90
View file @
4e2627f6
...
...
@@ -38,6 +38,8 @@ MODULE m_constants
INTEGER
,
PARAMETER
::
PLOT_POT_COU
=
9
INTEGER
,
PARAMETER
::
PLOT_POT_VXC
=
10
INTEGER
,
PARAMETER
::
PLOT_SPECIAL
=
14
INTEGER
,
PARAMETER
::
PLOT_SPECIAL2
=
15
INTEGER
,
PARAMETER
::
PLOT_SPECIAL3
=
16
...
...
main/fleur.F90
View file @
4e2627f6
...
...
@@ -65,6 +65,7 @@ CONTAINS
USE
m_ylm
USE
m_metagga
USE
m_divergence
! USE m_gradfromgrid
USE
m_plot
#ifdef CPP_MPI
USE
m_mpi_bc_potden
...
...
@@ -98,9 +99,9 @@ CONTAINS
TYPE
(
t_mpi
)
::
mpi
TYPE
(
t_coreSpecInput
)
::
coreSpecInput
TYPE
(
t_wann
)
::
wann
TYPE
(
t_potden
)
::
vTot
,
vx
,
vCoul
,
vTemp
,
vxcForPlotting
TYPE
(
t_potden
)
::
vTot
,
vx
,
vCoul
,
vTemp
,
vxcForPlotting
,
vDiv
TYPE
(
t_potden
)
::
inDen
,
outDen
,
EnergyDen
,
divB
TYPE
(
t_potden
),
dimension
(
3
)::
xcB
TYPE
(
t_potden
),
dimension
(
3
)::
xcB
,
graddiv
CLASS
(
t_xcpot
),
ALLOCATABLE
::
xcpot
CLASS
(
t_forcetheo
),
ALLOCATABLE
::
forcetheo
...
...
@@ -500,16 +501,38 @@ 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
IF
((
sliceplot
%
iplot
.NE.
0
)
.AND.
(
mpi
%
irank
==
0
)
)
THEN
CALL
makeplots
(
mpi
,
sym
,
stars
,
vacuum
,
atoms
,
sphhar
,
input
,
cell
,
oneD
,
noco
,
sliceplot
,
divB
,
PLOT_SPECIAL
)
END
IF
! 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)))
! vDiv%pw_w = CMPLX(0.0,0.0)
! CALL vgen_coulomb(1,mpi,dimension,oneD,input,field,vacuum,sym,stars,cell,sphhar,atoms,divB,vDiv)
! DO i=1,3
! CALL graddiv(i)%init(stars,atoms,sphhar,vacuum,noco,1,POTDEN_TYPE_DEN)
! ALLOCATE(graddiv(i)%pw_w,mold=graddiv(i)%pw)
! ENDDO
! DO i=1,atoms%ntype
! CALL gradfromgrid(input%jspins,i,stars%kxc1_fft*stars%kxc2_fft*stars%kxc3_fft,atoms,sphhar,sym,stars,cell,vacuum,noco,vDiv,graddiv)
! END DO
! DO i=1,atoms%ntype
! xcB(i)=xcB(i)+graddiv/(4.0*pi_const)
! END DO
! IF ((sliceplot%iplot.NE.0).AND.(mpi%irank==0) ) THEN
! CALL makeplots(mpi,sym,stars,vacuum,atoms,sphhar,input,cell,oneD,noco,sliceplot,divB,PLOT_SPECIAL)
! DO i=1,3
! CALL makeplots(mpi,sym,stars,vacuum,atoms,sphhar,input,cell,oneD,noco,sliceplot,graddiv(i),PLOT_SPECIAL2)
! CALL makeplots(mpi,sym,stars,vacuum,atoms,sphhar,input,cell,oneD,noco,sliceplot,xcB(i),PLOT_SPECIAL3)
! END IF
CALL
add_usage_data
(
"Iterations"
,
iter
)
...
...
optional/plot.f90
View file @
4e2627f6
...
...
@@ -879,7 +879,7 @@ CONTAINS
END
IF
!Plotting the divergence of B_xc_vec. identifier: 14
!Plotting the divergence of B_xc_vec. identifier: 14
(Pot: 15, B_corrected: 16)
!No core subtraction done!
! --> Additive term for iplot: 16384
IF
(
plot_const
.EQ.
14
)
THEN
...
...
@@ -887,6 +887,23 @@ CONTAINS
score
=
.FALSE.
potnorm
=
.FALSE.
CALL
savxsf
(
potnorm
,
oneD
,
stars
,
vacuum
,
sphhar
,
atoms
,
input
,
sym
,
cell
,
sliceplot
,
noco
,
score
,
denName
,
denmat
)
END
IF
IF
(
plot_const
.EQ.
15
)
THEN
denName
=
'divPot'
score
=
.FALSE.
potnorm
=
.FALSE.
CALL
savxsf
(
potnorm
,
oneD
,
stars
,
vacuum
,
sphhar
,
atoms
,
input
,
sym
,
cell
,
sliceplot
,
noco
,
score
,
denName
,
denmat
)
END
IF
IF
(
plot_const
.EQ.
16
)
THEN
denName
=
'xcBcorr'
score
=
.FALSE.
potnorm
=
.FALSE.
CALL
savxsf
(
potnorm
,
oneD
,
stars
,
vacuum
,
sphhar
,
atoms
,
input
,
sym
,
cell
,
sliceplot
,
noco
,
score
,
denName
,
denmat
)
END
IF
...
...
vgen/divergence.f90
View file @
4e2627f6
...
...
@@ -98,17 +98,37 @@ CONTAINS
INTEGER
::
i
,
nsp
nsp
=
3
*
ifftxc3
ALLOCATE
(
gradx
%
gr
(
3
,
nsp
,
jspins
),
grady
%
gr
(
3
,
nsp
,
jspins
),
gradz
%
gr
(
3
,
nsp
,
jspins
))
ALLOCATE
(
div_temp
(
nsp
,
jspins
))
! 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%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))
! ALLOCATE (gradx%gggrt(nsp),grady%gggrt(nsp),gradz%gggrt(nsp))
! ALLOCATE (gradx%gggru(nsp),grady%gggru(nsp),gradz%gggru(nsp))
! ALLOCATE (gradx%gggrd(nsp),grady%gggrd(nsp),gradz%gggrd(nsp))
! ALLOCATE (gradx%gzgr(nsp),grady%gzgr(nsp),gradz%gzgr(nsp))
! ALLOCATE (gradx%g2rt(nsp),grady%g2rt(nsp),gradz%g2rt(nsp))
! ALLOCATE (gradx%g2ru(nsp),grady%g2ru(nsp),gradz%g2ru(nsp))
! ALLOCATE (gradx%g2rd(nsp),grady%g2rd(nsp),gradz%g2rd(nsp))
ALLOCATE
(
div_temp
(
ifftxc3
,
1
))
CALL
init_pw_grid
(
.TRUE.
,
stars
,
sym
,
cell
)
CALL
pw_to_grid
(
.TRUE.
,
1
,
noco
%
l_noco
,
stars
,
cell
,
xcB
(
1
)
%
pw
,
gradx
)
CALL
pw_to_grid
(
.TRUE.
,
1
,
noco
%
l_noco
,
stars
,
cell
,
xcB
(
2
)
%
pw
,
grady
)
CALL
pw_to_grid
(
.TRUE.
,
1
,
noco
%
l_noco
,
stars
,
cell
,
xcB
(
3
)
%
pw
,
gradz
)
CALL
pw_to_grid
(
.TRUE.
,
1
,
.FALSE.
,
stars
,
cell
,
xcB
(
1
)
%
pw
,
gradx
)
CALL
pw_to_grid
(
.TRUE.
,
1
,
.FALSE.
,
stars
,
cell
,
xcB
(
2
)
%
pw
,
grady
)
CALL
pw_to_grid
(
.TRUE.
,
1
,
.FALSE.
,
stars
,
cell
,
xcB
(
3
)
%
pw
,
gradz
)
DO
i
=
1
,
nsp
! 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/gradfromgrid.f90
0 → 100644
View file @
4e2627f6
vgen/mkgxyz3.f90
View file @
4e2627f6
...
...
@@ -67,18 +67,20 @@ CONTAINS
IF
(
ANY
(
SHAPE
(
vl
)
.NE.
SHAPE
(
dvx
)))
CALL
judft_error
(
"Gradients for internal GGA called with inconsistent sizes"
,
hint
=
"This is a bug"
)
DO
i
=
1
,
size
(
grad
%
agrt
)
grad
%
agrt
(
i
)
=
0.0
grad
%
agru
(
i
)
=
0.0
grad
%
agrd
(
i
)
=
0.0
grad
%
gggrt
(
i
)
=
0.0
grad
%
gggru
(
i
)
=
0.0
grad
%
gggrd
(
i
)
=
0.0
grad
%
gzgr
(
i
)
=
0.0
grad
%
g2rt
(
i
)
=
0.0
grad
%
g2ru
(
i
)
=
0.0
grad
%
g2rd
(
i
)
=
0.0
ENDDO
IF
(
ALLOCATED
(
grad
%
agrt
))
THEN
DO
i
=
1
,
size
(
grad
%
agrt
)
grad
%
agrt
(
i
)
=
0.0
grad
%
agru
(
i
)
=
0.0
grad
%
agrd
(
i
)
=
0.0
grad
%
gggrt
(
i
)
=
0.0
grad
%
gggru
(
i
)
=
0.0
grad
%
gggrd
(
i
)
=
0.0
grad
%
gzgr
(
i
)
=
0.0
grad
%
g2rt
(
i
)
=
0.0
grad
%
g2ru
(
i
)
=
0.0
grad
%
g2rd
(
i
)
=
0.0
ENDDO
END
IF
IF
(
jspins
.eq.
1
)
THEN
...
...
@@ -118,7 +120,7 @@ CONTAINS
dvyzt
=
dvyzu
+
dvyzd
dvzxt
=
dvzxu
+
dvzxd
dvxyt
=
dvxyu
+
dvxyd
IF
(
ALLOCATED
(
grad
%
agrt
))
THEN
! agr: abs(grad(ro)), t,u,d for total, up and down.
grad
%
agrt
(
i
)
=
max
(
sqrt
(
dvxt
**
2
+
dvyt
**
2
+
dvzt
**
2
),
sml
)
...
...
@@ -157,7 +159,7 @@ CONTAINS
grad
%
g2ru
(
i
)
=
dvxxu
+
dvyyu
+
dvzzu
grad
%
g2rd
(
i
)
=
dvxxd
+
dvyyd
+
dvzzd
END
IF
ENDDO
ELSE
...
...
@@ -197,7 +199,7 @@ CONTAINS
dvyzt
=
dvyzu
+
dvyzd
dvzxt
=
dvzxu
+
dvzxd
dvxyt
=
dvxyu
+
dvxyd
IF
(
ALLOCATED
(
grad
%
agrt
))
THEN
!c agr: abs(grad(ro)), t,u,d for total, up and down.
grad
%
agrt
(
i
)
=
max
(
sqrt
(
dvxt
**
2
+
dvyt
**
2
+
dvzt
**
2
),
sml
)
...
...
@@ -235,7 +237,7 @@ CONTAINS
grad
%
g2rt
(
i
)
=
dvxxt
+
dvyyt
+
dvzzt
grad
%
g2ru
(
i
)
=
dvxxu
+
dvyyu
+
dvzzu
grad
%
g2rd
(
i
)
=
dvxxd
+
dvyyd
+
dvzzd
END
IF
ENDDO
ENDIF
...
...
vgen/pw_tofrom_grid.F90
View file @
4e2627f6
...
...
@@ -231,7 +231,9 @@ CONTAINS
rhd2
(
0
:,:,
1
),
rhd2
(
0
:,:,
3
),
rhd2
(
0
:,:,
6
),
rhd2
(
0
:,:,
5
),
rhd2
(
0
:,:,
4
),
rhd2
(
0
:,:,
2
),
grad
)
ELSE
!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
),&
!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)
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
...
...
Write
Preview
Markdown
is supported
0%
Try again
or
attach a new file
.
Attach a file
Cancel
You are about to add
0
people
to the discussion. Proceed with caution.
Finish editing this message first!
Cancel
Please
register
or
sign in
to comment