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
52
Issues
52
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
548e2d2b
Commit
548e2d2b
authored
Feb 28, 2019
by
Matthias Redies
Browse files
Options
Browse Files
Download
Email Patches
Plain Diff
nsp is function of t_atoms now
parent
366d735f
Changes
3
Hide whitespace changes
Inline
Side-by-side
Showing
3 changed files
with
14 additions
and
4 deletions
+14
-4
types/types_setup.F90
types/types_setup.F90
+9
-0
vgen/rotate_mt_den_tofrom_local.f90
vgen/rotate_mt_den_tofrom_local.f90
+4
-3
vgen/vmt_xc.F90
vgen/vmt_xc.F90
+1
-1
No files found.
types/types_setup.F90
View file @
548e2d2b
...
...
@@ -161,6 +161,8 @@ MODULE m_types_setup
TYPE
(
t_utype
),
ALLOCATABLE
::
lda_u
(:)
INTEGER
,
ALLOCATABLE
::
relax
(:,
:)
!<(3,ntype)
INTEGER
,
ALLOCATABLE
::
nflip
(:)
!<flip magnetisation of this atom
CONTAINS
procedure
::
nsp
=>
calc_nsp_atom
END
TYPE
t_atoms
TYPE
t_cell
...
...
@@ -664,5 +666,12 @@ MODULE m_types_setup
!---> gwf
END
TYPE
t_wann
CONTAINS
function
calc_nsp_atom
(
self
)
result
(
nsp
)
implicit
none
CLASS
(
t_atoms
),
INTENT
(
IN
)
::
self
INTEGER
::
nsp
nsp
=
(
self
%
lmaxd
+1
+
MOD
(
self
%
lmaxd
+1
,
2
))
*
(
2
*
self
%
lmaxd
+1
)
end
function
END
MODULE
m_types_setup
vgen/rotate_mt_den_tofrom_local.f90
View file @
548e2d2b
...
...
@@ -26,9 +26,10 @@ CONTAINS
REAL
::
rhotot
,
rho_up
,
rho_down
,
theta
,
phi
REAL
,
ALLOCATABLE
::
ch
(:,:)
REAL
::
eps
=
1E-10
nsp
=
(
atoms
%
lmaxd
+1
+
MOD
(
atoms
%
lmaxd
+1
,
2
))
*
(
2
*
atoms
%
lmaxd
+1
)
*
atoms
%
jmtd
ALLOCATE
(
ch
(
nsp
,
4
),
den
%
theta_mt
(
nsp
,
atoms
%
ntype
),
den
%
phi_mt
(
nsp
,
atoms
%
ntype
))
nsp
=
nsp
/
atoms
%
jmtd
nsp
=
atoms
%
nsp
()
ALLOCATE
(
ch
(
nsp
*
atoms
%
jmtd
,
4
),&
den
%
theta_mt
(
nsp
*
atoms
%
jmtd
,
atoms
%
ntype
),&
den
%
phi_mt
(
nsp
*
atoms
%
jmtd
,
atoms
%
ntype
))
CALL
xcpot
%
init
(
"vwn"
,
.FALSE.
,
1
)
CALL
init_mt_grid
(
nsp
,
4
,
atoms
,
sphhar
,
xcpot
,
sym
)
...
...
vgen/vmt_xc.F90
View file @
548e2d2b
...
...
@@ -79,7 +79,7 @@ CONTAINS
l_libxc
=
.true.
!libxc!!
END
SELECT
nsp
=
(
atoms
%
lmaxd
+1
+
MOD
(
atoms
%
lmaxd
+1
,
2
))
*
(
2
*
atoms
%
lmaxd
+1
)
nsp
=
atoms
%
nsp
(
)
ALLOCATE
(
ch
(
nsp
*
atoms
%
jmtd
,
input
%
jspins
))
IF
(
xcpot
%
is_gga
())
CALL
xcpot
%
alloc_gradients
(
SIZE
(
ch
,
1
),
input
%
jspins
,
grad
)
...
...
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