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
51
Issues
51
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
08a8155d
Commit
08a8155d
authored
Jan 18, 2017
by
Daniel Wortmann
Browse files
Options
Browse Files
Download
Email Patches
Plain Diff
Added variable coretail_lmax to provide a max-value for l-expansion in
qpw_to_nmt. This variable should be added to xml-Schema!
parent
973f8ddf
Changes
5
Hide whitespace changes
Inline
Side-by-side
Showing
5 changed files
with
11 additions
and
16 deletions
+11
-16
cdn/cdnovlp.F90
cdn/cdnovlp.F90
+1
-1
cdn/qpw_to_nmt.f90
cdn/qpw_to_nmt.f90
+6
-14
global/types.F90
global/types.F90
+2
-1
io/r_inpXML.F90
io/r_inpXML.F90
+1
-0
io/rw_inp.f90
io/rw_inp.f90
+1
-0
No files found.
cdn/cdnovlp.F90
View file @
08a8155d
...
...
@@ -452,7 +452,7 @@
! components
!
ENDIF
! mpi%irank ==0
l_cutoff
=
maxval
(
atoms
%
lmax
(:
atoms
%
ntype
))
l_cutoff
=
input
%
coretail_lmax
#ifdef CPP_MPI
IF
(
mpi
%
isize
>
1
)
CALL
mpi_bc_st
(
mpi
,
stars
,
qpwc
)
#endif
...
...
cdn/qpw_to_nmt.f90
View file @
08a8155d
...
...
@@ -122,16 +122,11 @@ CONTAINS
DO
k
=
mpi
%
irank
+2
,
stars
%
ng3
,
mpi
%
isize
cp
=
qpwc
(
k
)
*
stars
%
nstr
(
k
)
IF
(
.NOT.
oneD
%
odi
%
d1
)
THEN
CALL
phasy1
(&
&
atoms
,
stars
,
sym
,&
&
cell
,
k
,&
&
pylm
)
CALL
phasy1
(
atoms
,
stars
,
sym
,
cell
,
k
,
pylm
)
ELSE
!-odim
CALL
od_phasy
(&
&
atoms
%
ntype
,
stars
%
n3d
,
atoms
%
nat
,
atoms
%
lmaxd
,
atoms
%
ntype
,
atoms
%
neq
,
atoms
%
lmax
,&
&
atoms
%
taual
,
cell
%
bmat
,
stars
%
kv3
,
k
,
oneD
%
odi
,
oneD
%
ods
,&
&
pylm
)
!keep
CALL
od_phasy
(
atoms
%
ntype
,
stars
%
n3d
,
atoms
%
nat
,
atoms
%
lmaxd
,
atoms
%
ntype
,
atoms
%
neq
,
atoms
%
lmax
,&
atoms
%
taual
,
cell
%
bmat
,
stars
%
kv3
,
k
,
oneD
%
odi
,
oneD
%
ods
,
pylm
)
!keep
!+odim
END
IF
!
...
...
@@ -156,14 +151,11 @@ CONTAINS
DO
jm
=
1
,
sphhar
%
nmem
(
lh
,
nd
)
m
=
sphhar
%
mlh
(
jm
,
lh
,
nd
)
lm
=
l
*
(
l
+1
)
+
m
+
1
sm
=
sm
+
CONJG
(
sphhar
%
clnu
(
jm
,
lh
,
nd
))&
&
*
pylm
(
lm
,
n
)
sm
=
sm
+
CONJG
(
sphhar
%
clnu
(
jm
,
lh
,
nd
))
*
pylm
(
lm
,
n
)
END
DO
!$ if (.false.) THEN
rho
(:,
lh
,
n
,
jspin
)
=
rho
(:,
lh
,
n
,
jspin
)&
&
+
bsl_r
(:,
l
)
*
REAL
(
sm
)
rho
(:,
lh
,
n
,
jspin
)
=
rho
(:,
lh
,
n
,
jspin
)&
&
-
bsl_i
(:,
l
)
*
AIMAG
(
sm
)
rho
(:,
lh
,
n
,
jspin
)
=
rho
(:,
lh
,
n
,
jspin
)
+
bsl_r
(:,
l
)
*
REAL
(
sm
)
rho
(:,
lh
,
n
,
jspin
)
=
rho
(:,
lh
,
n
,
jspin
)
-
bsl_i
(:,
l
)
*
AIMAG
(
sm
)
!$ endif
!$ rho_tmp(:,lh,n)=rho_tmp(:,lh,n)+bsl_r(:,l)*real(sm)
!$ rho_tmp(:,lh,n)=rho_tmp(:,lh,n)-bsl_i(:,l)*aimag(sm)
...
...
global/types.F90
View file @
08a8155d
...
...
@@ -554,6 +554,7 @@
LOGICAL
::
eonly
LOGICAL
::
film
LOGICAL
::
ctail
INTEGER
::
coretail_lmax
INTEGER
::
itmax
INTEGER
::
maxiter
INTEGER
::
imix
...
...
@@ -621,7 +622,7 @@
END
TYPE
TYPE
t_obsolete
INTEGER
::
lepr
INTEGER
::
lepr
!floating energy parameters...
LOGICAL
::
disp
INTEGER
::
ndvgrd
REAL
::
chng
...
...
io/r_inpXML.F90
View file @
08a8155d
...
...
@@ -370,6 +370,7 @@ SUBROUTINE r_inpXML(&
! Get parameters for core electrons
input
%
ctail
=
evaluateFirstBoolOnly
(
xmlGetAttributeValue
(
'/fleurInput/calculationSetup/coreElectrons/@ctail'
))
input
%
coretail_lmax
=
evaluateFirstIntOnly
(
xmlGetAttributeValue
(
'/fleurInput/calculationSetup/coreElectrons/@coretail_lmax'
))
input
%
frcor
=
evaluateFirstBoolOnly
(
xmlGetAttributeValue
(
'/fleurInput/calculationSetup/coreElectrons/@frcor'
))
input
%
kcrel
=
evaluateFirstIntOnly
(
xmlGetAttributeValue
(
'/fleurInput/calculationSetup/coreElectrons/@kcrel'
))
...
...
io/rw_inp.f90
View file @
08a8155d
...
...
@@ -588,6 +588,7 @@
obsolete
%
l_f2u
=
.false.
READ
(
UNIT
=
5
,
FMT
=
8050
,
END
=
99
,
ERR
=
99
)&
&
input
%
frcor
,
sliceplot
%
slice
,
input
%
ctail
,
obsolete
%
disp
,
input
%
kcrel
,
obsolete
%
l_u2f
,
obsolete
%
l_f2u
input
%
coretail_lmax
=
99
BACKSPACE
(
5
)
READ
(
UNIT
=
5
,
fmt
=
'(A)'
)
line
input
%
l_bmt
=
(
line
(
52
:
56
)
==
'bmt=T'
)
.or.
(
line
(
52
:
56
)
==
'bmt=t'
)
...
...
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