Skip to content
Projects
Groups
Snippets
Help
Loading...
Help
Support
Submit feedback
Contribute to GitLab
Sign in
Toggle navigation
fleur
Project overview
Project overview
Details
Activity
Releases
Cycle Analytics
Repository
Repository
Files
Commits
Branches
Tags
Contributors
Graph
Compare
Charts
Issues
55
Issues
55
List
Boards
Labels
Milestones
Packages
Packages
Container Registry
Wiki
Wiki
Members
Members
Collapse sidebar
Close sidebar
Activity
Graph
Charts
Create a new issue
Commits
Issue Boards
Open sidebar
fleur
fleur
Commits
ac8a3484
Commit
ac8a3484
authored
Jan 12, 2019
by
Gregor Michalicek
Browse files
Options
Browse Files
Download
Email Patches
Plain Diff
First step to re-anable relaxation of noco alpha, beta angles
...not yet working.
parent
6328eba7
Changes
2
Hide whitespace changes
Inline
Side-by-side
Showing
2 changed files
with
10 additions
and
2 deletions
+10
-2
cdn/genNewNocoInp.f90
cdn/genNewNocoInp.f90
+1
-1
io/r_inpXML.F90
io/r_inpXML.F90
+9
-1
No files found.
cdn/genNewNocoInp.f90
View file @
ac8a3484
...
...
@@ -47,7 +47,7 @@ SUBROUTINE genNewNocoInp(input,atoms,noco,noco_new)
iatom
=
iatom
+
atoms
%
neq
(
iType
)
END
DO
OPEN
(
24
,
file
=
'nocoinp'
,
form
=
'formatted'
,
status
=
'
old
'
)
OPEN
(
24
,
file
=
'nocoinp'
,
form
=
'formatted'
,
status
=
'
unknown
'
)
REWIND
(
24
)
CALL
rw_noco_write
(
atoms
,
noco_new
,
input
)
CLOSE
(
24
)
...
...
io/r_inpXML.F90
View file @
ac8a3484
...
...
@@ -34,6 +34,7 @@ CONTAINS
USE
m_calculator
USE
m_constants
USE
m_inpeig
USE
m_inpnoco
USE
m_sort
USE
m_types_xcpot_inbuild
#ifdef CPP_LIBXC
...
...
@@ -122,7 +123,7 @@ CONTAINS
REAL
::
tauTemp
(
3
,
48
)
REAL
::
bk
(
3
)
LOGICAL
::
flipSpin
,
l_eV
,
invSym
,
l_qfix
,
relaxX
,
relaxY
,
relaxZ
LOGICAL
::
l_vca
,
coreConfigPresent
,
l_enpara
,
l_orbcomp
,
tempBool
LOGICAL
::
l_vca
,
coreConfigPresent
,
l_enpara
,
l_orbcomp
,
tempBool
,
l_nocoinp
REAL
::
magMom
,
radius
,
logIncrement
,
qsc
(
3
),
latticeScale
,
dr
REAL
::
aTemp
,
zp
,
rmtmax
,
sumWeight
,
ldau_u
(
4
),
ldau_j
(
4
),
tempReal
REAL
::
weightScale
,
eParamUp
,
eParamDown
...
...
@@ -2095,6 +2096,13 @@ input%preconditioning_param = evaluateFirstOnly(xmlGetAttributeValue('/fleurInpu
CALL
enpara
%
READ
(
atoms
,
input
%
jspins
,
input
%
film
,
.FALSE.
)
END
IF
! Read in nocoinp file iff available
l_nocoinp
=
.FALSE.
INQUIRE
(
file
=
'nocoinp'
,
exist
=
l_nocoinp
)
IF
(
l_nocoinp
)
THEN
CALL
inpnoco
(
atoms
,
input
,
vacuum
,
noco
)
END
IF
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!! End of non-XML input
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
...
...
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