Skip to content
Projects
Groups
Snippets
Help
Loading...
Help
Support
Submit feedback
Contribute to GitLab
Sign in
Toggle navigation
fleur
Project
Project
Details
Activity
Releases
Cycle Analytics
Repository
Repository
Files
Commits
Branches
Tags
Contributors
Graph
Compare
Charts
Issues
57
Issues
57
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
ec4a4585
Commit
ec4a4585
authored
May 17, 2019
by
Gregor Michalicek
Browse files
Options
Browse Files
Download
Email Patches
Plain Diff
Small adjustments in rdmft/rdmft.F90
parent
a3b855fc
Changes
1
Hide whitespace changes
Inline
Side-by-side
Showing
1 changed file
with
6 additions
and
4 deletions
+6
-4
rdmft/rdmft.F90
rdmft/rdmft.F90
+6
-4
No files found.
rdmft/rdmft.F90
View file @
ec4a4585
...
...
@@ -87,9 +87,11 @@ SUBROUTINE rdmft(eig_id,mpi,input,kpts,banddos,sliceplot,cell,atoms,enpara,stars
REAL
::
fix
,
potDenInt
,
fermiEnergyTemp
,
spinDegenFac
REAL
::
rdmftFunctionalValue
,
occStateI
,
gradSum
REAL
::
exchangeTerm
,
lagrangeMultiplier
,
equalityCriterion
REAL
::
mixParam
,
convCrit
,
rdmftEnergy
REAL
::
mixParam
,
rdmftEnergy
REAL
::
sumOcc
,
tempOcc
,
addCharge
,
subCharge
,
addChargeWeight
,
subChargeWeight
REAL
,
PARAMETER
::
degenEps
=
0.00001
REAL
,
PARAMETER
::
convCrit
=
1.0e-6
REAL
,
PARAMETER
::
minOcc
=
1.0e-8
LOGICAL
::
converged
,
l_qfix
,
l_restart
,
l_zref
CHARACTER
(
LEN
=
20
)
::
filename
...
...
@@ -134,7 +136,6 @@ SUBROUTINE rdmft(eig_id,mpi,input,kpts,banddos,sliceplot,cell,atoms,enpara,stars
! General initializations
mixParam
=
0.0001
convCrit
=
1.0e-6
lagrangeMultiplier
=
0.1
!results%ef
spinDegenFac
=
2.0
/
input
%
jspins
! This factor is used to compensate the missing second spin in non-spinpolarized calculations
...
...
@@ -574,7 +575,7 @@ SUBROUTINE rdmft(eig_id,mpi,input,kpts,banddos,sliceplot,cell,atoms,enpara,stars
DO
ikpt
=
1
,
kpts
%
nkpt
DO
iBand
=
1
,
highestState
(
ikpt
,
isp
)
occStateI
=
results
%
w_iks
(
iBand
,
ikpt
,
isp
)
/
(
kpts
%
wtkpt
(
ikpt
))
!*kpts%nkptf)
occStateI
=
MAX
(
occStateI
,
1.0e-9
)
occStateI
=
MAX
(
occStateI
,
minOcc
)
! IF(occStateI.LT.1.0e-7) occStateI = 5.0e-4 ! This is preliminary. I have to discuss what do do here.
! occStateI = cdnvalJob%weights(iBand,ikpt)
rdmftFunctionalValue
=
0.5
*
0.5
*
SQRT
(
1.0
/
occStateI
)
! for Müller functional derivative
...
...
@@ -624,6 +625,7 @@ SUBROUTINE rdmft(eig_id,mpi,input,kpts,banddos,sliceplot,cell,atoms,enpara,stars
DO
iBand
=
lowestState
(
ikpt
,
isp
),
highestState
(
ikpt
,
isp
)
iState
=
iState
+
1
occStateI
=
results
%
w_iks
(
iBand
,
ikpt
,
isp
)
/
kpts
%
wtkpt
(
ikpt
)
occStateI
=
MAX
(
occStateI
,
minOcc
)
equalityLinCombi
(
iState
)
=
kpts
%
wtkpt
(
ikpt
)
gradient
(
iState
)
=
dEdOcc
(
iBand
,
ikpt
,
isp
)
+
lagrangeMultiplier
gradient
(
numStates
+1
)
=
gradient
(
numStates
+1
)
+
occStateI
*
kpts
%
wtkpt
(
ikpt
)
...
...
@@ -648,7 +650,7 @@ SUBROUTINE rdmft(eig_id,mpi,input,kpts,banddos,sliceplot,cell,atoms,enpara,stars
DO
ikpt
=
1
,
kpts
%
nkpt
DO
iBand
=
lowestState
(
ikpt
,
isp
),
highestState
(
ikpt
,
isp
)
iState
=
iState
+
1
results
%
w_iks
(
iBand
,
ikpt
,
isp
)
=
parameters
(
iState
)
*
kpts
%
wtkpt
(
ikpt
)
results
%
w_iks
(
iBand
,
ikpt
,
isp
)
=
MERGE
(
parameters
(
iState
)
*
kpts
%
wtkpt
(
ikpt
),
0.0
,
parameters
(
iState
)
.GT.
minOcc
)
END
DO
END
DO
END
DO
...
...
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