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fleur
fleur
Commits
73245850
Commit
73245850
authored
Mar 28, 2018
by
Daniel Wortmann
1
Browse files
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Plain Diff
Bugfixes (Also removed some obsolete stuff, i.e. pot8 u2f,fu2 )
parent
7ee29506
Changes
13
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Showing
13 changed files
with
43 additions
and
79 deletions
+43
-79
init/dimen7.F90
init/dimen7.F90
+1
-1
init/init_hybrid.f90
init/init_hybrid.f90
+0
-1
init/postprocessInput.F90
init/postprocessInput.F90
+1
-3
inpgen/set_inp.f90
inpgen/set_inp.f90
+0
-3
io/calculator.f
io/calculator.f
+6
-5
io/r_inpXML.F90
io/r_inpXML.F90
+2
-4
io/rw_inp.f90
io/rw_inp.f90
+21
-26
io/w_inpXML.f90
io/w_inpXML.f90
+3
-3
main/fleur.F90
main/fleur.F90
+2
-7
main/fleur_init.F90
main/fleur_init.F90
+4
-2
main/optional.F90
main/optional.F90
+3
-19
optional/CMakeLists.txt
optional/CMakeLists.txt
+0
-2
types/types_misc.F90
types/types_misc.F90
+0
-3
No files found.
init/dimen7.F90
View file @
73245850
...
...
@@ -104,7 +104,7 @@
&
noel
(
atoms
%
ntype
),
vacuum
%
izlay
(
vacuum
%
layerd
,
2
),
atoms
%
ncst
(
atoms
%
ntype
),
atoms
%
lnonsph
(
atoms
%
ntype
),&
&
atoms
%
taual
(
3
,
atoms
%
nat
),
atoms
%
pos
(
3
,
atoms
%
nat
),&
&
atoms
%
nz
(
atoms
%
ntype
),
atoms
%
relax
(
3
,
atoms
%
ntype
),&
&
atoms
%
l_geo
(
atoms
%
ntype
),
noco
%
alph
(
atoms
%
ntype
),
noco
%
beta
(
atoms
%
ntype
),&
&
atoms
%
l_geo
(
atoms
%
ntype
),
noco
%
theta
(
1
),
noco
%
phi
(
1
),
noco
%
alph
(
atoms
%
ntype
),
noco
%
beta
(
atoms
%
ntype
),&
&
atoms
%
lda_u
(
atoms
%
ntype
),
noco
%
l_relax
(
atoms
%
ntype
),
jij
%
l_magn
(
atoms
%
ntype
),
jij
%
M
(
atoms
%
ntype
),&
&
jij
%
magtype
(
atoms
%
ntype
),
jij
%
nmagtype
(
atoms
%
ntype
),
noco
%
b_con
(
2
,
atoms
%
ntype
),&
&
sphhar
%
clnu
(
1
,
1
,
1
),
sphhar
%
nlh
(
1
),
sphhar
%
llh
(
1
,
1
),
sphhar
%
nmem
(
1
,
1
),
sphhar
%
mlh
(
1
,
1
,
1
),&
...
...
init/init_hybrid.f90
View file @
73245850
...
...
@@ -10,7 +10,6 @@
&
CALL
juDFT_error
(
"Forces not implemented for HF/PBE0/HSE "
,&
&
calledby
=
"fleur"
)
IF
(
.NOT.
obsolete
%
pot8
)
STOP
'Choose pot8=T'
!calculate whole Brilloun zone
CALL
gen_bz
(
kpts
,
sym
)
CALL
gen_map
(&
...
...
init/postprocessInput.F90
View file @
73245850
...
...
@@ -256,8 +256,6 @@ SUBROUTINE postprocessInput(mpi,input,sym,stars,atoms,vacuum,obsolete,kpts,&
dimension
%
nvd
=
0
;
dimension
%
nv2d
=
0
stars
%
kq1_fft
=
0
;
stars
%
kq2_fft
=
0
;
stars
%
kq3_fft
=
0
obsolete
%
l_u2f
=
.FALSE.
obsolete
%
l_f2u
=
.FALSE.
!cell%aamat=matmul(transpose(cell%amat),cell%amat)
cell
%
bbmat
=
matmul
(
cell
%
bmat
,
transpose
(
cell
%
bmat
))
jij
%
nqpt
=
1
...
...
@@ -547,7 +545,7 @@ SUBROUTINE postprocessInput(mpi,input,sym,stars,atoms,vacuum,obsolete,kpts,&
if
(
noco
%
l_noco
)
INQUIRE
(
file
=
"rhomat_inp"
,
exist
=
l_opti
)
l_opti
=
.not.
l_opti
IF
((
sliceplot
%
iplot
)
.OR.
(
input
%
strho
)
.OR.
(
input
%
swsp
)
.OR.
&
(
input
%
lflip
)
.OR.
(
obsolete
%
l_f2u
)
.OR.
(
obsolete
%
l_u2f
)
.OR.
(
input
%
l_bmt
))
l_opti
=
.TRUE.
(
input
%
lflip
)
.OR.
(
input
%
l_bmt
))
l_opti
=
.TRUE.
IF
(
.NOT.
l_opti
)
THEN
! The following call to inpeig should not be required.
...
...
inpgen/set_inp.f90
View file @
73245850
...
...
@@ -140,8 +140,6 @@
sym
%
namgrp
=
'any '
banddos
%
dos
=
.false.
;
input
%
secvar
=
.false.
input
%
vchk
=
.false.
;
input
%
cdinf
=
.false.
obsolete
%
pot8
=
.false.
obsolete
%
l_u2f
=
.false.
;
obsolete
%
l_f2u
=
.false.
input
%
l_bmt
=
.false.
;
input
%
eonly
=
.false.
input
%
gauss
=
.false.
;
input
%
tria
=
.false.
sliceplot
%
slice
=
.false.
;
obsolete
%
disp
=
.false.
;
input
%
swsp
=
.false.
...
...
@@ -553,7 +551,6 @@
! Changes for hybrid functionals
input
%
strho
=
.false.
;
input
%
isec1
=
999
namex
=
'hse '
obsolete
%
pot8
=
.true.
input
%
frcor
=
.true.
;
input
%
ctail
=
.false.
;
atoms
%
l_geo
=
.false.
input
%
itmax
=
15
;
input
%
maxiter
=
25
;
input
%
imix
=
17
CALL
rw_inp
(&
...
...
io/calculator.f
View file @
73245850
...
...
@@ -711,23 +711,24 @@
END
FUNCTION
!>
FUNCTION
evaluateList
(
s
)
result
(
array
)
SUBROUTINE
evaluateList
(
array
,
s
)
IMPLICIT
NONE
REAL
,
ALLOCATABLE
::
array
(:)
CHARACTER
(
len
=*
),
INTENT
(
inout
)::
s
REAL
,
ALLOCATABLE
,
INTENT
(
INOUT
)
::
array
(:)
CHARACTER
(
len
=*
),
INTENT
(
inout
)
::
s
REAL
::
tmp
(
10
)
INTEGER
::
n
n
=
0
DO
WHILE
(
LEN
(
s
)
>
1
)
DO
WHILE
(
LEN
_TRIM
(
ADJUSTL
(
s
)
)
>
1
)
n
=
n
+1
if
(
n
>
10
)
call
judft_error
(
"List too long"
,
+
calledby
=
"calculator"
)
tmp
(
n
)
=
evaluatefirst
(
s
)
END
DO
if
(
allocated
(
array
))
deallocate
(
array
)
ALLOCATE
(
array
(
n
))
array
=
tmp
(:
n
)
END
FUNCTION
END
SUBROUTINE
!<-- F: evaluateFirst(string)
...
...
io/r_inpXML.F90
View file @
73245850
...
...
@@ -509,9 +509,9 @@ SUBROUTINE r_inpXML(&
IF
(
numberNodes
.EQ.
1
)
THEN
valueString
=
xmlGetAttributeValue
(
TRIM
(
ADJUSTL
(
xPathA
))//
'/@theta'
)
noco
%
theta
=
evaluateList
(
valueString
)
CALL
evaluateList
(
noco
%
theta
,
valueString
)
valueString
=
xmlGetAttributeValue
(
TRIM
(
ADJUSTL
(
xPathA
))//
'/@phi'
)
noco
%
phi
=
evaluateList
(
valueString
)
CALL
evaluateList
(
noco
%
phi
,
valueString
)
noco
%
l_soc
=
evaluateFirstBoolOnly
(
xmlGetAttributeValue
(
TRIM
(
ADJUSTL
(
xPathA
))//
'/@l_soc'
))
noco
%
l_spav
=
evaluateFirstBoolOnly
(
xmlGetAttributeValue
(
TRIM
(
ADJUSTL
(
xPathA
))//
'/@spav'
))
IF
(
SIZE
(
noco
%
theta
)
.NE.
SIZE
(
noco
%
phi
))
CALL
judft_error
(
"Inequal length of list for soc-angles"
)
...
...
@@ -604,13 +604,11 @@ SUBROUTINE r_inpXML(&
numberNodes
=
xmlGetNumberOfNodes
(
xPathA
)
input
%
gw
=
0
obsolete
%
pot8
=
.FALSE.
input
%
isec1
=
999999
input
%
secvar
=
.FALSE.
IF
(
numberNodes
.EQ.
1
)
THEN
input
%
gw
=
evaluateFirstIntOnly
(
xmlGetAttributeValue
(
TRIM
(
ADJUSTL
(
xPathA
))//
'/@gw'
))
obsolete
%
pot8
=
evaluateFirstBoolOnly
(
xmlGetAttributeValue
(
TRIM
(
ADJUSTL
(
xPathA
))//
'/@pot8'
))
input
%
isec1
=
evaluateFirstIntOnly
(
xmlGetAttributeValue
(
TRIM
(
ADJUSTL
(
xPathA
))//
'/@isec1'
))
input
%
secvar
=
evaluateFirstBoolOnly
(
xmlGetAttributeValue
(
TRIM
(
ADJUSTL
(
xPathA
))//
'/@secvar'
))
END
IF
...
...
io/rw_inp.f90
View file @
73245850
...
...
@@ -459,29 +459,26 @@
ENDIF
!
input
%
gw
=
0
READ
(
UNIT
=
5
,
FMT
=
7220
,
END
=
99
,
ERR
=
7215
)&
&
input
%
vchk
,
input
%
cdinf
,
obsolete
%
pot8
,
input
%
gw
,
input
%
gw_neigd
7215
IF
(
input
%
strho
)
input
%
gw
=
0
&
input
%
vchk
,
input
%
cdinf
,
ldum
,
input
%
gw
,
input
%
gw_neigd
if
(
ldum
)
call
judft_error
(
"pot8 not longer supported"
)
7215
IF
(
input
%
strho
)
input
%
gw
=
0
if
(
ldum
)
call
judft_error
(
"pot8 not longer supported"
)
IF
(
input
%
gw
.eq.
2
.OR.
l_hyb
)
THEN
IF
(
ldum
)
CALL
juDFT_error
&
&
(
"Remove fl7para before run with gw = 2!"
,
calledby
&
&
=
"rw_inp"
)
IF
(
input
%
gw_neigd
==
0
)
CALL
juDFT_error
(
"No numbands-value given."
&
&
,
calledby
=
"rw_inp"
)
IF
(
.not.
obsolete
%
pot8
)
CALL
juDFT_error
(
"pot8 must be set if gw = 2!"
&
&
,
calledby
=
"rw_inp"
)
ELSE
INQUIRE
(
file
=
'QGpsi'
,
exist
=
ldum
)
IF
(
ldum
)
CALL
juDFT_error
&
&
(
"QGpsi exists but gw /= 2 in inp."
,
calledby
=
"rw_inp"
)
ENDIF
IF
(
input
%
gw
.eq.
3
)
THEN
IF
(
.not.
obsolete
%
pot8
)
CALL
juDFT_error
(
"pot8 must be set if gw = 3!"
&
&
,
calledby
=
"rw_inp"
)
END
IF
BACKSPACE
(
5
)
! Make sure that input%vchk,input%cdinf,obsolete%pot8 are all given.
READ
(
UNIT
=
5
,
FMT
=
7220
,
END
=
99
,
ERR
=
99
)
input
%
vchk
,
input
%
cdinf
,
obsolete
%
pot8
!
WRITE
(
6
,
9120
)
input
%
vchk
,
input
%
cdinf
,
obsolete
%
pot8
,
input
%
gw
,
input
%
gw_neigd
READ
(
UNIT
=
5
,
FMT
=
7220
,
END
=
99
,
ERR
=
99
)
input
%
vchk
,
input
%
cdinf
,
ldum
if
(
ldum
)
call
judft_error
(
"pot8 not longer supported"
)
WRITE
(
6
,
9120
)
input
%
vchk
,
input
%
cdinf
,
.false.
,
input
%
gw
,
input
%
gw_neigd
7220
FORMAT
(
5x
,
l1
,
1x
,
6x
,
l1
,
1x
,
5x
,
l1
,
1x
,
3x
,
i1
,
1x
,
9x
,
i4
)
!
DO
i
=
1
,
100
;
line
(
i
:
i
)
=
' '
;
ENDDO
...
...
@@ -526,17 +523,17 @@
READ
(
5
,
fmt
=
'(A)'
,
END
=
99
,
ERR
=
99
)
line
BACKSPACE
(
5
)
IF
(
line
(
9
:
10
)
==
'pi'
)
THEN
READ
(
5
,
fmt
=
'(f8.4)'
)
noco
%
theta
READ
(
5
,
fmt
=
'(f8.4)'
)
noco
%
theta
(
1
)
noco
%
theta
=
noco
%
theta
*
4.
*
ATAN
(
1.
)
ELSE
READ
(
5
,
fmt
=
'(f10.6)'
,
END
=
99
,
ERR
=
99
)
noco
%
theta
READ
(
5
,
fmt
=
'(f10.6)'
,
END
=
99
,
ERR
=
99
)
noco
%
theta
(
1
)
ENDIF
BACKSPACE
(
5
)
IF
(
line
(
19
:
20
)
==
'pi'
)
THEN
READ
(
5
,
fmt
=
'(10x,f8.4)'
,
END
=
99
,
ERR
=
99
)
noco
%
phi
READ
(
5
,
fmt
=
'(10x,f8.4)'
,
END
=
99
,
ERR
=
99
)
noco
%
phi
(
1
)
noco
%
phi
=
noco
%
phi
*
4.
*
ATAN
(
1.
)
ELSE
READ
(
5
,
fmt
=
'(10x,f10.6)'
,
END
=
99
,
ERR
=
99
)
noco
%
phi
READ
(
5
,
fmt
=
'(10x,f10.6)'
,
END
=
99
,
ERR
=
99
)
noco
%
phi
(
1
)
ENDIF
IF
(
line
(
30
:
34
)
==
'spav='
)
THEN
BACKSPACE
(
5
)
...
...
@@ -544,21 +541,19 @@
ELSE
noco
%
l_spav
=
.false.
ENDIF
IF
(
line
(
37
:
40
)
==
'off='
)
THEN
BACKSPACE
(
5
)
chform
=
'(40x,l1,1x,'
//
chntype
//
'a1)'
CALL
judft_error
(
"soc_opt no longer supported"
)
ENDIF
!!$
IF ( line(37:40)=='off=' ) THEN
!!$
BACKSPACE(5)
!!$
chform= '(40x,l1,1x,'//chntype//'a1)'
!!$
CALL judft_error("soc_opt no longer supported")
!!$
ENDIF
obsolete
%
l_u2f
=
.false.
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
%
frcor
,
sliceplot
%
slice
,
input
%
ctail
,
obsolete
%
disp
,
input
%
kcrel
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
(
6
,
9170
)
input
%
frcor
,
sliceplot
%
slice
,
input
%
ctail
,
obsolete
%
disp
,
input
%
kcrel
,
obsolete
%
l_u2f
,
obsolete
%
l_f2u
,
input
%
l_bmt
WRITE
(
6
,
9170
)
input
%
frcor
,
sliceplot
%
slice
,
input
%
ctail
,
obsolete
%
disp
,
input
%
kcrel
8050
FORMAT
(
6x
,
l1
,
7x
,
l1
,
7x
,
l1
,
6x
,
l1
,
7x
,
i1
,
5x
,
l1
,
5x
,
l1
)
! check if itmax consists of 2 or 3 digits
...
...
@@ -876,7 +871,7 @@
IF
((
xcpot
%
gmaxxc
.LE.
0
)
.OR.
(
xcpot
%
gmaxxc
.GT.
stars
%
gmax
))
xcpot
%
gmaxxc
=
stars
%
gmax
WRITE
(
5
,
9110
)
stars
%
gmax
,
xcpot
%
gmaxxc
9110
FORMAT
(
2f10.6
)
WRITE
(
5
,
9120
)
input
%
vchk
,
input
%
cdinf
,
obsolete
%
pot8
,
input
%
gw
,
input
%
gw_neigd
WRITE
(
5
,
9120
)
input
%
vchk
,
input
%
cdinf
,
.false.
,
input
%
gw
,
input
%
gw_neigd
9120
FORMAT
(
'vchk='
,
l1
,
',cdinf='
,
l1
,
',pot8='
,
l1
,
',gw='
,
i1
,
&
&
',numbands='
,
i4
)
WRITE
(
5
,
9130
)
0
,
.false.
,
input
%
l_f
,
input
%
eonly
...
...
@@ -901,7 +896,7 @@
WRITE
(
5
,
fmt
=
'(f10.5,1x,A)'
)
input
%
rkmax
,
'=kmax'
WRITE
(
5
,
9160
)
input
%
gauss
,
input
%
delgau
,
input
%
tria
9160
FORMAT
(
'gauss='
,
l1
,
f10.5
,
'tria='
,
l1
)
WRITE
(
5
,
9170
)
input
%
frcor
,
sliceplot
%
slice
,
input
%
ctail
,
obsolete
%
disp
,
input
%
kcrel
,
obsolete
%
l_u2f
,
obsolete
%
l_f2u
,
input
%
l_bmt
WRITE
(
5
,
9170
)
input
%
frcor
,
sliceplot
%
slice
,
input
%
ctail
,
obsolete
%
disp
,
input
%
kcrel
9170
FORMAT
(
'frcor='
,
l1
,
',slice='
,
l1
,
',ctail='
,
l1
,
',disp='
,
&
&
l1
,
',kcrel='
,
i1
,
',u2f='
,
l1
,
',f2u='
,
l1
,
',bmt='
,
l1
)
WRITE
(
5
,
9180
)
input
%
itmax
,
input
%
maxiter
,
input
%
imix
,
input
%
alpha
,
input
%
spinf
...
...
io/w_inpXML.f90
View file @
73245850
...
...
@@ -222,9 +222,9 @@ SUBROUTINE w_inpXML(&
WRITE
(
fileNum
,
170
)
oneD
%
odd
%
d1
,
oneD
%
odd
%
M
,
oneD
%
odd
%
mb
,
oneD
%
odd
%
m_cyl
,
oneD
%
odd
%
chi
,
oneD
%
odd
%
rot
,
oneD
%
odd
%
invs
,
oneD
%
odd
%
zrfs
END
IF
! <expertModes gw="0"
pot8="F"
eig66="F" lpr="0" isec1="99" secvar="F" />
180
FORMAT
(
' <expertModes gw="'
,
i0
,
'"
pot8="'
,
l1
,
'"
isec1="'
,
i0
,
'" secvar="'
,
l1
,
'"/>'
)
WRITE
(
fileNum
,
180
)
input
%
gw
,
obsolete
%
pot8
,
input
%
isec1
,
input
%
secvar
! <expertModes gw="0" eig66="F" lpr="0" isec1="99" secvar="F" />
180
FORMAT
(
' <expertModes gw="'
,
i0
,
'" isec1="'
,
i0
,
'" secvar="'
,
l1
,
'"/>'
)
WRITE
(
fileNum
,
180
)
input
%
gw
,
input
%
isec1
,
input
%
secvar
! <geometryOptimization l_f="F" xa="2.00000" thetad="330.00000" epsdisp="0.00001" epsforce="0.00001"/>
190
FORMAT
(
' <geometryOptimization l_f="'
,
l1
,
'" xa="'
,
f0.8
,
'" thetad="'
,
f0.8
,
'" epsdisp="'
,
f0.8
,
'" epsforce="'
,
f0.8
,
'"/>'
)
...
...
main/fleur.F90
View file @
73245850
...
...
@@ -208,7 +208,6 @@ CONTAINS
IF
(
input
%
alpha
.LT.
10.0
)
THEN
IF
(
it
.GT.
1
)
THEN
obsolete
%
pot8
=
.FALSE.
input
%
alpha
=
input
%
alpha
-
NINT
(
input
%
alpha
)
END
IF
...
...
@@ -220,8 +219,7 @@ CONTAINS
WRITE
(
16
,
FMT
=
8100
)
it
8100
FORMAT
(
/
,
10x
,
' it= '
,
i5
)
IF
(
.NOT.
obsolete
%
pot8
)
THEN
! ----> potential generator
!
!---> pk non-collinear
...
...
@@ -239,7 +237,6 @@ CONTAINS
reap
=
.NOT.
obsolete
%
disp
input
%
total
=
.TRUE.
ENDIF
!(obsolete%pot8)
ENDIF
!mpi%irank.eq.0
#ifdef CPP_MPI
CALL
MPI_BCAST
(
input
%
total
,
1
,
MPI_LOGICAL
,
0
,
mpi
%
mpi_comm
,
ierr
)
...
...
@@ -299,7 +296,6 @@ CONTAINS
END
IF
!---< gwf
IF
(
.NOT.
obsolete
%
pot8
)
THEN
CALL
timestart
(
"generation of potential"
)
CALL
vgen
(
hybrid
,
reap
,
input
,
xcpot
,
DIMENSION
,
atoms
,
sphhar
,
stars
,
vacuum
,&
sym
,
obsolete
,
cell
,
oneD
,
sliceplot
,
mpi
,
results
,
noco
,
inDen
,
inDenRot
,
vTot
,
vx
,
vCoul
)
...
...
@@ -324,8 +320,7 @@ CONTAINS
!
!+t3e
ENDIF
! .not.obsolete%pot8
#ifdef CPP_MPI
...
...
main/fleur_init.F90
View file @
73245850
...
...
@@ -160,6 +160,8 @@
sliceplot
%
nnne
=
0
IF
(
input
%
l_inpXML
)
THEN
ALLOCATE
(
noco
%
theta
(
1
),
noco
%
phi
(
1
))
ALLOCATE
(
noel
(
1
))
IF
(
mpi
%
irank
.EQ.
0
)
THEN
WRITE
(
6
,
*
)
'XML code path used: Calculation parameters are stored in out.xml'
...
...
@@ -222,6 +224,7 @@
jij
%
nmagn
=
1
jij
%
mtypes
=
1
jij
%
phnd
=
1
ALLOCATE
(
noco
%
theta
(
1
),
noco
%
phi
(
1
))
!--- J>
CALL
dimens
(
mpi
,
input
,
sym
,
stars
,
atoms
,
sphhar
,
DIMENSION
,
vacuum
,&
...
...
@@ -328,7 +331,7 @@
IF
(
noco
%
l_noco
)
INQUIRE
(
file
=
"rhomat_inp"
,
exist
=
l_opti
)
l_opti
=
.NOT.
l_opti
IF
((
sliceplot
%
iplot
)
.OR.
(
input
%
strho
)
.OR.
(
input
%
swsp
)
.OR.
&
&
(
input
%
lflip
)
.OR.
(
obsolete
%
l_f2u
)
.OR.
(
obsolete
%
l_u2f
)
.OR.
(
input
%
l_bmt
))
l_opti
=
.TRUE.
&
(
input
%
lflip
)
.OR.
(
input
%
l_bmt
))
l_opti
=
.TRUE.
!
namex
=
xcpot
%
get_name
()
...
...
@@ -682,7 +685,6 @@
! & CALL juDFT_error("Forces not implemented for HF/PBE0/HSE ",&
! & calledby ="fleur")
! IF (.NOT. obsolete%pot8) STOP 'Choose pot8=T'
!calculate whole Brilloun zone
!CALL gen_bz(kpts,sym)
CALL
gen_map
(&
...
...
main/optional.F90
View file @
73245850
...
...
@@ -61,8 +61,6 @@ CONTAINS
USE
m_cdnsp
USE
m_flipcdn
USE
m_cdn_io
USE
m_f2u
USE
m_u2f
USE
m_types
IMPLICIT
NONE
! ..
...
...
@@ -108,7 +106,7 @@ CONTAINS
! --->generate starting charge density
!
strho
=
input
%
strho
IF
(
.NOT.
(
strho
.OR.
obsolete
%
l_f2u
.OR.
obsolete
%
l_u2f
.OR.
sliceplot
%
iplot
))
THEN
IF
(
.NOT.
(
strho
.OR.
sliceplot
%
iplot
))
THEN
archiveType
=
CDN_ARCHIVE_TYPE_CDN1_const
IF
(
noco
%
l_noco
)
THEN
archiveType
=
CDN_ARCHIVE_TYPE_NOCO_const
...
...
@@ -152,22 +150,8 @@ CONTAINS
CALL
timestop
(
'optional: flip magnetic moments'
)
END
IF
IF
(
obsolete
%
l_u2f
)
THEN
CALL
timestart
(
'optional: conversion to formatted'
)
CALL
u2f
(
stars
,
input
,
atoms
,
sphhar
,
vacuum
,
cell
,
sym
,
noco
%
l_noco
)
!
CALL
timestop
(
'optional: conversion to formatted'
)
ENDIF
IF
(
obsolete
%
l_f2u
)
THEN
CALL
timestart
(
'optional: conversion to unformatted'
)
CALL
f2u
(
stars
,
input
,
atoms
,
sphhar
,
vacuum
,
cell
,
sym
,
noco
%
l_noco
)
!
CALL
timestop
(
'optional: conversion to unformatted'
)
ENDIF
IF
(
input
%
l_bmt
)
THEN
CALL
bmt
(
stars
,
input
,
noco
,
atoms
,
sphhar
,
vacuum
,
cell
,
sym
,
oneD
)
ENDIF
...
...
optional/CMakeLists.txt
View file @
73245850
...
...
@@ -5,11 +5,9 @@ set(fleur_F90 ${fleur_F90}
optional/atom2.f90
optional/bmt.f90
optional/cdnsp.f90
optional/f2u.f90
optional/flipcdn.f90
optional/outcdn.f90
optional/pldngen.f90
optional/plotdop.f90
optional/stden.f90
optional/u2f.f90
)
types/types_misc.F90
View file @
73245850
...
...
@@ -592,9 +592,6 @@ MODULE m_types_misc
INTEGER
::
ndvgrd
REAL
::
chng
LOGICAL
::
lwb
LOGICAL
::
l_u2f
LOGICAL
::
l_f2u
LOGICAL
::
pot8
END
TYPE
t_obsolete
...
...
Daniel Wortmann
@wortmann
mentioned in commit
36be5e32
·
Mar 28, 2018
mentioned in commit
36be5e32
mentioned in commit 36be5e326ba3cd86b1a937d7a9374718e1710db3
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