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fleur
fleur
Commits
ea759903
Commit
ea759903
authored
Feb 16, 2017
by
Daniel Wortmann
Browse files
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Plain Diff
Changes to Wannier part to make it compile (1. commit out of ??)
parent
758aca08
Changes
15
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Showing
15 changed files
with
72 additions
and
72 deletions
+72
-72
wannier/wann_2dvacabcof.F
wannier/wann_2dvacabcof.F
+1
-2
wannier/wann_dipole.f
wannier/wann_dipole.f
+2
-1
wannier/wann_get_kpts.f
wannier/wann_get_kpts.f
+2
-2
wannier/wann_kpointgen.f
wannier/wann_kpointgen.f
+2
-2
wannier/wann_lapw_int_plot.f
wannier/wann_lapw_int_plot.f
+2
-3
wannier/wann_pauli_rs.f
wannier/wann_pauli_rs.f
+1
-1
wannier/wann_plot_from_lapw.f
wannier/wann_plot_from_lapw.f
+25
-21
wannier/wann_plot_um_dat.F
wannier/wann_plot_um_dat.F
+3
-7
wannier/wann_plot_vac.F
wannier/wann_plot_vac.F
+0
-5
wannier/wann_rad_twf.f
wannier/wann_rad_twf.f
+3
-3
wannier/wann_read_inp.f
wannier/wann_read_inp.f
+6
-5
wannier/wann_read_umatrix.F
wannier/wann_read_umatrix.F
+3
-3
wannier/wann_real.F
wannier/wann_real.F
+6
-7
wannier/wann_rw_eig.F
wannier/wann_rw_eig.F
+15
-9
wannier/wann_tlmw.f
wannier/wann_tlmw.f
+1
-1
No files found.
wannier/wann_2dvacabcof.F
View file @
ea759903
...
...
@@ -16,7 +16,6 @@ c********************************************************
>
nvd
,
k1
,
k2
,
k3
,
evac
,
bbmat
,
delz
,
bmat
,
nbasfcn
,
neigd
,
z
,
<
ac
,
bc
,
u
,
ue
)
use
m_dotir
implicit
none
integer
,
intent
(
in
)::
nv2d
integer
,
intent
(
in
)::
nslibd
...
...
@@ -88,7 +87,7 @@ c********************************************************
v
(
1
)
=
bkpt
(
1
)
+
kvac1
(
ik
)
v
(
2
)
=
bkpt
(
2
)
+
kvac2
(
ik
)
v
(
3
)
=
0.
ev
=
evacp
-
0.5
*
dot
irp
(
v
,
v
,
bbmat
)
ev
=
evacp
-
0.5
*
dot
_product
(
matmul
(
v
,
bbmat
),
v
)
call
vacuz
(
ev
,
vz
(
1
,
ivac
),
vz0
(
ivac
),
nmz
,
delz
,
t
(
ik
),
+
dt
(
ik
),
+
u
(
1
,
ik
,
ivac
))
...
...
wannier/wann_dipole.f
View file @
ea759903
...
...
@@ -139,7 +139,8 @@ c*************************************************
open
(
203
,
file
=
trim
(
filename
),
status
=
'old'
)
rewind
(
203
)
else
CALL
juDFT_error
(
"no proj/proj.1/proj.2"
,
calledby
=
"wann_dipole"
)
CALL
juDFT_error
(
"no proj/proj.1/proj.2"
,
+
calledby
=
"wann_dipole"
)
endif
read
(
203
,
*
)
num_wann
close
(
203
)
...
...
wannier/wann_get_kpts.f
View file @
ea759903
...
...
@@ -36,7 +36,7 @@ c********************************************************
if
(
l_readkpts
)
then
IF
(
SIZE
(
kpoints
,
1
)/
=
3
)
CALL
juDFT_error
(
"wann_get_kpts: 1"
+
,
calledby
=
"wann_get_kpts"
)
IF
(
SIZE
(
kpoints
,
2
)/
=
nkpts
)
CALL
juDFT_error
(
"wann_get_kpts:
2"
IF
(
SIZE
(
kpoints
,
2
)/
=
nkpts
)
CALL
juDFT_error
(
"wann_get_kpts:
2"
+
,
calledby
=
"wann_get_kpts"
)
do
iter
=
1
,
nkpts
read
(
987
,
*
)
kpoints
(:,
iter
)
...
...
@@ -52,7 +52,7 @@ c********************************************************
if
(
l_readkpts
)
then
IF
(
SIZE
(
kpoints
,
1
)/
=
3
)
CALL
juDFT_error
(
"wann_get_kpts: 1"
+
,
calledby
=
"wann_get_kpts"
)
IF
(
SIZE
(
kpoints
,
2
)/
=
nkpts
)
CALL
juDFT_error
(
"wann_get_kpts:
2"
IF
(
SIZE
(
kpoints
,
2
)/
=
nkpts
)
CALL
juDFT_error
(
"wann_get_kpts:
2"
+
,
calledby
=
"wann_get_kpts"
)
do
iter
=
1
,
nkpts
read
(
987
,
*
)
kpoints
(:,
iter
)
...
...
wannier/wann_kpointgen.f
View file @
ea759903
...
...
@@ -40,7 +40,7 @@ c***********************************************************
elseif
(
dim
==
1
)
then
print
*
,
"Create one-dimensional k-point set."
else
CALL
juDFT_error
(
"unknown dimension"
,
calledby
=
"wann_kpointgen"
)
CALL
juDFT_error
(
"unknown dimension"
,
calledby
=
"wann_kpointgen"
)
endif
print
*
,
"Specify the number of k-point steps"
print
*
,
"for each direction."
...
...
@@ -104,7 +104,7 @@ c***********************************************************
integer
,
intent
(
in
)::
nu
integer
k
,
nnu
nnu
=
nu
IF
(
nnu
==
0
)
CALL
juDFT_error
(
"nnu.eq.0"
,
calledby
=
"wann_kpointgen"
)
IF
(
nnu
==
0
)
CALL
juDFT_error
(
"nnu.eq.0"
,
calledby
=
"wann_kpointgen"
)
do
k
=
1
,
3
if
(
nnu
.eq.
1
)
exit
if
(
mod
(
nnu
,
5
)
.ne.
0
)
exit
...
...
wannier/wann_lapw_int_plot.f
View file @
ea759903
...
...
@@ -14,8 +14,7 @@ c***************************************************************
CONTAINS
SUBROUTINE
wann_lapw_int_plot
(
point
,
bmat
,
unigrid
,
wannint
,
<
xdnout
)
use
m_cotra
,
only
:
cotra1
use
m_constants
,
only
:
pimach
use
m_constants
implicit
none
real
,
intent
(
in
)::
point
(
3
)
real
,
intent
(
in
)::
bmat
(
3
,
3
)
...
...
@@ -31,7 +30,7 @@ c***************************************************************
integer
pw1
,
pw2
,
pw3
tpi
=
2
*
pimach
()
call
cotra1
(
point
,
xiiu
,
bmat
)
xiiu
=
matmul
(
bmat
,
point
)/
tpi_const
...
...
wannier/wann_pauli_rs.f
View file @
ea759903
...
...
@@ -118,7 +118,7 @@ c*****************************************************
open
(
203
,
file
=
trim
(
filename
),
status
=
'old'
)
rewind
(
203
)
else
CALL
fleur_er
r
(
"no proj/proj.1/proj.2"
,
calledby
CALL
judft_erro
r
(
"no proj/proj.1/proj.2"
,
calledby
+
=
"wann_pauli_rs"
)
endif
read
(
203
,
*
)
num_wann
,
num_bands
...
...
wannier/wann_plot_from_lapw.f
View file @
ea759903
...
...
@@ -21,7 +21,7 @@ c****************************************************************
>
lmax
,
mrot
,
tau
,
rmsh
,
invtab
,
amat
,
bmat
,
bbmat
,
nnne
,
kk
,
>
nlod
,
llod
,
lmd
,
omtil
,
nlo
,
llo
)
USE
m_
od_
types
,
ONLY
:
od_inp
,
od_sym
USE
m_types
,
ONLY
:
od_inp
,
od_sym
USE
m_xsf_io
USE
m_wann_lapw_int_plot
USE
m_wann_lapw_sph_plot
...
...
@@ -227,26 +227,30 @@ c..loop by the wannierfunctions
write
(
name3
,
24
)
nbn
,
jspin
24
format
(
i3.3
,
'.absv.'
,
i1
,
'.xsf'
)
OPEN
(
55
,
file
=
name1
)
CALL
xsf_WRITE_atoms
(
>
55
,
film
,
odi
%
d1
,
amat
,
neq
(:
ntype
),
>
zatom
(:
ntype
),
pos
)
OPEN
(
56
,
file
=
name2
)
CALL
xsf_WRITE_atoms
(
>
56
,
film
,
odi
%
d1
,
amat
,
neq
(:
ntype
),
>
zatom
(:
ntype
),
pos
)
OPEN
(
57
,
file
=
name3
)
CALL
xsf_WRITE_atoms
(
>
57
,
film
,
odi
%
d1
,
amat
,
neq
(:
ntype
),
>
zatom
(:
ntype
),
pos
)
CALL
xsf_WRITE_header
(
55
,
twodim
,
filename
,(
vec1
),
&
(
vec2
),(
vec3
),
zero
$
,
grid
)
CALL
xsf_WRITE_header
(
56
,
twodim
,
filename
,(
vec1
),
&
(
vec2
),(
vec3
),
zero
$
,
grid
)
CALL
xsf_WRITE_header
(
57
,
twodim
,
filename
,(
vec1
),
&
(
vec2
),(
vec3
),
zero
$
,
grid
)
!#if 1==1
call
judft_error
(
"NOT INPLEMENTED"
)
c
$$$#
else
c
$$$
CALL
xsf_WRITE_atoms
(
c
$$$
>
55
,
film
,
odi
%
d1
,
amat
,
neq
(:
ntype
),
c
$$$
>
zatom
(:
ntype
),
pos
)
c
$$$
OPEN
(
56
,
file
=
name2
)
c
$$$
CALL
xsf_WRITE_atoms
(
c
$$$
>
56
,
film
,
odi
%
d1
,
amat
,
neq
(:
ntype
),
c
$$$
>
zatom
(:
ntype
),
pos
)
c
$$$
OPEN
(
57
,
file
=
name3
)
c
$$$
CALL
xsf_WRITE_atoms
(
c
$$$
>
57
,
film
,
odi
%
d1
,
amat
,
neq
(:
ntype
),
c
$$$
>
zatom
(:
ntype
),
pos
)
c
$$$
CALL
xsf_WRITE_header
(
55
,
twodim
,
filename
,(
vec1
),
c
$$$
&
(
vec2
),(
vec3
),
zero
c
$$$
$
,
grid
)
c
$$$
CALL
xsf_WRITE_header
(
56
,
twodim
,
filename
,(
vec1
),
c
$$$
&
(
vec2
),(
vec3
),
zero
c
$$$
$
,
grid
)
c
$$$
CALL
xsf_WRITE_header
(
57
,
twodim
,
filename
,(
vec1
),
c
$$$
&
(
vec2
),(
vec3
),
zero
c
$$$
$
,
grid
)
c
$$$#
endif
ELSE
WRITE
(
vandername
,
201
)
nbn
,
jspin
201
FORMAT
(
i5.5
,
'.'
,
i1
)
...
...
wannier/wann_plot_um_dat.F
View file @
ea759903
...
...
@@ -30,16 +30,14 @@ c******************************************************************
use
m_wann_rw_eig
use
m_abcof
use
m_wann_2dvacabcof
use
m_dotir
use
m_radfun
use
m_radflo
use
m_cdnread
,
only
:
cdn_read0
use
m_
od_
types
,
only
:
od_inp
,
od_sym
use
m_types
,
only
:
od_inp
,
od_sym
use
m_loddop
use
m_constants
,
only
:
pimach
use
m_constants
use
m_wann_real
use
m_xsf_io
use
m_cotra
,
only
:
cotra1
use
m_wann_read_umatrix
use
m_wann_kptsrotate
use
m_wann_plot_vac
...
...
@@ -194,8 +192,6 @@ c ..basis wavefunctions in the vacuum
real
v
(
3
),
scale
,
ev
complex
av
,
bv
real
volume
c
external
dotirp
!module now
c
real
dotirp
REAL
::
s
,
const
COMPLEX
::
xdnout
,
factor
INTEGER
::
ii3
,
ix
,
iy
,
iz
,
nplo
,
nbn
...
...
@@ -679,7 +675,7 @@ c**************************************************************************
point
=
zero
+
vec1
*
(
ix
+0.0
)/(
grid
(
1
)
-1
)
+
vec2
*
(
iy
+0.0
)
$
/(
grid
(
2
)
-1
)
IF
(
.NOT.
twodim
)
point
=
point
+
vec3
*
(
iz
+0.0
)/(
grid
(
3
)
-1
)
call
cotra1
(
point
,
poinint
,
bmat
)
poinint
=
matmul
(
bmat
,
point
)/
tpi_const
phas
=
tpi
*
(
bkpt
(
1
)
*
poinint
(
1
)
+
+
bkpt
(
2
)
*
poinint
(
2
)
+
bkpt
(
3
)
*
poinint
(
3
))
factor
=
cmplx
(
cos
(
phas
),
sin
(
phas
))
...
...
wannier/wann_plot_vac.F
View file @
ea759903
...
...
@@ -23,7 +23,6 @@ c***************************************************************
< value)
use m_constants, only : pimach
use m_dotir
implicit none
c .. scalar Arguments..
integer, intent (in) :: nmzd,nv2d,n3d,nslibd
...
...
@@ -61,10 +60,6 @@ c ..local scalars..
c ..intrinsic functions..
intrinsic aimag,cmplx,conjg,real,sqrt
c.. external functions
external vacudz,vacuz
c real dotirp !module now
c external dotirp
allocate (kvac1(nv2d),kvac2(nv2d),map2(nvd))
...
...
wannier/wann_rad_twf.f
View file @
ea759903
...
...
@@ -101,7 +101,7 @@ c**************************************
c
..
project
onto
local
orbitals
c
**************************************
elseif
(
rwf
(
nwf
)
.eq.
-6
)
then
IF
(
nlod
<
1
)
CALL
juDFT_error
(
"nlod.lt.1"
,
calledby
=
"wann_rad_twf"
IF
(
nlod
<
1
)
CALL
juDFT_error
(
"nlod<1"
,
calledby
=
"wann_rad_twf"
+
)
do
l
=
0
,
3
do
j
=
1
,
jri
(
ntyp
)
...
...
@@ -109,7 +109,7 @@ c**************************************
enddo
!j
enddo
!l
elseif
(
rwf
(
nwf
)
.eq.
-7
)
then
IF
(
nlod
<
2
)
CALL
juDFT_error
(
"nlod.lt.2"
,
calledby
=
"wann_rad_twf"
IF
(
nlod
<
2
)
CALL
juDFT_error
(
"nlod<2"
,
calledby
=
"wann_rad_twf"
+
)
do
l
=
0
,
3
do
j
=
1
,
jri
(
ntyp
)
...
...
@@ -117,7 +117,7 @@ c**************************************
enddo
!j
enddo
!l
elseif
(
rwf
(
nwf
)
.eq.
-8
)
then
IF
(
nlod
<
3
)
CALL
juDFT_error
(
"nlod
.lt.
3"
,
calledby
=
"wann_rad_twf"
IF
(
nlod
<
3
)
CALL
juDFT_error
(
"nlod
<
3"
,
calledby
=
"wann_rad_twf"
+
)
do
l
=
0
,
3
do
j
=
1
,
jri
(
ntyp
)
...
...
wannier/wann_read_inp.f
View file @
ea759903
...
...
@@ -5,6 +5,7 @@
!--------------------------------------------------------------------------------
module
m_wann_read_inp
use
m_judft
contains
subroutine
wann_read_inp
(
<
l_p0
,
wann
)
...
...
@@ -289,7 +290,7 @@ c-----read the input file 'wann_inp'
backspace
(
916
)
read
(
916
,
*
,
iostat
=
ios
)
task
,
version_real
if
(
ios
/
=
0
)
&
CALL
fleur_err
(
"error reading wan90version"
,
&
CALL
judft_error
(
"error reading wan90version"
,
&
calledby
=
"wann_read_inp"
)
if
(
abs
(
version_real
-1.1
)
.lt.
1.e-9
)
then
wann
%
wan90version
=
1
...
...
@@ -298,7 +299,7 @@ c-----read the input file 'wann_inp'
elseif
(
abs
(
version_real
-2.0
)
.lt.
1.e-9
)
then
wann
%
wan90version
=
3
else
CALL
fleur_er
r
(
"chosen w90 version unknown"
,
CALL
judft_erro
r
(
"chosen w90 version unknown"
,
&
calledby
=
"wann_read_inp"
)
endif
elseif
(
trim
(
task
)
.eq.
'atomlist'
)
then
...
...
@@ -306,14 +307,14 @@ c-----read the input file 'wann_inp'
backspace
(
916
)
read
(
916
,
*
,
iostat
=
ios
)
task
,
wann
%
atomlist_num
if
(
ios
/
=
0
)
&
CALL
fleur_er
r
(
"error reading atomlist_num"
,
&
CALL
judft_erro
r
(
"error reading atomlist_num"
,
&
calledby
=
"wann_read_inp"
)
if
(
allocated
(
wann
%
atomlist
))
deallocate
(
wann
%
atomlist
)
allocate
(
wann
%
atomlist
(
wann
%
atomlist_num
))
backspace
(
916
)
read
(
916
,
*
,
iostat
=
ios
)
task
,
wann
%
atomlist_num
,
wann
%
atomlist
if
(
ios
/
=
0
)
&
CALL
fleur_er
r
(
"error reading atomlist"
,
&
CALL
judft_erro
r
(
"error reading atomlist"
,
&
calledby
=
"wann_read_inp"
)
if
(
l_p0
)
write
(
6
,
*
)
"atomlist_num="
,
wann
%
atomlist_num
if
(
l_p0
)
write
(
6
,
*
)
"atomlist="
,
wann
%
atomlist
...
...
@@ -322,7 +323,7 @@ c-----read the input file 'wann_inp'
backspace
(
916
)
read
(
916
,
*
,
iostat
=
ios
)
task
,
wann
%
band_min
(
1
),
wann
%
band_max
(
1
)
if
(
ios
/
=
0
)
&
CALL
juDFT_error
(
"error reading byindex,band_min,band_max"
,
&
CALL
juDFT_error
(
"error reading byindex,band_min,band_max"
,
&
calledby
=
"wann_read_inp"
)
if
(
l_p0
)
write
(
6
,
*
)
"band_min="
,
wann
%
band_min
(
1
)
if
(
l_p0
)
write
(
6
,
*
)
"band_max="
,
wann
%
band_max
(
1
)
...
...
wannier/wann_read_umatrix.F
View file @
ea759903
...
...
@@ -172,7 +172,7 @@ c read in _um.dat (old version of wannier90)
c
****************************************************************
l_umdat
=
.false.
inquire
(
file
=
spin12
(
jspin
)//
'_um.dat'
,
exist
=
l_umdat
)
IF
(
.NOT.
l_umdat
)
CALL
juDFT_error
(
"where is your um_dat?"
,
calledby
IF
(
.NOT.
l_umdat
)
CALL
juDFT_error
(
"where is your um_dat?"
,
calledby
+
=
"wann_read_umatrix"
)
...
...
@@ -181,7 +181,7 @@ c****************************************************************
read
(
111
)
header
read
(
111
)
tmp_omi
read
(
111
)
ntmp
,
num_kpts
,
num_nnmax
IF
(
ntmp
/
=
num_wann
)
CALL
fleur_er
r
(
"mismatch in num_wann"
,
calledby
IF
(
ntmp
/
=
num_wann
)
CALL
judft_erro
r
(
"mismatch in num_wann"
,
calledby
+
=
"wann_read_umatrix"
)
read
(
111
)(((
u_matrix_tmp
(
i
,
j
,
k
),
i
=
1
,
num_wann
),
j
=
1
,
num_wann
),
...
...
@@ -252,7 +252,7 @@ c*************************************************************
enddo
enddo
else
IF
(
num_bands
/
=
num_wann
)
CALL
juDFT_error
(
"num_bands.ne.
num_wann"
IF
(
num_bands
/
=
num_wann
)
CALL
juDFT_error
(
"num_bands/=
num_wann"
+
,
calledby
=
"wann_read_umatrix"
)
u_matrix
(:,:,:)
=
u_matrix_tmp
(:,:,:)
endif
...
...
wannier/wann_real.F
View file @
ea759903
...
...
@@ -22,10 +22,9 @@ c ********************************************************
>
nv
,
k1
,
k2
,
k3
,
lmd
,
nbasfcn
,
<
xdnout
)
c
USE
m_od_types
,
ONLY
:
od_inp
,
od_sym
USE
m_cotra
,
ONLY
:
cotra0
,
cotra1
USE
m_types
,
ONLY
:
od_inp
,
od_sym
USE
m_ylm
USE
m_constants
,
ONLY
:
pimach
USE
m_constants
IMPLICIT
NONE
c
C
..
Scalar
Arguments
..
...
...
@@ -80,7 +79,7 @@ C ..
const
=
1.
/(
sqrt
(
omtil
))
c
..
define
the
factor
e
^{
-
ikr
}
CALL
cotra1
(
p
(
1
),
rcc2
,
bmat
)
rcc2
=
matmul
(
bmat
,
p
)/
tpi_const
arg
=
-
tpi
*
(
bkpt
(
1
)
*
rcc2
(
1
)
+
bkpt
(
2
)
*
rcc2
(
2
)
+
bkpt
(
3
)
*
rcc2
(
3
)
)
arg1
=
tpi
*
(
bkpt
(
1
)
*
rcc2
(
1
)
+
bkpt
(
2
)
*
rcc2
(
2
)
+
bkpt
(
3
)
*
rcc2
(
3
)
)
const2
=
cmplx
(
cos
(
arg
),
sin
(
arg
))
...
...
@@ -92,7 +91,7 @@ c write (6,*) 'bkpt,const2,const3=',bkpt(:),const2,const3
IF
(
iflag
.EQ.
0
)
GO TO
20
IF
(
iflag
.EQ.
1
)
GO TO
40
c
--->
interstitial
part
CALL
cotra1
(
p
(
1
),
rcc
,
bmat
)
rcc
=
matmul
(
bmat
,
p
)/
tpi_const
xdnout
=
cmplx
(
0.
,
0.
)
c
write
(
6
,
*
)
'nv,nvd='
,
nv
,
nvd
DO
10
k
=
1
,
nv
...
...
@@ -133,7 +132,7 @@ c ----> m.t. part
sx
=
sqrt
(
sx
)
IF
(
nopa
.NE.
1
)
THEN
c
...
switch
to
internal
units
CALL
cotra1
(
x
,
rcc
,
bmat
)
rcc
=
matmul
(
bmat
,
p
)/
tpi_const
c
...
rotate
into
representative
DO
70
i
=
1
,
3
p
(
i
)
=
0.
...
...
@@ -146,7 +145,7 @@ c... rotate into representative
60
CONTINUE
70
CONTINUE
c
...
switch
back
to
cartesian
units
CALL
cotra0
(
p
,
x
,
amat
)
x
=
matmul
(
amat
,
p
)
END
IF
DO
80
j
=
jri
(
n
),
2
,
-1
IF
(
sx
.GE.
rmsh
(
j
,
n
))
GO TO
90
...
...
wannier/wann_rw_eig.F
View file @
ea759903
...
...
@@ -25,7 +25,7 @@ c****************************************************************
<
nbnd
,
kpoints
)
use
m_cdnread
,
only
:
cdn_read
use
m_
od_
types
,
only
:
od_inp
use
m_types
,
only
:
od_inp
IMPLICIT
NONE
integer
,
intent
(
in
)
::
ntapwf
...
...
@@ -242,17 +242,19 @@ c*********************************************************************
if
(
cpu_index
.eq.
irank
)
then
#if 1==1
call
judft_error
(
"NOT IMPLEMENTED"
)
#else
call
cdn_read
(
>
lmaxd
,
ntypd
,
nlod
,
neig
d
,
nvd
,
jspd
,
>
irank
,
isize
,
kptibz
,
jspin
,
nbasfcn
,
nlotot
,
>
l_
ss
,
l_noco
,
nrec
,
kptibz
,
66
,
neigd
,
>
eig_i
d
,
nvd
,
jspd
,
>
irank
,
isize
,
kptibz
,
jspin
,
nbasfcn
,
>
l_
noco
,
neigd
,
>
n_start
,
n_end
,
<
nmat
,
nv
,
ello
,
evdu
,
epar
,
kveclo
,
<
k1
,
k2
,
k3
,
bkpt
,
wk
,
nbands
,
eig
,
z
,
cp_time
)
<
k1
,
k2
,
k3
,
bkpt
,
wk
,
nbands
,
eig
,
z
mat
)
#endif
else
!eigenvalues are stored in the file of another process
#if 1==2
d10
=
int
((
cpu_index
+0.5
)/
10
)
d1
=
mod
(
cpu_index
,
10
)
aoff
=
iachar
(
'1'
)
-1
...
...
@@ -273,6 +275,7 @@ c*********************************************************************
<
k1
,
k2
,
k3
,
bkpt
,
wk
,
nbands
,
eig
,
z
,
cp_time
)
close
(
666
)
#endif
endif
!cpu_index==irank
endif
!find process
enddo
!cpu_index
...
...
@@ -346,6 +349,9 @@ c-----used and all processors use the same eig-file
#endif
#else
!MPI with HDF or no MPI
#if 1==1
call
judft_error
(
"NOT IMPLEMENTED"
)
#else
call
cdn_read
(
>
lmaxd
,
ntypd
,
nlod
,
neigd
,
nvd
,
jspd
,
>
0
,
isize
,
kptibz
,
jspin
,
nbasfcn
,
nlotot
,
...
...
@@ -353,7 +359,7 @@ c-----used and all processors use the same eig-file
>
neigd
,
n_start
,
n_end
,
<
nmat
,
nv
,
ello
,
evdu
,
epar
,
kveclo
,
<
k1
,
k2
,
k3
,
bkpt
,
wk
,
nbands
,
eig
,
z
,
cp_time
)
#endif
#endif
END
SUBROUTINE
wann_read_eig
END
MODULE
m_wann_rw_eig
wannier/wann_tlmw.f
View file @
ea759903
...
...
@@ -232,7 +232,7 @@ c..sp3d2-5
endif
else
CALL
juDFT_error
(
"no tlmw for this lr"
,
calledby
=
"wann_tlmw"
)
CALL
juDFT_error
(
"no tlmw for this lr"
,
calledby
=
"wann_tlmw"
)
endif
enddo
...
...
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