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fleur
fleur
Commits
c747d430
Commit
c747d430
authored
May 18, 2020
by
Frank Freimuth
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Update types_wannier.f90
parent
cc703904
Changes
1
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45 additions
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17 deletions
+45
-17
fleurinput/types_wannier.f90
fleurinput/types_wannier.f90
+45
-17
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fleurinput/types_wannier.f90
View file @
c747d430
...
...
@@ -371,9 +371,14 @@ CONTAINS
CHARACTER
(
len
=
100
)::
xPathA
CHARACTER
(
len
=
255
)::
valueString
CHARACTER
(
len
=
30
)::
jobname
CHARACTER
(
len
=
30
)::
param
INTEGER
::
parampos
INTEGER
::
stat
INTEGER
::
numberNodes
,
i
,
n
,
numtokens
LOGICAL
,
ALLOCATABLE
::
wannAtomList
(:)
LOGICAL
::
l_param
REAL
::
version_real
xPathA
=
'/fleurInput/output/wannier'
numberNodes
=
xml
%
getNumberOfNodes
(
xPathA
)
...
...
@@ -424,6 +429,15 @@ CONTAINS
DO
i
=
1
,
numTokens
this
%
jobList
(
i
)
=
xml
%
popFirstStringToken
(
valueString
)
IF
(
this
%
jobList
(
i
)(
1
:
1
)
.EQ.
'!'
)
cycle
parampos
=
index
(
this
%
jobList
(
i
),
'='
)
if
(
parampos
.gt.
1
)
then
jobname
=
this
%
jobList
(
i
)(
1
:
parampos
-1
)
param
=
this
%
jobList
(
i
)(
parampos
+1
:)
l_param
=
.true.
else
jobname
=
this
%
jobList
(
i
)
l_param
=
.false.
endif
IF
(
this
%
jobList
(
i
)
.EQ.
'socmat'
)
THEN
this
%
l_socmat
=
.TRUE.
ELSEIF
(
this
%
jobList
(
i
)
.EQ.
'socmatvec'
)
THEN
...
...
@@ -499,8 +513,14 @@ CONTAINS
this
%
l_wann_plot
=
.TRUE.
ELSEIF
(
this
%
jobList
(
i
)
.EQ.
'bynumber'
)
THEN
this
%
l_bynumber
=
.TRUE.
ELSEIF
(
this
%
jobList
(
i
)
.EQ.
'matrixmmn'
)
THEN
this
%
l_matrixmmn
=
.TRUE.
ELSEIF
(
jobname
.EQ.
'matrixmmn'
)
THEN
this
%
l_matrixmmn
=
.TRUE.
if
(
l_param
)
then
read
(
param
,
*
,
iostat
=
stat
)
this
%
matrixmmnfmt
if
(
stat
/
=
0
)
then
CALL
juDFT_error
(
"problem with jobparam="
,
calledby
=
"wann_read_inp"
)
endif
endif
ELSEIF
(
this
%
jobList
(
i
)
.EQ.
'projmethod'
)
THEN
this
%
l_projmethod
=
.TRUE.
ELSEIF
(
this
%
jobList
(
i
)
.EQ.
'matrixamn'
)
THEN
...
...
@@ -561,20 +581,28 @@ CONTAINS
this
%
l_matrixuHu
=
.TRUE.
ELSEIF
(
this
%
jobList
(
i
)
.EQ.
'matrixuhu-dmi'
)
THEN
this
%
l_matrixuHu_dmi
=
.TRUE.
!Not done
! ELSEIF(this%jobList(i).EQ.'wan90version')THEN
! backspace(916)
! read(916,*,iostat=ios)task,version_real
! if (ios /= 0) CALL judft_error("error reading wan90version", calledby="wann_read_inp")
! if(abs(version_real-1.1).lt.1.e-9)THEN
! this%wan90version=1
! ELSEIF(abs(version_real-1.2).lt.1.e-9)THEN
! this%wan90version=2
! ELSEIF(abs(version_real-2.0).lt.1.e-9)THEN
! this%wan90version=3
! ELSE
! CALL judft_error ("chosen w90 version unknown", calledby="wann_read_inp")
! endif
ELSEIF
(
jobname
.EQ.
'wan90version'
)
THEN
if
(
l_param
)
then
read
(
param
,
*
,
iostat
=
stat
)
version_real
if
(
stat
/
=
0
)
then
write
(
*
,
*
)
"problem with jobparam="
,
param
CALL
juDFT_error
(
"problem with jobparam"
,
calledby
=
"wann_read_inp"
)
endif
else
CALL
juDFT_error
(
"parameter needed in wan90version"
,
calledby
=
"wann_read_inp"
)
endif
if
(
abs
(
version_real
-1.1
)
.lt.
1.e-9
)
THEN
this
%
wan90version
=
1
ELSEIF
(
abs
(
version_real
-1.2
)
.lt.
1.e-9
)
THEN
this
%
wan90version
=
2
ELSEIF
(
abs
(
version_real
-2.0
)
.lt.
1.e-9
)
THEN
this
%
wan90version
=
3
ELSE
CALL
judft_error
(
"chosen w90 version unknown"
,
calledby
=
"wann_read_inp"
)
endif
!Not done
! ELSEIF(this%jobList(i).EQ.'ikptstart')THEN
! this%l_ikptstart=.TRUE.
...
...
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