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fleur
fleur
Commits
bdae1cdf
Commit
bdae1cdf
authored
May 24, 2016
by
Gregor Michalicek
1
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Implemented sorting of LOs according to l quantum number in r_inpXML.F90
parent
b9e3749b
Changes
1
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20 additions
and
8 deletions
+20
-8
io/r_inpXML.F90
io/r_inpXML.F90
+20
-8
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io/r_inpXML.F90
View file @
bdae1cdf
...
...
@@ -40,6 +40,7 @@ SUBROUTINE r_inpXML(&
USE
m_efield
USE
m_writegw
USE
m_apwsdim
USE
m_sort
USE
m_enpara
,
ONLY
:
r_enpara
IMPLICIT
NONE
...
...
@@ -141,12 +142,13 @@ SUBROUTINE r_inpXML(&
CHARACTER
(
len
=
12
)
::
relcor
INTEGER
,
ALLOCATABLE
::
lNumbers
(:),
nNumbers
(:),
speciesLLO
(:)
INTEGER
,
ALLOCATABLE
::
loOrderList
(:)
CHARACTER
(
LEN
=
50
),
ALLOCATABLE
::
speciesNames
(:)
INTEGER
,
ALLOCATABLE
::
speciesNLO
(:)
INTEGER
,
ALLOCATABLE
::
multtab
(:,:),
invOps
(:),
optype
(:)
INTEGER
,
ALLOCATABLE
::
lmx1
(:),
nq1
(:),
nlhtp1
(:)
INTEGER
,
ALLOCATABLE
::
speciesLOEDeriv
(:)
REAL
,
ALLOCATABLE
::
speciesLOeParams
(:)
REAL
,
ALLOCATABLE
::
speciesLOeParams
(:)
,
speciesLLOReal
(:)
REAL
,
ALLOCATABLE
::
xmlCoreOccs
(:,:,:)
LOGICAL
,
ALLOCATABLE
::
xmlCoreStates
(:,:)
LOGICAL
,
ALLOCATABLE
::
xmlPrintCoreStates
(:,:)
...
...
@@ -1398,6 +1400,15 @@ SUBROUTINE r_inpXML(&
DEALLOCATE
(
lNumbers
,
nNumbers
)
END
DO
! sort LOs according to l quantum number
ALLOCATE
(
loOrderList
(
speciesNLO
(
iSpecies
)),
speciesLLOReal
(
speciesNLO
(
iSpecies
)))
DO
iLLO
=
1
,
speciesNLO
(
iSpecies
)
speciesLLOReal
(
iLLO
)
=
speciesLLO
(
iLLO
)
END
DO
CALL
sort
(
speciesNLO
(
iSpecies
),
speciesLLOReal
,
loOrderList
)
DEALLOCATE
(
speciesLLOReal
)
! apply species parameters to atom groups
DO
iType
=
1
,
atoms
%
ntype
...
...
@@ -1421,11 +1432,11 @@ SUBROUTINE r_inpXML(&
WRITE
(
*
,
*
)
'setcor still has to be adapted!!!'
END
IF
DO
iLLO
=
1
,
speciesNLO
(
iSpecies
)
atoms
%
llo
(
iLLO
,
iType
)
=
speciesLLO
(
iLLO
)
atoms
%
ulo_der
(
iLLO
,
iType
)
=
speciesLOEDeriv
(
iLLO
)
atoms
%
llo
(
iLLO
,
iType
)
=
speciesLLO
(
loOrderList
(
iLLO
)
)
atoms
%
ulo_der
(
iLLO
,
iType
)
=
speciesLOEDeriv
(
loOrderList
(
iLLO
)
)
atoms
%
llod
=
max
(
abs
(
atoms
%
llo
(
iLLO
,
iType
)),
atoms
%
llod
)
DO
jsp
=
1
,
input
%
jspins
enpara
%
ello0
(
iLLO
,
iType
,
jsp
)
=
speciesLOeParams
(
iLLO
)
enpara
%
ello0
(
iLLO
,
iType
,
jsp
)
=
speciesLOeParams
(
loOrderList
(
iLLO
)
)
END
DO
END
DO
! Energy parameters
...
...
@@ -1439,6 +1450,7 @@ SUBROUTINE r_inpXML(&
END
DO
END
IF
END
DO
DEALLOCATE
(
loOrderList
)
DEALLOCATE
(
speciesLLO
,
speciesLOeParams
,
speciesLOEDeriv
)
END
DO
...
...
@@ -1669,14 +1681,14 @@ SUBROUTINE r_inpXML(&
END
IF
#endif
IF
(
input
%
secvar
)
THEN
CALL
juDFT_error
(
"LO + sevcar not implemented"
,
calledby
=
"
inped
"
)
CALL
juDFT_error
(
"LO + sevcar not implemented"
,
calledby
=
"
r_inpXML
"
)
END
IF
IF
(
input
%
isec1
<
input
%
itmax
)
THEN
CALL
juDFT_error
(
"LO + Wu not implemented"
,
calledby
=
"
inped
"
)
CALL
juDFT_error
(
"LO + Wu not implemented"
,
calledby
=
"
r_inpXML
"
)
END
IF
IF
(
atoms
%
nlo
(
iType
)
.GT.
atoms
%
nlod
)
THEN
WRITE
(
6
,
*
)
'nlo(n) ='
,
atoms
%
nlo
(
iType
),
' > nlod ='
,
atoms
%
nlod
CALL
juDFT_error
(
"nlo(n)>nlod"
,
calledby
=
"
inped
"
)
CALL
juDFT_error
(
"nlo(n)>nlod"
,
calledby
=
"
r_inpXML
"
)
END
IF
DO
j
=
1
,
atoms
%
nlo
(
iType
)
#ifndef CPP_APW
...
...
@@ -1687,7 +1699,7 @@ SUBROUTINE r_inpXML(&
#endif
IF
(
(
atoms
%
llo
(
j
,
iType
)
.GT.
atoms
%
llod
)
.OR.
(
mod
(
-
atoms
%
llod
,
10
)
-1
)
.GT.
atoms
%
llod
)
THEN
WRITE
(
6
,
*
)
'llo(j,n) ='
,
atoms
%
llo
(
j
,
iType
),
' > llod ='
,
atoms
%
llod
CALL
juDFT_error
(
"llo(j,n)>llod"
,
calledby
=
"
inped
"
)
CALL
juDFT_error
(
"llo(j,n)>llod"
,
calledby
=
"
r_inpXML
"
)
END
IF
END
DO
...
...
Gregor Michalicek
@micha
mentioned in issue
#15 (closed)
·
May 24, 2016
mentioned in issue
#15 (closed)
mentioned in issue #15
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