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Henning Janssen
fleur
Commits
33f8a119
Commit
33f8a119
authored
Apr 08, 2022
by
Gregor Michalicek
Browse files
Add missing output in alternative fertri and fertetra code paths
parent
dd3ce146
Changes
2
Hide whitespace changes
Inline
Side-by-side
fermi/fertetra.f90
View file @
33f8a119
...
...
@@ -4,6 +4,7 @@ MODULE m_fertetra
USE
m_constants
USE
m_juDFT
USE
m_tetrahedronInit
USE
m_xmlOutput
IMPLICIT
NONE
...
...
@@ -24,6 +25,7 @@ MODULE m_fertetra
INTEGER
::
jspin
,
jspins
,
ikpt
,
it
,
iBand
REAL
::
dlow
,
dup
,
dfermi
,
s1
,
s
,
chmom
,
seigvTemp
REAL
::
lowBound
,
upperBound
,
weightSum
CHARACTER
(
LEN
=
20
)
::
attributes
(
2
)
jspins
=
MERGE
(
1
,
input
%
jspins
,
noco
%
l_noco
)
...
...
@@ -143,7 +145,11 @@ MODULE m_fertetra
END
IF
IF
(
mpi
%
irank
==
0
)
THEN
WRITE
(
oUnit
,
FMT
=
9300
)
seigvTemp
,
s1
,
chmom
attributes
=
''
WRITE
(
attributes
(
1
),
'(f20.10)'
)
seigvTemp
WRITE
(
attributes
(
2
),
'(a)'
)
'Htr'
CALL
writeXMLElement
(
'sumValenceSingleParticleEnergies'
,(/
'value'
,
'units'
/),
attributes
)
WRITE
(
oUnit
,
FMT
=
9300
)
seigvTemp
,
s1
,
chmom
END
IF
9300
FORMAT
(
/
,
10x
,
'sum of valence eigenvalues='
,
f20.10
,
5x
,
&
'sum of weights='
,
f10.6
,
/
,
10x
,
'moment='
,
f12.6
)
...
...
fermi/fertri.f90
View file @
33f8a119
...
...
@@ -14,6 +14,7 @@ MODULE m_fertri
USE
m_dosef
USE
m_dosint
USE
m_doswt
USE
m_xmlOutput
IMPLICIT
NONE
...
...
@@ -37,6 +38,7 @@ MODULE m_fertri
REAL
::
lb
,
ub
,
e_set
,
seigvTemp
INTEGER
::
i
,
ic
,
j
,
jsp
,
k
,
neig
INTEGER
::
nemax
(
2
)
CHARACTER
(
LEN
=
20
)
::
attributes
(
2
)
REAL
,
PARAMETER
::
de
=
5.0e-3
!Step for initial search
IF
(
irank
==
0
)
THEN
...
...
@@ -180,6 +182,10 @@ MODULE m_fertri
END
IF
IF
(
irank
==
0
)
THEN
attributes
=
''
WRITE
(
attributes
(
1
),
'(f20.10)'
)
seigvTemp
WRITE
(
attributes
(
2
),
'(a)'
)
'Htr'
CALL
writeXMLElement
(
'sumValenceSingleParticleEnergies'
,(/
'value'
,
'units'
/),
attributes
)
WRITE
(
oUnit
,
FMT
=
8040
)
seigvTemp
,
s1
,
chmom
8040
FORMAT
(
/
,
10x
,
'sum of valence eigenvalues='
,
f20.10
,
5x
,
&
'sum of weights='
,
f10.6
,
/
,
10x
,
'moment='
,
f12.6
)
...
...
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