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fleur
fleur
Commits
f5e8a67b
Commit
f5e8a67b
authored
Dec 19, 2018
by
Matthias Redies
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add XC info to usage.json
parent
f76c451c
Changes
4
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4 changed files
with
50 additions
and
1 deletion
+50
-1
io/r_inpXML.F90
io/r_inpXML.F90
+36
-0
juDFT/usage_data.F90
juDFT/usage_data.F90
+1
-1
types/types_xcpot.F90
types/types_xcpot.F90
+6
-0
types/types_xcpot_inbuild.F90
types/types_xcpot_inbuild.F90
+7
-0
No files found.
io/r_inpXML.F90
View file @
f5e8a67b
...
...
@@ -2133,8 +2133,44 @@ input%preconditioning_param = evaluateFirstOnly(xmlGetAttributeValue('/fleurInpu
CALL
xcpot
%
init
(
jspins
,
id_x
,
id_c
)
END
SELECT
CALL
set_xcpot_usage
(
xcpot
)
END
SUBROUTINE
setXCParameters
SUBROUTINE
set_xcpot_usage
(
xcpot
)
use
m_judft_usage
USE
m_types
USE
m_types_xcpot_inbuild
USE
m_types_xcpot_libxc
implicit
none
class
(
t_xcpot
),
intent
(
in
)
::
xcpot
! give some information about XC functional to usage.json
! 1 -> LDA
! 2 -> GGA
! 3 -> MetaGGA
! 4 -> Hybrid functional
if
(
xcpot
%
is_lda
())
then
call
add_usage_data
(
"XC-treatment"
,
1
)
return
endif
if
(
xcpot
%
is_MetaGGA
())
then
call
add_usage_data
(
"XC-treatment"
,
3
)
return
endif
if
(
xcpot
%
is_GGA
())
then
call
add_usage_data
(
"XC-treatment"
,
2
)
return
endif
if
(
xcpot
%
is_hybrid
())
then
call
add_usage_data
(
"XC-treatment"
,
4
)
return
endif
END
SUBROUTINE
set_xcpot_usage
SUBROUTINE
getIntegerSequenceFromString
(
string
,
sequence
,
count
)
IMPLICIT
NONE
...
...
juDFT/usage_data.F90
View file @
f5e8a67b
...
...
@@ -32,8 +32,8 @@ CONTAINS
IMPLICIT
NONE
CHARACTER
(
len
=*
),
INTENT
(
IN
)::
key
INTEGER
,
intent
(
in
)
::
value
CHARACTER
(
len
=
20
)::
txt
WRITE
(
txt
,
*
)
VALUE
CALL
add_usage_data_s
(
key
,
txt
)
END
SUBROUTINE
add_usage_data_i
...
...
types/types_xcpot.F90
View file @
f5e8a67b
...
...
@@ -19,6 +19,7 @@ MODULE m_types_xcpot
TYPE
,
ABSTRACT
::
t_xcpot
REAL
::
gmaxxc
CONTAINS
PROCEDURE
::
is_lda
=>
xcpot_is_lda
PROCEDURE
::
is_gga
=>
xcpot_is_gga
PROCEDURE
::
is_MetaGGA
=>
xcpot_is_MetaGGA
PROCEDURE
::
needs_grad
=>
xcpot_needs_grad
...
...
@@ -47,6 +48,11 @@ MODULE m_types_xcpot
END
TYPE
t_gradients
CONTAINS
LOGICAL
FUNCTION
xcpot_is_lda
(
xcpot
)
IMPLICIT
NONE
CLASS
(
t_xcpot
),
INTENT
(
IN
)::
xcpot
xcpot_is_lda
=
.false.
END
FUNCTION
xcpot_is_lda
LOGICAL
FUNCTION
xcpot_is_gga
(
xcpot
)
IMPLICIT
NONE
...
...
types/types_xcpot_inbuild.F90
View file @
f5e8a67b
...
...
@@ -43,6 +43,7 @@ MODULE m_types_xcpot_inbuild
CONTAINS
!overloading t_xcpot:
PROCEDURE
::
is_lda
=>
xcpot_is_lda
PROCEDURE
::
is_gga
=>
xcpot_is_gga
PROCEDURE
::
is_hybrid
=>
xcpot_is_hybrid
PROCEDURE
::
get_exchange_weight
=>
xcpot_get_exchange_weight
...
...
@@ -105,6 +106,12 @@ CONTAINS
xcpot
%
DATA
%
exchange_weight
=
xcpot
%
get_exchange_weight
()
END
SUBROUTINE
xcpot_init
LOGICAL
FUNCTION
xcpot_is_lda
(
xcpot
)
IMPLICIT
NONE
CLASS
(
t_xcpot_inbuild
),
INTENT
(
IN
)::
xcpot
xcpot_is_lda
=
(
.not.
xcpot
%
is_gga
())
.and.
(
.not.
xcpot
%
is_hybrid
())
END
FUNCTION
xcpot_is_lda
LOGICAL
FUNCTION
xcpot_is_gga
(
xcpot
)
IMPLICIT
NONE
...
...
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