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fleur
fleur
Commits
304a1f9d
Commit
304a1f9d
authored
Sep 26, 2018
by
Matthias Redies
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MetaGGA only for exc sofar
parent
d192b448
Changes
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7 additions
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9 deletions
+7
-9
types/types_xcpot_libxc.F90
types/types_xcpot_libxc.F90
+7
-9
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types/types_xcpot_libxc.F90
View file @
304a1f9d
...
...
@@ -29,7 +29,7 @@ MODULE m_types_xcpot_libxc
CONTAINS
PROCEDURE
::
vxc_is_gga
=>
xcpot_vxc_is_gga
PROCEDURE
::
exc_is_gga
=>
xcpot_exc_is_gga
PROCEDURE
::
is_MetaGGA
=>
xcpot
_is_MetaGGA
PROCEDURE
::
exc_is_MetaGGA
=>
xcpot_exc
_is_MetaGGA
PROCEDURE
::
is_hybrid
=>
xcpot_is_hybrid
PROCEDURE
::
get_exchange_weight
=>
xcpot_get_exchange_weight
PROCEDURE
::
get_vxc
=>
xcpot_get_vxc
...
...
@@ -119,8 +119,7 @@ CONTAINS
TYPE
(
xc_f03_func_info_t
)
::
xc_info
xc_info
=
xc_f03_func_get_info
(
xcpot
%
vxc_func_x
)
xcpot_vxc_is_gga
=
ANY
([
XC_FAMILY_GGA
,
XC_FAMILY_HYB_GGA
]
==
xc_f03_func_info_get_family
(
xc_info
))
&
.or.
xcpot
%
is_MetaGGA
()
xcpot_vxc_is_gga
=
ANY
([
XC_FAMILY_GGA
,
XC_FAMILY_HYB_GGA
]
==
xc_f03_func_info_get_family
(
xc_info
))
#else
xcpot_vxc_is_gga
=
.false.
#endif
...
...
@@ -133,25 +132,24 @@ CONTAINS
TYPE
(
xc_f03_func_info_t
)
::
xc_info
xc_info
=
xc_f03_func_get_info
(
xcpot
%
vxc_func_x
)
xcpot_exc_is_gga
=
ANY
([
XC_FAMILY_GGA
,
XC_FAMILY_HYB_GGA
]
==
xc_f03_func_info_get_family
(
xc_info
))
&
.or.
xcpot
%
is_MetaGGA
()
xcpot_exc_is_gga
=
ANY
([
XC_FAMILY_GGA
,
XC_FAMILY_HYB_GGA
]
==
xc_f03_func_info_get_family
(
xc_info
))
#else
xcpot_exc_is_gga
=
.false.
#endif
END
FUNCTION
xcpot_exc_is_gga
LOGICAL
FUNCTION
xcpot_is_MetaGGA
(
xcpot
)
LOGICAL
FUNCTION
xcpot_
exc_
is_MetaGGA
(
xcpot
)
IMPLICIT
NONE
CLASS
(
t_xcpot_libxc
),
INTENT
(
IN
)::
xcpot
#ifdef CPP_LIBXC
TYPE
(
xc_f03_func_info_t
)
::
xc_info
xc_info
=
xc_f03_func_get_info
(
xcpot
%
exc_func_x
)
xcpot_is_MetaGGA
=
ANY
([
XC_FAMILY_MGGA
,
XC_FAMILY_HYB_MGGA
]
==
xc_f03_func_info_get_family
(
xc_info
))
xcpot_
exc_
is_MetaGGA
=
ANY
([
XC_FAMILY_MGGA
,
XC_FAMILY_HYB_MGGA
]
==
xc_f03_func_info_get_family
(
xc_info
))
#else
xcpot_is_MetaGGA
=
.False.
xcpot_
exc_
is_MetaGGA
=
.False.
#endif
END
FUNCTION
xcpot_is_MetaGGA
END
FUNCTION
xcpot_
exc_
is_MetaGGA
LOGICAL
FUNCTION
xcpot_is_hybrid
(
xcpot
)
IMPLICIT
NONE
...
...
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