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fleur
fleur
Commits
c1f3fe68
Commit
c1f3fe68
authored
May 21, 2019
by
Matthias Redies
1
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check for libxc errors
parent
ffdd0893
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18 additions
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8 deletions
+18
-8
types/types_xcpot_libxc.F90
types/types_xcpot_libxc.F90
+18
-8
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types/types_xcpot_libxc.F90
View file @
c1f3fe68
...
...
@@ -63,6 +63,7 @@ CONTAINS
INTEGER
,
INTENT
(
IN
)
::
vxc_id_x
,
vxc_id_c
! potential functional
INTEGER
,
INTENT
(
IN
)
::
exc_id_x
,
exc_id_c
! energy functionals
LOGICAL
::
same_functionals
! are vxc and exc equal
INTEGER
::
errors
(
4
)
#ifdef CPP_LIBXC
INTEGER
::
err
...
...
@@ -84,23 +85,32 @@ CONTAINS
IF
(
jspins
==
1
)
THEN
! potential functionals
CALL
xc_f03_func_init
(
xcpot
%
vxc_func_x
,
xcpot
%
func_vxc_id_x
,
XC_UNPOLARIZED
)
IF
(
xcpot
%
func_vxc_id_c
>
0
)
CALL
xc_f03_func_init
(
xcpot
%
vxc_func_c
,
xcpot
%
func_vxc_id_c
,
XC_UNPOLARIZED
)
CALL
xc_f03_func_init
(
xcpot
%
vxc_func_x
,
xcpot
%
func_vxc_id_x
,
XC_UNPOLARIZED
,
err
=
errors
(
1
))
IF
(
xcpot
%
func_vxc_id_c
>
0
)
CALL
xc_f03_func_init
(
xcpot
%
vxc_func_c
,
xcpot
%
func_vxc_id_c
,
&
XC_UNPOLARIZED
,
err
=
errors
(
2
))
! energy functionals
CALL
xc_f03_func_init
(
xcpot
%
exc_func_x
,
xcpot
%
func_exc_id_x
,
XC_UNPOLARIZED
)
IF
(
xcpot
%
func_exc_id_c
>
0
)
CALL
xc_f03_func_init
(
xcpot
%
exc_func_c
,
xcpot
%
func_exc_id_c
,
XC_UNPOLARIZED
)
CALL
xc_f03_func_init
(
xcpot
%
exc_func_x
,
xcpot
%
func_exc_id_x
,
XC_UNPOLARIZED
,
err
=
errors
(
3
))
IF
(
xcpot
%
func_exc_id_c
>
0
)
CALL
xc_f03_func_init
(
xcpot
%
exc_func_c
,
xcpot
%
func_exc_id_c
,
&
XC_UNPOLARIZED
,
err
=
errors
(
4
))
ELSE
! potential functionals
CALL
xc_f03_func_init
(
xcpot
%
vxc_func_x
,
xcpot
%
func_vxc_id_x
,
XC_POLARIZED
)
IF
(
xcpot
%
func_vxc_id_c
>
0
)
CALL
xc_f03_func_init
(
xcpot
%
vxc_func_c
,
xcpot
%
func_vxc_id_c
,
XC_POLARIZED
)
CALL
xc_f03_func_init
(
xcpot
%
vxc_func_x
,
xcpot
%
func_vxc_id_x
,
XC_POLARIZED
,
err
=
errors
(
1
))
IF
(
xcpot
%
func_vxc_id_c
>
0
)
CALL
xc_f03_func_init
(
xcpot
%
vxc_func_c
,
xcpot
%
func_vxc_id_c
,
&
XC_POLARIZED
,
err
=
errors
(
2
))
!energy functionals
CALL
xc_f03_func_init
(
xcpot
%
exc_func_x
,
xcpot
%
func_exc_id_x
,
XC_POLARIZED
)
IF
(
xcpot
%
func_exc_id_c
>
0
)
CALL
xc_f03_func_init
(
xcpot
%
exc_func_c
,
xcpot
%
func_exc_id_c
,
XC_POLARIZED
)
CALL
xc_f03_func_init
(
xcpot
%
exc_func_x
,
xcpot
%
func_exc_id_x
,
XC_POLARIZED
,
err
=
errors
(
3
))
IF
(
xcpot
%
func_exc_id_c
>
0
)
CALL
xc_f03_func_init
(
xcpot
%
exc_func_c
,
xcpot
%
func_exc_id_c
,
&
XC_POLARIZED
,
err
=
errors
(
4
))
END
IF
IF
(
errors
(
1
)
/
=
0
)
call
juDFT_error
(
"Exchange potential functional not in LibXC"
)
IF
(
errors
(
2
)
/
=
0
)
call
juDFT_error
(
"Correlation potential functional not in LibXC"
)
IF
(
errors
(
3
)
/
=
0
)
call
juDFT_error
(
"Exchange energy functional not in LibXC"
)
IF
(
errors
(
4
)
/
=
0
)
call
juDFT_error
(
"Correlation energy functional not in LibXC"
)
!check if any potental is a MetaGGA
IF
(
ANY
([
XC_FAMILY_MGGA
,
XC_FAMILY_HYB_MGGA
]
==
xc_get_family
(
xcpot
%
vxc_func_x
)))
THEN
call
juDFT_error
(
"vxc_x: MetaGGA is not implemented for potentials"
)
...
...
Matthias Redies
@redies
mentioned in issue
#261 (closed)
·
May 21, 2019
mentioned in issue
#261 (closed)
mentioned in issue #261
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