Skip to content
GitLab
Projects
Groups
Snippets
Help
Loading...
Help
Help
Support
Community forum
Keyboard shortcuts
?
Submit feedback
Contribute to GitLab
Sign in
Toggle navigation
fleur
Project overview
Project overview
Details
Activity
Releases
Repository
Repository
Files
Commits
Branches
Tags
Contributors
Graph
Compare
Issues
51
Issues
51
List
Boards
Labels
Service Desk
Milestones
Operations
Operations
Incidents
Packages & Registries
Packages & Registries
Container Registry
Analytics
Analytics
Repository
Value Stream
Wiki
Wiki
Members
Members
Collapse sidebar
Close sidebar
Activity
Graph
Create a new issue
Commits
Issue Boards
Open sidebar
fleur
fleur
Commits
73771b87
Commit
73771b87
authored
Aug 09, 2018
by
Daniel Wortmann
Browse files
Options
Browse Files
Download
Plain Diff
Merge branch 'develop' of iffgit.fz-juelich.de:fleur/fleur into develop
parents
174bc761
1726f97f
Changes
3
Hide whitespace changes
Inline
Side-by-side
Showing
3 changed files
with
17 additions
and
1 deletion
+17
-1
types/types_xcpot.F90
types/types_xcpot.F90
+7
-0
types/types_xcpot_libxc.F90
types/types_xcpot_libxc.F90
+9
-0
vgen/vis_xc.F90
vgen/vis_xc.F90
+1
-1
No files found.
types/types_xcpot.F90
View file @
73771b87
...
...
@@ -20,6 +20,7 @@ MODULE m_types_xcpot
REAL
::
gmaxxc
CONTAINS
PROCEDURE
::
is_gga
=>
xcpot_is_gga
procedure
::
is_MetaGGA
=>
xcpot_is_MetaGGA
PROCEDURE
::
is_hybrid
=>
xcpot_is_hybrid
PROCEDURE
::
get_exchange_weight
=>
xcpot_get_exchange_weight
PROCEDURE
::
get_vxc
=>
xcpot_get_vxc
...
...
@@ -52,6 +53,12 @@ CONTAINS
xcpot_is_gga
=
.false.
END
FUNCTION
xcpot_is_gga
LOGICAL
FUNCTION
xcpot_is_MetaGGA
(
xcpot
)
IMPLICIT
NONE
CLASS
(
t_xcpot
),
INTENT
(
IN
)::
xcpot
xcpot_is_MetaGGA
=
.false.
END
FUNCTION
xcpot_is_MetaGGA
LOGICAL
FUNCTION
xcpot_is_hybrid
(
xcpot
)
IMPLICIT
NONE
CLASS
(
t_xcpot
),
INTENT
(
IN
)::
xcpot
...
...
types/types_xcpot_libxc.F90
View file @
73771b87
...
...
@@ -22,6 +22,7 @@ MODULE m_types_xcpot_libxc
INTEGER
::
func_id_c
,
func_id_x
,
jspins
CONTAINS
PROCEDURE
::
is_gga
=>
xcpot_is_gga
PROCEDURE
::
is_MetaGGA
=>
xcpot_is_MetaGGA
PROCEDURE
::
is_hybrid
=>
xcpot_is_hybrid
PROCEDURE
::
get_exchange_weight
=>
xcpot_get_exchange_weight
PROCEDURE
::
get_vxc
=>
xcpot_get_vxc
...
...
@@ -84,6 +85,14 @@ CONTAINS
#endif
END
FUNCTION
xcpot_is_gga
LOGICAL
FUNCTION
xcpot_is_MetaGGA
(
xcpot
)
IMPLICIT
NONE
CLASS
(
t_xcpot_libxc
),
INTENT
(
IN
)::
xcpot
#ifdef CPP_LIBXC
xcpot_is_MetaGGA
=
ANY
((/
XC_FAMILY_MGGA
,
XC_FAMILY_HYB_MGGA
/)
==
xc_f03_func_info_get_family
(
xcpot
%
xc_info_x
))
#endif
END
FUNCTION
xcpot_is_MetaGGA
LOGICAL
FUNCTION
xcpot_is_hybrid
(
xcpot
)
IMPLICIT
NONE
CLASS
(
t_xcpot_libxc
),
INTENT
(
IN
)::
xcpot
...
...
vgen/vis_xc.F90
View file @
73771b87
...
...
@@ -31,7 +31,7 @@ CONTAINS
! ******************************************************************
USE
m_pw_tofrom_grid
USE
m_types
USE
m_types_xcpot_libxc
USE
m_types_xcpot_libxc
USE
m_libxc_postprocess_gga
IMPLICIT
NONE
...
...
Write
Preview
Markdown
is supported
0%
Try again
or
attach a new file
.
Attach a file
Cancel
You are about to add
0
people
to the discussion. Proceed with caution.
Finish editing this message first!
Cancel
Please
register
or
sign in
to comment