Commit 73771b87 authored by Daniel Wortmann's avatar Daniel Wortmann

Merge branch 'develop' of iffgit.fz-juelich.de:fleur/fleur into develop

parents 174bc761 1726f97f
...@@ -20,6 +20,7 @@ MODULE m_types_xcpot ...@@ -20,6 +20,7 @@ MODULE m_types_xcpot
REAL :: gmaxxc REAL :: gmaxxc
CONTAINS CONTAINS
PROCEDURE :: is_gga=>xcpot_is_gga PROCEDURE :: is_gga=>xcpot_is_gga
procedure :: is_MetaGGA=>xcpot_is_MetaGGA
PROCEDURE :: is_hybrid=>xcpot_is_hybrid PROCEDURE :: is_hybrid=>xcpot_is_hybrid
PROCEDURE :: get_exchange_weight=>xcpot_get_exchange_weight PROCEDURE :: get_exchange_weight=>xcpot_get_exchange_weight
PROCEDURE :: get_vxc=>xcpot_get_vxc PROCEDURE :: get_vxc=>xcpot_get_vxc
...@@ -52,6 +53,12 @@ CONTAINS ...@@ -52,6 +53,12 @@ CONTAINS
xcpot_is_gga=.false. xcpot_is_gga=.false.
END FUNCTION xcpot_is_gga 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) LOGICAL FUNCTION xcpot_is_hybrid(xcpot)
IMPLICIT NONE IMPLICIT NONE
CLASS(t_xcpot),INTENT(IN):: xcpot CLASS(t_xcpot),INTENT(IN):: xcpot
......
...@@ -22,6 +22,7 @@ MODULE m_types_xcpot_libxc ...@@ -22,6 +22,7 @@ MODULE m_types_xcpot_libxc
INTEGER :: func_id_c,func_id_x,jspins INTEGER :: func_id_c,func_id_x,jspins
CONTAINS CONTAINS
PROCEDURE :: is_gga=>xcpot_is_gga PROCEDURE :: is_gga=>xcpot_is_gga
PROCEDURE :: is_MetaGGA=>xcpot_is_MetaGGA
PROCEDURE :: is_hybrid=>xcpot_is_hybrid PROCEDURE :: is_hybrid=>xcpot_is_hybrid
PROCEDURE :: get_exchange_weight=>xcpot_get_exchange_weight PROCEDURE :: get_exchange_weight=>xcpot_get_exchange_weight
PROCEDURE :: get_vxc=>xcpot_get_vxc PROCEDURE :: get_vxc=>xcpot_get_vxc
...@@ -84,6 +85,14 @@ CONTAINS ...@@ -84,6 +85,14 @@ CONTAINS
#endif #endif
END FUNCTION xcpot_is_gga 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) LOGICAL FUNCTION xcpot_is_hybrid(xcpot)
IMPLICIT NONE IMPLICIT NONE
CLASS(t_xcpot_libxc),INTENT(IN):: xcpot CLASS(t_xcpot_libxc),INTENT(IN):: xcpot
......
...@@ -31,7 +31,7 @@ CONTAINS ...@@ -31,7 +31,7 @@ CONTAINS
! ****************************************************************** ! ******************************************************************
USE m_pw_tofrom_grid USE m_pw_tofrom_grid
USE m_types USE m_types
USE m_types_xcpot_libxc USE m_types_xcpot_libxc
USE m_libxc_postprocess_gga USE m_libxc_postprocess_gga
IMPLICIT NONE IMPLICIT NONE
......
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