Commit 50469b62 authored by Daniel Wortmann's avatar Daniel Wortmann

Merge branch 'xc-pot-refactor' of iffgit.fz-juelich.de:fleur/fleur into xc-pot-refactor

parents b3153842 ef9eb1a0
......@@ -198,7 +198,6 @@ CONTAINS
ENDIF
ELSE ! pbe or similar
CALL vxcepbe(xcpot%DATA,jspins,ngrid,ngrid,rh, grad%agrt,grad%agru,grad%agrd,grad%g2ru,grad%g2rd,grad%gggrt,grad%gggru,grad%gggrd, vx,vxc)
PRINT *,"xc:",vxc(2,:)/2,rh(2,:),grad%agrt(2)
ENDIF
ELSE !LDA potentials
IF (xcpot%is_name("x-a")) THEN ! X-alpha method
......@@ -307,7 +306,6 @@ CONTAINS
ENDIF
!c-----> hartree units
exc= hrtr_half*exc
PRINT *,"EX:",rh(2,:),sqrt(grad%agrt(2)),exc(2)
END SUBROUTINE xcpot_get_exc
......
......@@ -60,10 +60,6 @@ CONTAINS
ELSE
WRITE(*,*) "No Correlation functional"
END IF
PRINT *, "TODO: some info and output on libxc functionals"
#else
CALL judft_error("You specified a libxc-exchange correlation potential but FLEUR is not linked against libxc",hint="Please recompile FLEUR with libxc support")
......@@ -167,7 +163,6 @@ CONTAINS
exc=exc+excc
END IF
ENDIF
PRINT *,"EX:",rh(2,:),grad%sigma(:,2),exc(2)
#endif
END SUBROUTINE xcpot_get_exc
......@@ -180,6 +175,7 @@ CONTAINS
END SUBROUTINE xcpot_alloc_gradients
#ifdef CPP_LIBXC
SUBROUTINE priv_write_info(xc_info)
IMPLICIT NONE
TYPE(xc_f03_func_info_t),INTENT(IN) :: xc_info
......@@ -221,5 +217,6 @@ CONTAINS
WRITE(*, '(a,i1,2a)') '[', i+1, '] ', TRIM(xc_f03_func_reference_get_ref(xc_f03_func_info_get_references(xc_info, i)))
END DO
END SUBROUTINE priv_write_info
#endif
END MODULE m_types_xcpot_libxc
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