Commit 3d9516ed authored by Gregor Michalicek's avatar Gregor Michalicek

Added some minor RDMFT preparations in main/fleur_init.F90

parent 6c72d6c8
......@@ -438,11 +438,11 @@
! Initializations for Wannier functions (end)
IF ( xcpot%is_hybrid() ) THEN
IF (input%film .OR. oneD%odi%d1)&
& CALL juDFT_error("2D film and 1D calculations not implemented"&
& //"for HF/EXX/PBE0/HSE", calledby ="fleur",&
& hint="Use a supercell or a different functional")
IF (xcpot%is_hybrid().OR.input%l_rdmft) THEN
IF (input%film.OR.oneD%odi%d1) THEN
CALL juDFT_error("2D film and 1D calculations not implemented for HF/EXX/PBE0/HSE", &
calledby ="fleur", hint="Use a supercell or a different functional")
END IF
! IF( ANY( atoms%l_geo ) )&
! & CALL juDFT_error("Forces not implemented for HF/PBE0/HSE ",&
......@@ -450,11 +450,9 @@
!calculate whole Brilloun zone
!CALL gen_bz(kpts,sym)
CALL gen_map(&
& atoms,sym,oneD,hybrid)
!
CALL gen_map(atoms,sym,oneD,hybrid)
! calculate d_wgn
!
ALLOCATE (hybrid%d_wgn2(-atoms%lmaxd:atoms%lmaxd,-atoms%lmaxd:atoms%lmaxd,0:atoms%lmaxd,sym%nsym))
CALL d_wigner(sym%nop,sym%mrot,cell%bmat,atoms%lmaxd,hybrid%d_wgn2(:,:,1:,:sym%nop))
hybrid%d_wgn2(:,:,0,:) = 1
......@@ -496,7 +494,11 @@
END IF
END IF
ALLOCATE(hybrid%map(0,0),hybrid%tvec(0,0,0),hybrid%d_wgn2(0,0,0,0))
hybrid%l_calhf = .FALSE.
hybrid%l_calhf = .FALSE.
END IF
IF(input%l_rdmft) THEN
hybrid%l_calhf = .FALSE.
END IF
IF (mpi%irank.EQ.0) THEN
......
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