Commit 6b2d091c authored by Daniel Wortmann's avatar Daniel Wortmann

Merge branch 'develop' of fleur-git:fleur into develop

parents 81e84c06 f21edce0
......@@ -25,9 +25,9 @@ CONTAINS
TYPE(t_atoms),INTENT(IN) :: atoms
! ..
! .. Scalar Arguments ..
INTEGER, INTENT (IN) :: nobd
INTEGER, INTENT (IN) :: ne
INTEGER, INTENT (IN) :: jspin
INTEGER, INTENT (IN) :: nobd
INTEGER, INTENT (IN) :: ne
INTEGER, INTENT (IN) :: jspin
! ..
! .. Array Arguments ..
INTEGER, INTENT (IN) :: kveclo(atoms%nlotot)
......@@ -140,7 +140,7 @@ CONTAINS
!$ acof_inv(:,:) = cmplx(0.0,0.0)
!$ bcof_inv(:,:) = cmplx(0.0,0.0)
!$ ENDIF
#endif
#endif
!!!!
......@@ -186,7 +186,7 @@ CONTAINS
fk(2) = bkpt(2) + lapw%k2(k,jspin) + qss2
fk(3) = bkpt(3) + lapw%k3(k,jspin) + qss3
ENDIF ! (noco%l_ss)
s=dot_product(fk,matmul(fk,cell%bbmat))
s= dot_product(fk,matmul(cell%bbmat,fk))
s = sqrt(s)
r1 = atoms%rmt(n)*s
CALL sphbes(atoms%lmax(n),r1,fj)
......@@ -223,7 +223,7 @@ CONTAINS
END IF
ENDDO
ENDDO
fkp=matmul(cell%bmat,fkr)
fkp=matmul(fkr,cell%bmat)
! ----> generate spherical harmonics
CALL ylm4(atoms%lmax(n),fkp,ylm)
! ----> loop over l
......@@ -288,12 +288,12 @@ CONTAINS
!$ acof(:,:,jatom) = acof(:,:,jatom) + acof_inv(:,:)
!$ bcof(:,:,jatom) = bcof(:,:,jatom) + bcof_inv(:,:)
!$ ENDIF
#endif
#endif
!$OMP END CRITICAL
!$ DEALLOCATE(acof_loc,bcof_loc)
#if ( defined(CPP_SOC) && defined(CPP_INVERSION) )
!$ DEALLOCATE(acof_inv,bcof_inv)
#endif
#endif
DEALLOCATE(work)
!$OMP END PARALLEL
ENDIF ! invsatom == ( 0 v 1 )
......@@ -305,14 +305,14 @@ CONTAINS
!
! -p,n (l+m) p,n *
! Usually, we exploit that A = (-1) (A ) if p and -p are the positions
! l,m l,-m
! l,m l,-m
! of two atoms related by inversion symmetry and the coefficients are considered to
! be in the local frame of the representative atom. This is possible, if z is real.
! After SOC, however, the eigenvectors z are complex and this is no longer possible
! so the z has to enter, not z*. This is done within the k-loop.
! -p,n m p,n *
! When called from hsohelp, we need A = (-1) (A ) because we don't have to
! l,m l,-m l
! l,m l,-m l
! rotate, but in the sums in hsoham only products A* A enter and the (-1) cancels.
! lm lm
#else
......
......@@ -36,7 +36,8 @@ global/constants.f inpgen/element.f inpgen/atom_input.f inpgen/crystal.f inpgen/
inpgen/atom_sym.f inpgen/generator.f inpgen/read_record.f inpgen/soc_or_ssdw.f inpgen/symproperties.f
inpgen/bravais_symm.f inpgen/set_atom_core.f inpgen/spg_gen.f global/triang.f
inpgen/closure.f inpgen/lapw_input.f inpgen/struct_input.f inpgen/write_struct.f
global/hybridmix.f io/calculator.f global/ss_sym.f global/soc_sym.f math/inv3.f io/rw_symfile.f
global/hybridmix.f io/calculator.f global/ss_sym.f global/soc_sym.f math/inv3.f io/rw_symfile.f
global/sort.f
)
set(inpgen_F90 io/xsf_io.f90
......
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......@@ -96,6 +96,7 @@
oneD%odd%k3 = 0 ; oneD%odd%M =0 ; oneD%odd%nn2d = 1
ENDIF
!-odim
atoms%nat = atoms%natd ! This is preliminary. The value of nat changes later.
ALLOCATE ( atoms%nz(atoms%ntypd),atoms%relax(3,atoms%ntypd),atoms%nlhtyp(atoms%ntype))
ALLOCATE ( sphhar%clnu(sphhar%memd,0:sphhar%nlhd,sphhar%ntypsd),stars%ustep(stars%n3d) )
ALLOCATE ( stars%ig(-stars%k1d:stars%k1d,-stars%k2d:stars%k2d,-stars%k3d:stars%k3d),stars%ig2(stars%n3d),stars%igz(stars%n3d) )
......
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