update

src/ek_bulk.f90

@@ -2871,7 +2871,7 @@ subroutine ek_bulk_spin
 
    nwann= Num_wann/2
 
-   if (SOC==0) stop 'you should set soc=0 in the input file'
+   if (SOC==0) return !stop 'you should set soc=0 in the input file'
    !> construct spin matrix
    do i= 1, nwann
       sigmax(i, i+ nwann)= 1d0

src/lanczos_sparse.f90

@@ -330,7 +330,7 @@ subroutine LandauLevel_B_dos_Lanczos
    use wmpi
    use mt19937_64
    use para, only : Magq, Num_Wann, Bx, By, zi, pi, Fermi_broadening, iso_energy, &
-      OmegaNum, OmegaMin, OmegaMax,  Magp, stdout, Magp_min, Magp_max, &
+      OmegaNum, OmegaMin, OmegaMax,  Magp, stdout, Magp_min, Magp_max, nnzmax_input, &
       outfileindex, Single_KPOINT_3D_DIRECT,splen,Is_Sparse_Hr, eV2Hartree, &
       MagneticSuperProjectedArea,ijmax,NumLCZVecs, NumRandomConfs, Add_Zeeman_Field
    implicit none
@@ -385,8 +385,12 @@ subroutine LandauLevel_B_dos_Lanczos
    Nq= Magq
    Nmag= Magp_max- Magp_min +1
    Mdim= Num_Wann*Nq
-   nnzmax= Num_wann*(2*ijmax+1+2)*Mdim
-   if(Is_Sparse_Hr) nnzmax=splen*Nq
+   if (nnzmax_input<0)then
+      nnzmax= Num_wann*(2*ijmax+1+2)*Mdim
+      if(Is_Sparse_Hr) nnzmax=splen*Nq
+   else
+      nnzmax= nnzmax_input
+   endif
    if (cpuid==0) then
       write(stdout, '(a,i8)')' Magnetic supercell is Nq= ', Nq
       write(stdout, '(a,i18)')' Hamiltonian matrix dimension Mdim= ', Mdim
@@ -702,7 +706,7 @@ subroutine LandauLevel_k_dos_Lanczos
    use para, only : Magq, Num_Wann, Bx, By, zi, pi, Fermi_broadening, Angstrom2atomic, &
       OmegaNum, OmegaMin, OmegaMax, nk3_band, Magp, stdout, kpath_3d, eV2Hartree, &
       outfileindex, K3len_mag,splen,Is_Sparse_Hr,ijmax,NumLCZVecs, MagneticSuperProjectedArea, &
-      Nk3lines, k3line_mag_stop, k3line_name, NumRandomConfs
+      Nk3lines, k3line_mag_stop, k3line_name, NumRandomConfs, nnzmax_input
    implicit none
 
    !> magnetic field strength, this number should compatiable with the magnetic supercell
@@ -736,12 +740,15 @@ subroutine LandauLevel_k_dos_Lanczos
 
    Nq= Magq
    Mdim= Num_Wann*Magq
-   nnzmax= Num_wann*(2*ijmax+1)*Mdim
-   if(Is_Sparse_Hr) nnzmax=splen*Nq
-
    !> need to be checked
    !if(Is_Sparse_Hr) nnzmax=Nq*splen
-
+   if (nnzmax_input<0)then
+      nnzmax= Num_wann*(2*ijmax+1+2)*Mdim
+      if(Is_Sparse_Hr) nnzmax=splen*Nq
+   else
+      nnzmax= nnzmax_input
+   endif
+
    NumLczVectors = NumLCZVecs
    NumLczVectors_out = NumLCZVecs
    if (NumLczVectors>Mdim) then
@@ -930,7 +937,7 @@ subroutine bulkbandk_dos_lanczos
    use sparse
    use wmpi
    use para, only : Magq, Num_Wann, Bx, By, zi, pi, Fermi_broadening, Angstrom2atomic, &
-      OmegaNum, OmegaMin, OmegaMax, nk3_band, Magp, stdout, kpath_3d, &
+      OmegaNum, OmegaMin, OmegaMax, nk3_band, Magp, stdout, kpath_3d, nnzmax_input, &
       outfileindex, K3len,splen,Is_Sparse_Hr,ijmax,NumLCZVecs, eV2Hartree
    implicit none
 
@@ -964,9 +971,13 @@ subroutine bulkbandk_dos_lanczos
 
    Nq= 1
    Mdim= Num_Wann*Nq
-   nnzmax= Num_wann*(2*ijmax+1)*Mdim
-   if(Is_Sparse_Hr) nnzmax=splen*Nq
-
+   if (nnzmax_input<0)then
+      nnzmax= Num_wann*(2*ijmax+1+2)*Mdim
+      if(Is_Sparse_Hr) nnzmax=splen*Nq
+   else
+      nnzmax= nnzmax_input
+   endif
+
    !> need to be checked
    !if(Is_Sparse_Hr) nnzmax=Nq*splen
 
@@ -1105,7 +1116,7 @@ subroutine bulk_dos_lanczos
    use sparse
    use wmpi
    use para, only : Num_Wann, Bx, By, zi, pi, Fermi_broadening, &
-      OmegaNum, OmegaMin, OmegaMax, nk3_band, Magp, stdout, &
+      OmegaNum, OmegaMin, OmegaMax, nk3_band, Magp, stdout, nnzmax_input, &
       outfileindex,splen,Is_Sparse_Hr,ijmax,NumLCZVecs,Nk1,Nk2,Nk3,&
       K3D_start_cube,K3D_vec1_cube,K3D_vec2_cube,K3D_vec3_cube, &
       NumRandomConfs, Omega_array, eV2Hartree
@@ -1141,15 +1152,19 @@ subroutine bulk_dos_lanczos
 
    NumberofEta=9
    Mdim= Num_Wann
-   nnzmax= Num_wann*(2*ijmax+1)*Mdim
    knv3= Nk1*Nk2*Nk3
 
-   if (Is_Sparse_Hr) then
-      nnzmax=splen
+   if (nnzmax_input<0)then
+      nnzmax= Num_wann*(2*ijmax+1+2)*Mdim
+      if (Is_Sparse_Hr) then
+         nnzmax=splen
+      else
+         nnzmax= Num_wann* Num_wann
+      endif
    else
-      nnzmax= Num_wann* Num_wann
+      nnzmax= nnzmax_input
    endif
-
+ 
    !> need to be checked
    !if(Is_Sparse_Hr) nnzmax=Nq*splen
 

src/landau_level_sparse.f90

@@ -209,6 +209,10 @@ subroutine ham_3Dlandau_sparse1(nnz, Ndimq, Nq, k, acoo,jcoo,icoo)
       stop
    endif
 
+   !> if we want to calculate the Chern number, we use open boundary such
+   !> that we can get the Chern number from the edge states.
+   if(landau_chern_calc) goto 328
+
    !>> calculate inter-hopping between layers
    ! i1 column index
    do i1=1, Nq
@@ -321,6 +325,7 @@ subroutine ham_3Dlandau_sparse1(nnz, Ndimq, Nq, k, acoo,jcoo,icoo)
 
    enddo ! i1
 
+328 continue
    if (cpuid.eq.0) write(stdout,*) 'nnz, nnzmax after H01:', ncoo, nnz
    if (nnz< ncoo) then
       write(*, *)'Please increase nnzmax in the sparse.f90'
@@ -626,7 +631,7 @@ subroutine sparse_landau_level_B
    if (neval>=Ndimq) neval= Ndimq- 2
 
    !> ncv
-   nvecs=int(2*neval)
+   nvecs=int(3*neval)
 
    if (nvecs<50) nvecs= 50
    if (nvecs>Ndimq) nvecs= Ndimq
@@ -637,9 +642,13 @@ subroutine sparse_landau_level_B
    Nmag= Magp-1
    Nmag1=Nmag/1
 
-   nnzmax= Num_wann*(2*ijmax+1)*Ndimq+Ndimq
-   if(Is_Sparse_Hr) nnzmax=splen*nq+Ndimq
-
+   if (nnzmax_input<0)then
+      nnzmax= Num_wann*(2*ijmax+1)*Ndimq+Ndimq
+      if(Is_Sparse_Hr) nnzmax=splen*nq+Ndimq
+   else
+      nnzmax= nnzmax_input
+   endif
+
    allocate( acoo(nnzmax), stat=ierr)
    call printallocationinfo('acoo', ierr)
    allocate( jcoo(nnzmax), stat=ierr)
@@ -926,14 +935,20 @@ subroutine sparse_landau_level_k
    Nq= Magq
    Nmag= Nq
    Ndimq= Num_wann* Nq
-   nnzmax= Num_wann*(2*ijmax+1)*Ndimq+Ndimq
-   if(Is_Sparse_Hr) nnzmax=splen*nq+Ndimq
+   if (nnzmax_input<0)then
+      nnzmax= Num_wann*(2*ijmax+1)*Ndimq+Ndimq
+      if(Is_Sparse_Hr) nnzmax=splen*nq+Ndimq
+   else
+      nnzmax= nnzmax_input
+   endif
+
+
    if (NumSelectedEigenVals==0) NumSelectedEigenVals=OmegaNum
    neval=NumSelectedEigenVals
    if (neval>=Ndimq) neval= Ndimq- 2
 
    !> ncv
-   nvecs=int(2*neval)
+   nvecs=int(3*neval)
 
    if (nvecs<50) nvecs= 50
    if (nvecs>Ndimq) nvecs= Ndimq
@@ -1514,7 +1529,7 @@ subroutine sparse_export_maghr
    if (neval>=Ndimq) neval= Ndimq- 2
 
    !> ncv
-   nvecs=int(2*neval)
+   nvecs=int(3*neval)
 
    if (nvecs<50) nvecs= 50
    if (nvecs>Ndimq) nvecs= Ndimq

src/main.f90

@@ -246,7 +246,7 @@ program main
       if(cpuid.eq.0)write(stdout, *)'>> start of calculating the Hofstader butterfly '
       call now(time_start)
       if (Is_HrFile) then
-         if(Is_Sparse_Hr) then
+         if(Is_Sparse_Hr.or.Num_wann*Magq>4000) then
             call sparse_landau_level_B
          else
             call landau_level_B

src/module.f90

@@ -606,6 +606,9 @@ module para
      !> iprint_level=3 : print all the debug messages
      integer :: iprint_level = 1       
 
+     !> an input integer to control the largest value of the non-zero entries of H
+     integer :: nnzmax_input
+
      !> parameters for matrix element
      real(dp) :: penetration_lambda_arpes ! penetration depth of photon, appear in polarization term and the overlp_i in unfolding.f90
      real(dp) :: photon_energy_arpes  ! photon energy ,input unit eV
@@ -622,7 +625,7 @@ module para
         wcc_neighbour_tol, wcc_calc_tol, Beta,NumLCZVecs, iprint_level, &
         Relaxation_Time_Tau,  symprec, arpack_solver, RKF45_PERIODIC_LEVEL, &
         NumRandomConfs, NumSelectedEigenVals, projection_weight_mode, topsurface_atom_index, &
-        photon_energy_arpes, polarization_xi_arpes, test_namelist,&
+        photon_energy_arpes, polarization_xi_arpes, test_namelist, nnzmax_input, &
         polarization_alpha_arpes, polarization_delta_arpes, penetration_lambda_arpes, polarization_phi_arpes
 
      real(Dp) :: E_fermi  ! Fermi energy, search E-fermi in OUTCAR for VASP, set to zero for Wien2k

src/readinput.f90

@@ -604,6 +604,7 @@ subroutine readinput
    arpack_solver= 'zndrv1'
    RKF45_PERIODIC_LEVEL= 1
    iprint_level = 1
+   nnzmax_input=-1
    penetration_lambda_arpes= 5 ! in angstrom
    photon_energy_arpes= 0d0 ! photon energy for ARPES in ev
    polarization_phi_arpes = (0d0/180d0)*3.14159265358979d0 
@@ -675,6 +676,7 @@ subroutine readinput
       write(stdout, '(1x, a, f16.2)')'RKF45_PERIODIC_LEVEL', RKF45_PERIODIC_LEVEL
       write(stdout, '(1x, a, i16  )')'Magp_min', Magp_min
       write(stdout, '(1x, a, i16  )')'Magp_max', Magp_max
+      write(stdout, '(1x, a, i16  )')'nnzmax_input', nnzmax_input
       write(stdout, '(1x, a, f16.5)')'wcc_calc_tol', wcc_calc_tol
       write(stdout, '(1x, a, f16.5)')'wcc_neighbour_tol', wcc_neighbour_tol
       write(stdout, '(1x, a, i6   )')'NumLCZVecs', NumLCZVecs