fixed a bug

quanshengwu · May 7, 2024 · 2afa9a3 · 2afa9a3
1 parent 9fdb898
commit 2afa9a3
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Showing 5 changed files with 18 additions and 15 deletions.
diff --git a/examples/Cu/wt.in-OHE-evolve b/examples/Cu/wt.in-OHE-evolve
@@ -17,7 +17,7 @@ NumOccupied = 6        ! set it anyway even don't use it.
 Nk1 = 51            ! Kmesh(1) for KCUBE_BULK
 BTauNum= 100        ! Number of B*tau we calculate
 BTauMax = 40.0      ! The maximum B*tau, starting from Btau=0.
-Nslice_BTau_Max = 20000 ! increase this number if negative magnetoresistance occurs, default =5000
+Nslice_BTau_Max = 5000  ! increase this number if negative magnetoresistance occurs, default =5000
 /
 
 LATTICE

diff --git a/src/Makefile.intel-mpi-with-ARPACK b/src/Makefile.intel-mpi-with-ARPACK
@@ -15,7 +15,7 @@ OBJ =  module.o sparse.o wt_aux.o math_lib.o symmetry.o \
 # compiler
 F90  = mpif90 -fpp -DMPI -fpe3 -O3 -DARPACK -DINTELMKL 
 #F90  = ifort -fpp  -DINTELMKL -fpe3 -check all -traceback -g
-CC = mpicc -fpp -O3 -DINTELMKL 
+CC = mpicc -cpp -O3 -DINTELMKL 
 
 INCLUDE = -I${MKLROOT}/include
 WFLAG = -nogen-interface

diff --git a/src/module.f90 b/src/module.f90
@@ -450,11 +450,7 @@ module para
      logical :: valley_projection_calc ! for valley projection, only for sparse hamiltonina, you need to provide the valley operator 
 
      logical :: w3d_nested_calc = .false.
-
-     !> an integer to print the messages
-     !> iprint_level=3 : print all the debug messages
-     integer :: iprint_level = 1       
-
+
      namelist / Control / BulkBand_calc, BulkFS_calc,  BulkFS_Plane_calc, &
                           BulkFS_plane_stack_calc,  BulkGap_plane_calc, &
                           QPI_unfold_plane_calc, &
@@ -486,7 +482,7 @@ module para
                           LandauLevel_B_dos_calc,LanczosBand_calc,LanczosDos_calc, &
                           LandauLevel_B_calc, LandauLevel_kplane_calc,landau_chern_calc, &
                           FermiLevel_calc,ANE_calc, export_newhr,export_maghr,w3d_nested_calc, &
-                          valley_projection_calc, iprint_level
+                          valley_projection_calc
 
      integer :: Nslab  ! Number of slabs for 2d Slab system
      integer :: Nslab1 ! Number of slabs for 1D wire system
@@ -596,14 +592,18 @@ module para
 
      !> a real number to control when it's a cycle in subroutine RKF45_pack
      !> by default RKF45_PERIODIC_LEVEL= 1
-     real(dp) :: RKF45_PERIODIC_LEVE
+     real(dp) :: RKF45_PERIODIC_LEVEL
+
+     !> an integer to print the messages
+     !> iprint_level=3 : print all the debug messages
+     integer :: iprint_level = 1       
 
      !> namelist parameters
      namelist /PARAMETERS/ Eta_Arc,EF_broadening, OmegaNum, OmegaNum_unfold, OmegaMin, OmegaMax, &
         E_arc, Nk1, Nk2, Nk3, NP, Gap_threshold, Tmin, Tmax, NumT, &
         NBTau, BTauNum, BTauMax, Rcut, Magp, Magq, Magp_min, Magp_max, Nslice_BTau_Max, &
-        wcc_neighbour_tol, wcc_calc_tol, Beta,NumLCZVecs, &
-        Relaxation_Time_Tau,  symprec, arpack_solver, RKF45_PERIODIC_LEVE, &
+        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
 
      real(Dp) :: E_fermi  ! Fermi energy, search E-fermi in OUTCAR for VASP, set to zero for Wien2k

diff --git a/src/readinput.f90 b/src/readinput.f90
@@ -570,6 +570,7 @@ subroutine readinput
    topsurface_atom_index= 0
    arpack_solver= 'zndrv1'
    RKF45_PERIODIC_LEVEL= 1
+   iprint_level = 1
 
 
    !> by default, we only project on atoms for a given wave function
@@ -624,6 +625,8 @@ subroutine readinput
       write(stdout, '(1x, a, f16.5)')'Relaxation_Time_Tau (ps)', Relaxation_Time_Tau
       write(stdout, '(1x, a, f16.5)')'Rcut', Rcut
       write(stdout, '(1x, a, i16  )')'Magp', Magp
+      write(stdout, '(1x, a, i16  )')'iprint_level', iprint_level
+      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, f16.5)')'wcc_calc_tol', wcc_calc_tol

diff --git a/src/sigma_OHE.f90 b/src/sigma_OHE.f90
@@ -1526,7 +1526,7 @@ end subroutine velocity_calc_iband
    !> a pack for rkf45
    subroutine RKF45_pack(magnetic_field, iband, NSlice_Btau, k_start, Btau_start, Btau_final, kout, icycle, fail)
       use wmpi
-      use para, only : dp, eps9, eps8, cpuid, stdout, eps6, Bdirection, eps3
+      use para, only : dp, eps9, eps8, cpuid, stdout, eps6, Bdirection, eps3, RKF45_PERIODIC_LEVEL
       implicit none
 
       !> inout variable 
@@ -1810,7 +1810,7 @@ subroutine evolve_k_ohe
       do ib=1, Nband_Fermi_Level
          if (cpuid.eq.0) then
             write(bandname, '(i10)')bands_fermi_level(ib)
-            write(evolvefilename, '(3a)')'evolve_band_', trim(adjustl(bandname)), '.dat'
+            write(evolvefilename, '(3a)')'evolve_band_', trim(adjustl(bandname)), '.txt'
             open(unit=myfileindex(ib), file=evolvefilename)
             write(myfileindex(ib), '(a10, i5, a16, f16.8)')'# evolve k ', bands_fermi_level(ib), 'energy level', Ek(ib)
             write(myfileindex(ib), '("#", a13, 24a16)')'BTau (T.ps)', &
@@ -1889,7 +1889,7 @@ subroutine evolve_k_ohe
                  write(myfileindex(ib), '(1X, a, 3f12.5, a, i8)')"# Starting k point (fractional coordinates) :", k_start, ' ith-band ', bands_fermi_level(ib)
                  write(myfileindex(ib), '(a, f16.8, a)')'# At energy level', Ek(ib)/eV2Hartree, ' eV'
                  write(myfileindex(ib), '("#", a13, 20a16)')'BTau (T.ps)', &
-                    'Omega*Tau', 'kx', 'ky', 'kz', 'vx', 'vy', 'vz', 'k1', 'k2','k3'
+                     'kx', 'ky', 'kz', 'vx', 'vy', 'vz', 'k1', 'k2','k3', "vx'", "vy'", "vz'"
                  do it=1, NSlice_Btau_all(ik)
                     k= kout_all(:, it, ik) 
                     !call velocity_calc_iband(ib+bands_fermi_level(1)-1, k, v_t)
@@ -1898,7 +1898,7 @@ subroutine evolve_k_ohe
                     call direct_cart_rec(kout_all(:, it, ik), k)
                     call project_k3_to_kplane_defined_by_direction(v_t, Bdirection, v_t2)
                     write(myfileindex(ib), '(100f16.8)')Btau*Magneticfluxdensity_atomic/Relaxation_Time_Tau, &
-                        k, v_t, kout_all(:, it, ik), E_iband, v_t2
+                        k, v_t, kout_all(:, it, ik), v_t2
                  enddo
               endif
            endif