added one parameter in namelist PARAMETER to control the precision of…

… integral of velocity in sigma_OHE.f90 RKF45_PERIODIC_LEVEL
quanshengwu · May 7, 2024 · d807821 · d807821
1 parent 6d8ff42
commit d807821
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Showing 4 changed files with 11 additions and 3 deletions.
diff --git a/src/module.f90 b/src/module.f90
@@ -594,12 +594,16 @@ module para
      !> default "zndrv1"
      character(20) :: arpack_solver
 
+     !> 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
+
      !> 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, &
+        Relaxation_Time_Tau,  symprec, arpack_solver, RKF45_PERIODIC_LEVE, &
         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
@@ -569,6 +569,7 @@ subroutine readinput
    Relaxation_Time_Tau= 1d0  ! in ps
    topsurface_atom_index= 0
    arpack_solver= 'zndrv1'
+   RKF45_PERIODIC_LEVEL= 1
 
 
    !> by default, we only project on atoms for a given wave function

diff --git a/src/sigma_OHE.f90 b/src/sigma_OHE.f90
@@ -1627,7 +1627,7 @@ subroutine RKF45_pack(magnetic_field, iband, NSlice_Btau, k_start, Btau_start, B
 
 
          call periodic_diff(kout(:,2), kout(:,1), kdiff)
-         if (it>2)dis_smallest= norm(kdiff)/1 
+         if (it>2)dis_smallest= norm(kdiff)/RKF45_PERIODIC_LEVEL
 
          !> check if kout(:, it)==kout(:, 1)
          !> if it's a close orbit, we don't have to calculate all of them.

diff --git a/useful_scripts/post_sigma_OHE/post_sigma_OHE.py b/useful_scripts/post_sigma_OHE/post_sigma_OHE.py
@@ -83,7 +83,10 @@ def readwtin():
     OmegaMax = parameters['OMEGAMAX']
     OmegaNum = parameters['OMEGANUM']
     BTauMax = parameters['BTAUMAX']
-    BTauNum = parameters['BTAUNUM']
+    try:
+        BTauNum = parameters['BTAUNUM']
+    except
+        BTauNum = parameters['NBTAU']
 
     print('Tmin = ',Tmin, '\nTmax = ',Tmax, '\nNumT = ',NumT, '\nOmegaMin = ',OmegaMin, '\nOmegaMax = ',
             OmegaMax, '\nOmegaNum = ',OmegaNum, '\nBTauMax = ',BTauMax, '\nBTauNum = ',BTauNum)