diff --git a/src/module.f90 b/src/module.f90 index 1a0460fa..9d3a0358 100644 --- 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 index 5c4b51e8..f8d25055 100644 --- 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 index a5edf74e..0fd5c2b5 100644 --- 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 index f558afad..da48dd48 100644 --- 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)