diff --git a/fcc_ge.py b/fcc_ge.py index 984106c..2500275 100644 --- a/fcc_ge.py +++ b/fcc_ge.py @@ -20,7 +20,7 @@ def main(): eigs_k.append(eigs) eigs_k = np.array(eigs_k).T - print eigs_k[:,-1] + print(eigs_k[:,-1]) draw_band(kpts_len, eigs_k) diff --git a/hamiltonian.py b/hamiltonian.py index 63f0cdc..651ac97 100644 --- a/hamiltonian.py +++ b/hamiltonian.py @@ -51,7 +51,7 @@ def calc_g(self, kpt): phase = np.exp(2.*np.pi*1j * np.dot(kpt_cart, dist_vec)) g_mat[image_ind, ind_1, ind_2] = phase # non-translated image_ind is self.system.structure.max_image/2 - g_mat[self.system.structure.max_image/2, :, :] += np.eye(self.n_orbitals, dtype=complex) + g_mat[self.system.structure.max_image//2, :, :] += np.eye(self.n_orbitals, dtype=complex) return g_mat def calc_ham_wo_k(self): @@ -109,8 +109,10 @@ def get_ind(atom_1_i, orbit_1_i, element_1, orbit_1): onsite_i = self.system.get_onsite_term(atom_i) - self.H_wo_g[self.system.structure.max_image/2, - H_ind: H_ind+len_orbitals, H_ind: H_ind+len_orbitals] = onsite_i + #print(self.system.structure.max_image//2, H_ind, (H_ind+len_orbitals), H_ind,(H_ind+len_orbitals) ) + #exit() + self.H_wo_g[self.system.structure.max_image//2, + (H_ind):(H_ind+len_orbitals), (H_ind):(H_ind+len_orbitals)] = onsite_i H_ind += len_orbitals diff --git a/sys_input.py b/sys_input.py index cdfdb68..7579a4c 100644 --- a/sys_input.py +++ b/sys_input.py @@ -50,5 +50,5 @@ def get_kpts(self): sys_input = Sys_input('./input_Jancu_PRB_76_115202_2007.yaml') sys = sys_input.system - print sys.get_soc_mat() + print(sys.get_soc_mat()) # struct = sys.structure diff --git a/system.py b/system.py index c261b5b..1816560 100644 --- a/system.py +++ b/system.py @@ -117,7 +117,7 @@ def calc_volume(self, atom_i): assert len(d_mat) == 4, 'tetrahedron required! # of bond = {}'.format(len(d_mat)) a, b, c, d = d_mat vol = 1/6. * np.linalg.det([a-d, b-d, c-d]) - print vol + print(vol) def get_onsite_term(self, atom_i): """ calc onsite term @@ -225,7 +225,7 @@ def get_onsite_sd(beta, dir_cos): if self.scale_params is None or \ (not atoms[atom_i].element in self.scale_params or \ self.scale_params[atoms[atom_i].element] is None): - print 'a' + print('a') e_s = params['e_s'] if 'px' in atoms[atom_i].orbitals: e_p = params['e_p'] diff --git a/tb_params.py b/tb_params.py index e2fef2a..b383463 100644 --- a/tb_params.py +++ b/tb_params.py @@ -7,7 +7,7 @@ def get_hop_int(V_sss=0, V_sps=0, V_pps=0, V_ppp=0, V_SSs=0, V_sSs=0, V_Sps=0, V_Sds=0, l=0, m=0, n=0): - hop_int = [[None for _ in xrange(10)] for __ in xrange(10)] + hop_int = [[None for _ in range(10)] for __ in range(10)] hop_int[0][0] = V_sss hop_int[0][1] = l * V_sps diff --git a/vasp_io.py b/vasp_io.py index dff1ef5..9ac216a 100644 --- a/vasp_io.py +++ b/vasp_io.py @@ -110,8 +110,8 @@ def _parse_kpt(line): energy_list = np.array(energy_list).reshape(shape_e) K_list = np.array(K_list).reshape(shape_K) return kpt_list_prim, k_wt_list_prim, energy_list, K_list, kpt_list - except Exception, e: - print e + except e: + print(e) raise e @@ -208,7 +208,7 @@ def _parse_proj_phase(line, n_orbits): n_kpts, n_bands, n_ions, n_orbits, orbit_names = \ _parse_procar_metadata(procar) - print n_orbits + print(n_orbits) Proj = np.zeros((n_kpts, n_bands, n_ions, n_orbits), float) Proj_cmplx = np.zeros((n_kpts, n_bands, n_ions, n_orbits), complex) @@ -265,10 +265,10 @@ def _parse_proj_phase(line, n_orbits): return Kpts, k_wt, Eigs, Proj, Proj_cmplx, Occs else: return Kpts, k_wt, Eigs, Proj, Occs - except Exception, e: - print e - print line - print 'fail to read {}'.format(file_name) + except e: + print (e) + print (line) + print ('fail to read {}'.format(file_name)) def readPROCAR(fileName='PROCAR', orbital=-1): @@ -379,7 +379,7 @@ def readCONTCAR(fileName='CONTCAR', rtspecies=False, rt_comment=False): if DorC[0]=='D' or DorC[0]=='d' : # Direct coord = latticeVecs[0]*coord[0]+latticeVecs[1]*coord[1]+latticeVecs[2]*coord[2] else: - print "check coord! it's not direct form" + print ("check coord! it's not direct form") atomSet.append([symbol,coord]) k += 1 @@ -706,7 +706,7 @@ def get_eps(OUTCAR='./OUTCAR'): eps = [item for idx, item in enumerate(eps) if idx % 2 == 0] return eps except IOError as e: - print "I/O error({0}): {1}".format(e.errno, e.strerror) + print ("I/O error({0}): {1}".format(e.errno, e.strerror)) return None def readTRANCAR(dir_name, file_name='TRANCAR'): @@ -833,4 +833,4 @@ def read_stress(dir_name, filre_name='OUTCAR'): # readPROCAR_phase(procar_12 + '/PROCAR') # readPRJCAR('/home/users/nwan/cj01/00_NW/R3/00_pristine/unfold/bulk/00_222/PRJCAR') stress = read_stress('./') - print stress + print (stress)