oline = src.readlines() #Here, we prepend the string we want to on first line oline.insert(0, fline) src.close() #We again open the file in WRITE mode src = open(f"30-{a}.xyz", "w") src.writelines(oline) src.close() print(src) atoms = ase.io.read(f'30-{a}.xyz') cm = CoulombMatrix(n_atoms_max=55, permutation="sorted_l2").create(atoms) cm1 = cm.reshape(55, 55) print(cm1) df2 = pd.DataFrame(cm1) df2.to_csv(open(f'30-cm-{a}.csv', 'w'), index=False, header=False) m1 = np.array(cm1) w, v = np.linalg.eig(m1) df3 = pd.DataFrame(w) df3_tr = df3.transpose() df3_tr.to_csv(open(f'30-e.val{a}.csv', 'w'), index=False) df4 = pd.DataFrame(v) df4.to_csv(open(f'30-e.vec{a}.csv', 'w'), index=False, header=False) print(cm1.shape)
oline = src.readlines() #Here, we prepend the string we want to on first line oline.insert(0, fline) src.close() #We again open the file in WRITE mode src = open(f"cl-{a}.xyz", "w") src.writelines(oline) src.close() # print(src) atoms = ase.io.read(f'cl-{a}.xyz') cm = CoulombMatrix(n_atoms_max=50, permutation="sorted_l2").create(atoms) cm1 = cm.reshape(50, 50) # print(cm1) df2 = pd.DataFrame(cm1) df2.to_csv(open(f'cl-cm-{a}.csv', 'w'), index=False, header=False) m1 = np.array(cm1) w, v = np.linalg.eig(m1) df3 = pd.DataFrame(w) df3_tr = df3.transpose() df3_tr.to_csv(open(f'cl-e.val{a}.csv', 'w'), index=False) df4 = pd.DataFrame(v) df4.to_csv(open(f'cl-e.vec{a}.csv', 'w'), index=False, header=False) # print(cm1.shape)