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)
