tequila-basic 1.9.9__py3-none-any.whl → 1.9.10__py3-none-any.whl

tequila/grouping/fermionic_functions.py

@@ -1,7 +1,17 @@
 import numpy as np
 import tequila as tq
 import openfermion as of
-from openfermion import FermionOperator, QubitOperator, expectation, get_sparse_operator, jordan_wigner, reverse_jordan_wigner, normal_ordered, count_qubits, variance
+from openfermion import (
+    FermionOperator,
+    QubitOperator,
+    expectation,
+    get_sparse_operator,
+    jordan_wigner,
+    reverse_jordan_wigner,
+    normal_ordered,
+    count_qubits,
+    variance,
+)
 from itertools import product
 import scipy as sp
 import tequila.grouping.ev_utils as evu
@@ -9,8 +19,9 @@ from functools import partial
 import multiprocessing as mp
 from tequila import TequilaException
 
+
 def get_obt_tbt(h_ferm, spin_orb=True):
-    '''
+    """
     Parameters
      ----------
     mol_name -
@@ -27,56 +38,57 @@ def get_obt_tbt(h_ferm, spin_orb=True):
     (obt, tbt) Tuple of one- and two-body integrals.
     h_ferm Fermionic Hamiltonian of the molecular system.
     num_elecs Number of electrons in the molecular system.
-    '''
+    """
     no_h_ferm = normal_ordered(h_ferm)
-    tbt = get_tbt(no_h_ferm, spin_orb = spin_orb)
+    tbt = get_tbt(no_h_ferm, spin_orb=spin_orb)
     h1b = no_h_ferm - tbt_to_ferm(tbt, spin_orb)
     h1b = normal_ordered(of_simplify(h1b))
     obt = get_obt(h1b, spin_orb=spin_orb)
     return (obt, tbt)
 
+
 def of_simplify(op):
-    '''
+    """
     Simplifies fermionic operator by converting to Qubit and back again.
-    '''
+    """
     return reverse_jordan_wigner(jordan_wigner(op))
 
-def get_spin_orbitals(H : FermionOperator):
-    '''
+
+def get_spin_orbitals(H: FermionOperator):
+    """
     Obtain the number of spin orbitals of H
-    '''
+    """
     n = -1
     for term, val in H.terms.items():
         if len(term) == 4:
-            n = max([
-                n, term[0][0], term[1][0],
-                term[2][0], term[3][0]
-            ])
+            n = max([n, term[0][0], term[1][0], term[2][0], term[3][0]])
         elif len(term) == 2:
-            n = max([
-                n, term[0][0], term[1][0]])
+            n = max([n, term[0][0], term[1][0]])
     n += 1
     return n
 
-def get_tbt(H : FermionOperator, n = None, spin_orb=False):
-    '''
+
+def get_tbt(H: FermionOperator, n=None, spin_orb=False):
+    """
     Obtain the 4-rank tensor that represents two body interaction in H.
     In chemist ordering a^ a a^ a.
     In addition, simplify tensor assuming symmetry between alpha/beta coefficients
-    '''
+    """
     if n is None:
         n = get_spin_orbitals(H)
 
     phy_tbt = np.zeros((n, n, n, n))
     for term, val in H.terms.items():
         if len(term) == 4:
-            phy_tbt[
-                term[0][0], term[1][0],
-                term[2][0], term[3][0]
-            ] = np.real_if_close(val)
+            phy_tbt[term[0][0], term[1][0], term[2][0], term[3][0]] = np.real_if_close(val)
 
     chem_tbt = np.transpose(phy_tbt, [0, 3, 1, 2])
-    chem_tbt_sym = (chem_tbt - np.transpose(chem_tbt, [0,3,2,1]) + np.transpose(chem_tbt, [2,3,0,1]) - np.transpose(chem_tbt, [2,1,0,3]) ) / 4.0
+    chem_tbt_sym = (
+        chem_tbt
+        - np.transpose(chem_tbt, [0, 3, 2, 1])
+        + np.transpose(chem_tbt, [2, 3, 0, 1])
+        - np.transpose(chem_tbt, [2, 1, 0, 3])
+    ) / 4.0
 
     # Spin-orbital to orbital
     n_orb = phy_tbt.shape[0]
@@ -84,30 +96,30 @@ def get_tbt(H : FermionOperator, n = None, spin_orb=False):
     alpha_indices = list(range(0, n_orb * 2, 2))
     beta_indices = list(range(1, n_orb * 2, 2))
 
-    chem_tbt_orb = (chem_tbt_sym[np.ix_(alpha_indices, alpha_indices, beta_indices, beta_indices)]
-                    - np.transpose(chem_tbt_sym[np.ix_(alpha_indices, beta_indices, beta_indices, alpha_indices)], [0,3,2,1]))
+    chem_tbt_orb = chem_tbt_sym[np.ix_(alpha_indices, alpha_indices, beta_indices, beta_indices)] - np.transpose(
+        chem_tbt_sym[np.ix_(alpha_indices, beta_indices, beta_indices, alpha_indices)], [0, 3, 2, 1]
+    )
     if spin_orb:
         chem_tbt = np.zeros_like(chem_tbt_sym)
         n = chem_tbt_orb.shape[0]
         for i, j, k, l in product(range(n), repeat=4):
             for a, b in product(range(2), repeat=2):
-                chem_tbt[(2*i+a, 1), (2*j+a, 0), (2*k+b, 1), (2*l+b, 0)] = chem_tbt_orb[i,j,k,l]
+                chem_tbt[(2 * i + a, 1), (2 * j + a, 0), (2 * k + b, 1), (2 * l + b, 0)] = chem_tbt_orb[i, j, k, l]
         return chem_tbt
     else:
         return chem_tbt_orb
 
 
-
-def get_obt(H : FermionOperator, n = None, spin_orb=False, tiny=1e-12):
-    '''
+def get_obt(H: FermionOperator, n=None, spin_orb=False, tiny=1e-12):
+    """
     Obtain the 2-rank tensor that represents one body interaction in H.
     In addition, simplify tensor assuming symmetry between alpha/beta coefficients
-    '''
+    """
     # getting N^2 phy_tbt and then (N/2)^2 chem_tbt
     if n is None:
         n = get_spin_orbitals(H)
 
-    obt = np.zeros((n,n))
+    obt = np.zeros((n, n))
     for term, val in H.terms.items():
         if len(term) == 2:
             if term[0][1] == 1 and term[1][1] == 0:
@@ -131,13 +143,15 @@ def get_obt(H : FermionOperator, n = None, spin_orb=False, tiny=1e-12):
     obt_red_du = np.zeros((n_orb, n_orb))
     for i in range(n_orb):
         for j in range(n_orb):
-            obt_red_uu[i,j] = obt[2*i, 2*j]
-            obt_red_dd[i,j] = obt[2*i+1, 2*j+1]
-            obt_red_ud = obt[2*i, 2*j+1]
-            obt_red_du = obt[2*i+1, 2*j]
+            obt_red_uu[i, j] = obt[2 * i, 2 * j]
+            obt_red_dd[i, j] = obt[2 * i + 1, 2 * j + 1]
+            obt_red_ud = obt[2 * i, 2 * j + 1]
+            obt_red_du = obt[2 * i + 1, 2 * j]
 
     if np.sum(np.abs(obt_red_du)) + np.sum(np.abs(obt_red_ud)) != 0:
-        print("Warning, operator to one-body transformation ran with spin_orb=false, but spin-orbit couplings are not 0!")
+        print(
+            "Warning, operator to one-body transformation ran with spin_orb=false, but spin-orbit couplings are not 0!"
+        )
     if np.sum(np.abs(obt_red_uu - obt_red_dd)) > tiny:
         print("Warning, operator to one-body transformation ran with spin_orb=false, but isn't symmetric to spin-flips")
         print("obt_uu - obt_dd = {}".format(obt_red_uu - obt_red_dd))
@@ -146,11 +160,12 @@ def get_obt(H : FermionOperator, n = None, spin_orb=False, tiny=1e-12):
 
     return obt
 
+
 def get_cartan_ferm_op(tsr, spin_orb=False):
-    '''
+    """
     Return the corresponding fermionic operators in Cartan subalgebra
     based on the tensor. This tensor can index over spin-orbtals or orbitals
-    '''
+    """
     if len(tsr.shape) == 4:
         n = tsr.shape[0]
         op = FermionOperator.zero()
@@ -158,18 +173,11 @@ def get_cartan_ferm_op(tsr, spin_orb=False):
             if not spin_orb:
                 for a, b in product(range(2), repeat=2):
                     op += FermionOperator(
-                        term = (
-                            (2*i+a, 1), (2*i+a, 0),
-                            (2*j+b, 1), (2*j+b, 0)
-                        ), coefficient=tsr[i, i, j, j]
+                        term=((2 * i + a, 1), (2 * i + a, 0), (2 * j + b, 1), (2 * j + b, 0)),
+                        coefficient=tsr[i, i, j, j],
                     )
             else:
-                op += FermionOperator(
-                    term=(
-                        (i, 1), (i, 0),
-                        (j, 1), (j, 0)
-                    ), coefficient=tsr[i, i, j, j]
-                )
+                op += FermionOperator(term=((i, 1), (i, 0), (j, 1), (j, 0)), coefficient=tsr[i, i, j, j])
         return op
     elif len(tsr.shape) == 2:
         n = tsr.shape[0]
@@ -177,24 +185,17 @@ def get_cartan_ferm_op(tsr, spin_orb=False):
         for i in range(n):
             if not spin_orb:
                 for a in range(2):
-                    op += FermionOperator(
-                        term = (
-                            (2*i+a, 1), (2*i+a, 0)
-                        ), coefficient=tsr[i, i]
-                    )
+                    op += FermionOperator(term=((2 * i + a, 1), (2 * i + a, 0)), coefficient=tsr[i, i])
             else:
-                op += FermionOperator(
-                    term = (
-                        (i, 1), (i, 0)
-                    ), coefficient=tsr[i, i]
-                )
+                op += FermionOperator(term=((i, 1), (i, 0)), coefficient=tsr[i, i])
         return op
 
+
 def get_ferm_op(tsr, spin_orb=False):
-    '''
+    """
     Return the corresponding fermionic operators based on the tensor
     This tensor can index over spin-orbtals or orbitals
-    '''
+    """
     if len(tsr.shape) == 4:
         n = tsr.shape[0]
         op = FermionOperator.zero()
@@ -202,18 +203,11 @@ def get_ferm_op(tsr, spin_orb=False):
             if not spin_orb:
                 for a, b in product(range(2), repeat=2):
                     op += FermionOperator(
-                        term = (
-                            (2*i+a, 1), (2*j+a, 0),
-                            (2*k+b, 1), (2*l+b, 0)
-                        ), coefficient=tsr[i, j, k, l]
+                        term=((2 * i + a, 1), (2 * j + a, 0), (2 * k + b, 1), (2 * l + b, 0)),
+                        coefficient=tsr[i, j, k, l],
                     )
             else:
-                op += FermionOperator(
-                    term=(
-                        (i, 1), (j, 0),
-                        (k, 1), (l, 0)
-                    ), coefficient=tsr[i, j, k, l]
-                )
+                op += FermionOperator(term=((i, 1), (j, 0), (k, 1), (l, 0)), coefficient=tsr[i, j, k, l])
         return op
     elif len(tsr.shape) == 2:
         n = tsr.shape[0]
@@ -222,154 +216,161 @@ def get_ferm_op(tsr, spin_orb=False):
             for j in range(n):
                 if not spin_orb:
                     for a in range(2):
-                        op += FermionOperator(
-                            term = (
-                                (2*i+a, 1), (2*j+a, 0)
-                            ), coefficient=tsr[i, j]
-                        )
+                        op += FermionOperator(term=((2 * i + a, 1), (2 * j + a, 0)), coefficient=tsr[i, j])
                 else:
-                    op += FermionOperator(
-                        term = (
-                            (i, 1), (j, 0)
-                        ), coefficient=tsr[i, j]
-                    )
+                    op += FermionOperator(term=((i, 1), (j, 0)), coefficient=tsr[i, j])
         return op
 
-def tbt_to_ferm(tbt : np.array, spin_orb, norm_ord = False):
-    '''
+
+def tbt_to_ferm(tbt: np.array, spin_orb, norm_ord=False):
+    """
     Converts two body tensor into Fermion Operator.
-    '''
-    if norm_ord == True:
+    """
+    if norm_ord:
         return normal_ordered(get_ferm_op(tbt, spin_orb))
     else:
         return get_ferm_op(tbt, spin_orb)
 
-def cartan_tbt_to_ferm(ctbt : np.array, spin_orb, norm_ord = False):
-    '''
+
+def cartan_tbt_to_ferm(ctbt: np.array, spin_orb, norm_ord=False):
+    """
     Converts two body tensor into Fermion Operator.
-    '''
-    if norm_ord == True:
+    """
+    if norm_ord:
         return normal_ordered(get_cartan_ferm_op(ctbt, spin_orb))
     else:
         return get_cartan_ferm_op(ctbt, spin_orb)
 
-def obt_to_ferm(obt : np.array, spin_orb = False, norm_ord = False):
-    '''
+
+def obt_to_ferm(obt: np.array, spin_orb=False, norm_ord=False):
+    """
     Converts one body tensor into Fermion Operator.
-    '''
-    if norm_ord == True:
+    """
+    if norm_ord:
         return of.normal_ordered(get_ferm_op(obt, spin_orb))
     else:
         return get_ferm_op(obt, spin_orb)
 
+
 def tbt_orb_to_so(tbt):
-    '''
+    """
     Converts two body term to spin orbitals.
-    '''
+    """
     n = tbt.shape[0]
 
-    tbt_so = np.zeros([2*n,2*n,2*n,2*n])
+    tbt_so = np.zeros([2 * n, 2 * n, 2 * n, 2 * n])
     for i1, i2, i3, i4 in product(range(n), repeat=4):
-        for a in [0,1]:
-            for b in [0,1]:
-                tbt_so[2*i1+a,2*i2+a,2*i3+b,2*i4+b] = tbt[i1,i2,i3,i4]
+        for a in [0, 1]:
+            for b in [0, 1]:
+                tbt_so[2 * i1 + a, 2 * i2 + a, 2 * i3 + b, 2 * i4 + b] = tbt[i1, i2, i3, i4]
     return tbt_so
 
+
 def obt_orb_to_so(obt):
-    '''
+    """
     Converts one body term to spin orbitals.
-    '''
+    """
     n = obt.shape[0]
 
-    obt_so = np.zeros([2*n,2*n])
+    obt_so = np.zeros([2 * n, 2 * n])
     for i1, i2 in product(range(n), repeat=2):
-        for a in [0,1]:
-            obt_so[2*i1+a,2*i2+a] = obt[i1,i2]
+        for a in [0, 1]:
+            obt_so[2 * i1 + a, 2 * i2 + a] = obt[i1, i2]
 
     return obt_so
 
+
 def convert_u_to_so(U):
-    '''
+    """
     Converts unitary matrix to spin orbitals
-    '''
+    """
     nf = U.shape[0]
     n = 2 * U.shape[1]
     U_so = np.zeros([nf, n, n])
     for i in range(nf):
-        U_so[i,:,:] = obt_orb_to_so(U[i,:,:])
+        U_so[i, :, :] = obt_orb_to_so(U[i, :, :])
     return U_so
 
-def convert_tbts_to_frags(tbts, spin_orb = False):
-    '''
+
+def convert_tbts_to_frags(tbts, spin_orb=False):
+    """
     Converts two body terms to fermionic fragments.
-    '''
+    """
     ops = []
     nf = tbts.shape[0]
     for i in range(nf):
-        ops.append(tbt_to_ferm(tbts[i,:,:,:,:],spin_orb))
+        ops.append(tbt_to_ferm(tbts[i, :, :, :, :], spin_orb))
     return ops
 
-def symmetric(M, tol = 1e-8, ret_op = False):
-    '''
+
+def symmetric(M, tol=1e-8, ret_op=False):
+    """
     if ret_op = False, checks whether a given matrix is symmetric.
     if ret_op = True, returns the symmetrc form of the given matrix.
-    '''
+    """
     M_res = np.tril(M) + np.triu(M.T, 1)
-    if ret_op == False:
+    if not ret_op:
         if np.sum(np.abs(M - M_res)) > tol:
             return False
         return True
     else:
         return M_res
 
+
 def check_tbt_symmetry(tbt):
-    '''
+    """
     Returns symmetric form of tbt.
-    '''
+    """
     N = tbt.shape[0] ** 2
-    tbt_res = np.reshape(tbt, (N,N))
+    tbt_res = np.reshape(tbt, (N, N))
     if not symmetric(tbt_res):
         print("Non-symmetric two-body tensor as input for SVD routine, calculations might have errors...")
     else:
-        tbt_res = symmetric(tbt_res, ret_op = True)
+        tbt_res = symmetric(tbt_res, ret_op=True)
     return tbt_res
 
+
 def diagonalizing_tbt(tbt_res):
-    '''
+    """
     Returns diagonal form and unitary rotation to diagonalize tbt_res
-    '''
+    """
     print("Diagonalizing two-body tensor")
     lamda, U = np.linalg.eig(tbt_res)
     ind = np.argsort(np.abs(lamda))[::-1]
     lamda = lamda[ind]
-    U = U[:,ind]
+    U = U[:, ind]
     return lamda, U
 
-def fragmentization(lamda, U, n, tol = 1e-8):
-    '''
+
+def fragmentization(lamda, U, n, tol=1e-8):
+    """
     Returns fragments of tbt
-    '''
+    """
     N = n**2
     L_mats = []
     flags = np.zeros(N)
 
     for i in range(N):
         if abs(lamda[i]) < tol:
-            print("Truncating SVD for coefficients with magnitude smaller or equal to {}, using {} fragments".format(abs(lamda[i]), (i)))
+            print(
+                "Truncating SVD for coefficients with magnitude smaller or equal to {}, using {} fragments".format(
+                    abs(lamda[i]), (i)
+                )
+            )
             break
-        cur_l = np.reshape(U[:, i], (n,n))
+        cur_l = np.reshape(U[:, i], (n, n))
         if not symmetric(cur_l):
             flags[i] = 1
         else:
-            cur_l = symmetric(cur_l, ret_op = True)
+            cur_l = symmetric(cur_l, ret_op=True)
         L_mats.append(cur_l)
     return L_mats, flags
 
 
-def lr_decomp(tbt : np.array, spin_orb=True, tiny=1e-8):
-    '''
+def lr_decomp(tbt: np.array, spin_orb=True, tiny=1e-8):
+    """
     Singular Value Decomposition of the two-body tensor term
-    '''
+    """
     print("Starting SVD routine")
     n = tbt.shape[0]
 
@@ -379,46 +380,49 @@ def lr_decomp(tbt : np.array, spin_orb=True, tiny=1e-8):
     num_ops = len(L_mats)
 
     TBTS = np.zeros((num_ops, n, n, n, n))
-    CARTAN_TBTS = np.zeros(( num_ops, n, n, n, n))
-    U_ARR = np.zeros((num_ops, n,n))
+    CARTAN_TBTS = np.zeros((num_ops, n, n, n, n))
+    U_ARR = np.zeros((num_ops, n, n))
 
     for i in range(num_ops):
         if flags[i] == 0:
             omega_l, U_l = np.linalg.eigh(L_mats[i])
 
-            tbt_svd_CSA = np.zeros((n,n,n,n))
+            tbt_svd_CSA = np.zeros((n, n, n, n))
 
             for j in range(n):
-                for k in range(j,n):
-                    tbt_svd_CSA[j,j,k,k] = omega_l[j]*omega_l[k]
-                    tbt_svd_CSA[k,k,j,j] = tbt_svd_CSA[j,j,k,k]
-
+                for k in range(j, n):
+                    tbt_svd_CSA[j, j, k, k] = omega_l[j] * omega_l[k]
+                    tbt_svd_CSA[k, k, j, j] = tbt_svd_CSA[j, j, k, k]
 
             tbt_svd_CSA = lamda[i] * tbt_svd_CSA
             tbt_svd = unitary_cartan_rotation_from_matrix(U_l, tbt_svd_CSA)
-            TBTS[i,:,:,:,:] = tbt_svd
-            CARTAN_TBTS[i,:,:,:,:] = tbt_svd_CSA
+            TBTS[i, :, :, :, :] = tbt_svd
+            CARTAN_TBTS[i, :, :, :, :] = tbt_svd_CSA
         else:
             if np.sum(np.abs(L_mats[i] + L_mats[i].T)) > tiny:
-                raise TequilaException("SVD operator {} if neither Hermitian or anti-Hermitian, cannot do double factorization into Hermitian fragment!".format(i))
+                raise TequilaException(
+                    "SVD operator {} if neither Hermitian or anti-Hermitian, cannot do double factorization into Hermitian fragment!".format(
+                        i
+                    )
+                )
 
             temp_l = 1j * L_mats[i]
-            cur_l = (temp_l + temp_l.conj().T)/2
+            cur_l = (temp_l + temp_l.conj().T) / 2
             omega_l, U_l = np.linalg.eigh(cur_l)
 
-            tbt_svd_CSA = np.zeros((n,n,n,n))
+            tbt_svd_CSA = np.zeros((n, n, n, n))
 
             for j in range(n):
-                for k in range(j,n):
-                    tbt_svd_CSA[j,j,k,k] = -omega_l[j]*omega_l[k]
-                    tbt_svd_CSA[k,k,j,j] = tbt_svd_CSA[j,j,k,k]
+                for k in range(j, n):
+                    tbt_svd_CSA[j, j, k, k] = -omega_l[j] * omega_l[k]
+                    tbt_svd_CSA[k, k, j, j] = tbt_svd_CSA[j, j, k, k]
 
             tbt_svd_CSA = lamda[i] * tbt_svd_CSA
             tbt_svd = unitary_cartan_rotation_from_matrix(U_l, tbt_svd_CSA)
-            TBTS[i,:,:,:,:] = tbt_svd
-            CARTAN_TBTS[i,:,:,:,:] = tbt_svd_CSA
+            TBTS[i, :, :, :, :] = tbt_svd
+            CARTAN_TBTS[i, :, :, :, :] = tbt_svd_CSA
 
-        U_ARR[i,:,:] = U_l
+        U_ARR[i, :, :] = U_l
     print("Finished SVD routine")
 
     L_ops = []
@@ -428,19 +432,22 @@ def lr_decomp(tbt : np.array, spin_orb=True, tiny=1e-8):
         L_ops.append(lamda[i] * op_1d * op_1d)
     return CARTAN_TBTS, TBTS, L_ops, U_ARR
 
-def unitary_cartan_rotation_from_matrix(Umat, tbt : np.array):
-    '''
+
+def unitary_cartan_rotation_from_matrix(Umat, tbt: np.array):
+    """
     Rotates Cartan tbt using orbital rotation matrix U_mat
-    '''
-    rotated_tbt = np.einsum('al,bl,cm,dm,llmm',Umat,Umat,Umat,Umat,tbt)
+    """
+    rotated_tbt = np.einsum("al,bl,cm,dm,llmm", Umat, Umat, Umat, Umat, tbt)
     return rotated_tbt
 
+
 def qubit_number(op):
-    '''
+    """
     Returns number of qubits in the operator
-    '''
+    """
     return count_qubits(op)
 
+
 def get_occ_no(n_elec, n_qubits):
     """
     Given some molecule, find the reference occupation number state.
@@ -449,21 +456,46 @@ def get_occ_no(n_elec, n_qubits):
     Returns:
         occ_no (str): Occupation no. vector.
     """
-    occ_no = '1'*n_elec + '0'*(n_qubits - n_elec)
+    occ_no = "1" * n_elec + "0" * (n_qubits - n_elec)
 
     return occ_no
 
+
 def n_elec(mol):
-    '''
+    """
     Given some molecule, find the reference occupation number state.
     Args:
         mol (str): H2, LiH, BeH2, H2O, NH3
     Returns:
         Number of electrons (int)
-    '''
-    n_electrons = {'h2': 2, 'lih': 4, 'beh2': 6, 'h2o': 10, 'nh3': 10, 'n2': 14, 'hf':10, 'ch4':10, 'co':14, 'h4':4, 'ch2':8, 'heh':2, 'h6':6, 'nh':8, 'h3':2, 'h4sq':4, 'h2ost':10, 'beh2st':6, 'h2ost2':10, 'beh2st2':6, 'li2frco':2, 'beh2frco':4}
+    """
+    n_electrons = {
+        "h2": 2,
+        "lih": 4,
+        "beh2": 6,
+        "h2o": 10,
+        "nh3": 10,
+        "n2": 14,
+        "hf": 10,
+        "ch4": 10,
+        "co": 14,
+        "h4": 4,
+        "ch2": 8,
+        "heh": 2,
+        "h6": 6,
+        "nh": 8,
+        "h3": 2,
+        "h4sq": 4,
+        "h2ost": 10,
+        "beh2st": 6,
+        "h2ost2": 10,
+        "beh2st2": 6,
+        "li2frco": 2,
+        "beh2frco": 4,
+    }
     return n_electrons[mol.lower()]
 
+
 def create_hamiltonian_in_subspace(indices, Hq, n_qubits):
     """
     Given some basis states, create the Hamiltonian within the span of those basis states.
@@ -479,11 +511,11 @@ def create_hamiltonian_in_subspace(indices, Hq, n_qubits):
     row_idx = []
     col_idx = []
     H_mat_elements = []
-    elements_sum = np.zeros((len(indices),len(indices)))
+    elements_sum = np.zeros((len(indices), len(indices)))
     op_sum = QubitOperator.zero()
     for prog, op in enumerate(Hq):
         op_sum += op
-        if (prog + 1)%350 == 0 or prog == len(Hq.terms) - 1:
+        if (prog + 1) % 350 == 0 or prog == len(Hq.terms) - 1:
             opspar = of.get_sparse_operator(op_sum, n_qubits)
             op_sum = of.QubitOperator.zero()
             for iidx, iindx in enumerate(indices):
@@ -495,9 +527,10 @@ def create_hamiltonian_in_subspace(indices, Hq, n_qubits):
             row_idx.append(iidx)
             col_idx.append(jidx)
             H_mat_elements.append(elements_sum[iidx, jidx])
-    H_mat_sub = sp.sparse.coo_matrix((H_mat_elements, (row_idx, col_idx)), shape = (subspace_dim, subspace_dim))
+    H_mat_sub = sp.sparse.coo_matrix((H_mat_elements, (row_idx, col_idx)), shape=(subspace_dim, subspace_dim))
     return H_mat_sub
 
+
 def get_jw_cisd_basis_states(n_elec, n_qubits):
     """
     Given some molecule, find the all BK basis vectors that correspond to occupation numbers that are achieved by single and double excitations.
@@ -511,6 +544,7 @@ def get_jw_cisd_basis_states(n_elec, n_qubits):
     indices = get_jw_cisd_basis_states_wrap(ref_occ_nos, n_qubits)
     return indices
 
+
 def get_jw_cisd_basis_states_wrap(ref_occ_nos, n_qubits):
     """
     Given some occupation number, find the all other occupation numbers that are achieved by single and double excitations.
@@ -522,27 +556,28 @@ def get_jw_cisd_basis_states_wrap(ref_occ_nos, n_qubits):
 
     indices = [find_index(get_jw_basis_states(ref_occ_nos))]
     for occidx, occ_orbitals in enumerate(ref_occ_nos):
-        if occ_orbitals == '1':
+        if occ_orbitals == "1":
             annihilated_state = list(ref_occ_nos)
-            annihilated_state[occidx] = '0'
-            #Singles
+            annihilated_state[occidx] = "0"
+            # Singles
             for virtidx, virtual_orbs in enumerate(ref_occ_nos):
-                if virtual_orbs == '0':
+                if virtual_orbs == "0":
                     new_state = annihilated_state[:]
-                    new_state[virtidx] = '1'
-                    indices.append(find_index(get_jw_basis_states(''.join(new_state))))
-                    #Doubles
-                    for occ2idx in range(occidx +1, n_qubits):
-                        if ref_occ_nos[occ2idx] == '1':
+                    new_state[virtidx] = "1"
+                    indices.append(find_index(get_jw_basis_states("".join(new_state))))
+                    # Doubles
+                    for occ2idx in range(occidx + 1, n_qubits):
+                        if ref_occ_nos[occ2idx] == "1":
                             annihilated_state_double = new_state[:]
-                            annihilated_state_double[occ2idx] = '0'
-                            for virt2idx in range(virtidx +1, n_qubits):
-                                if ref_occ_nos[virt2idx] == '0':
+                            annihilated_state_double[occ2idx] = "0"
+                            for virt2idx in range(virtidx + 1, n_qubits):
+                                if ref_occ_nos[virt2idx] == "0":
                                     new_state_double = annihilated_state_double[:]
-                                    new_state_double[virt2idx] = '1'
-                                    indices.append(find_index(get_jw_basis_states(''.join(new_state_double))))
+                                    new_state_double[virt2idx] = "1"
+                                    indices.append(find_index(get_jw_basis_states("".join(new_state_double))))
     return indices
 
+
 def find_index(basis_state):
     """
     Given some qubit/fermionic basis state, find the index of the a wavefunction that corresponds to that array.
@@ -554,10 +589,11 @@ def find_index(basis_state):
     index = 0
     n_qubits = len(basis_state)
     for j in range(n_qubits):
-        index += int(basis_state[j])*2**(n_qubits - j - 1)
+        index += int(basis_state[j]) * 2 ** (n_qubits - j - 1)
 
     return index
 
+
 def get_jw_basis_states(occ_no_list):
     """
     Implementation from arXiv:quant-ph/0003137 and https://doi.org/10.1021/acs.jctc.8b00450. Given some reference occupation no's in the fermionic space, find the corresponding BK basis state in the qubit space.
@@ -568,14 +604,15 @@ def get_jw_basis_states(occ_no_list):
     """
     jw_list = []
     for occ_no in occ_no_list:
-        qubit_state = np.array(list(occ_no), dtype = int)
+        qubit_state = np.array(list(occ_no), dtype=int)
         jw_list.append(qubit_state)
     return jw_list
 
+
 def expectation_value(op, psi, n, trunc=False):
-    '''
+    """
     Calculates expectation of op over psi.
-    '''
+    """
     opq = jordan_wigner(op)
     if trunc is False:
         e_val = expectation(get_sparse_operator(opq, n_qubits=n), psi)
@@ -583,86 +620,103 @@ def expectation_value(op, psi, n, trunc=False):
         e_val = evu.op_ev_multiple_bases(opq, psi[0], psi[1], n)
     return real_round(e_val)
 
-def variance_value(op, psi, n, trunc=False, neg_tol = 1e-7):
-    '''
+
+def variance_value(op, psi, n, trunc=False, neg_tol=1e-7):
+    """
     Calculates variance of op over psi.
-    '''
+    """
     opq = jordan_wigner(op)
     if trunc is False:
         var_val = variance(get_sparse_operator(opq, n_qubits=n), psi)
     else:
-        var_val = evu.op_ev_multiple_bases(opq * opq, psi[0], psi[1], n) - evu.op_ev_multiple_bases(opq, psi[0], psi[1], n) ** 2
+        var_val = (
+            evu.op_ev_multiple_bases(opq * opq, psi[0], psi[1], n)
+            - evu.op_ev_multiple_bases(opq, psi[0], psi[1], n) ** 2
+        )
     var_val = real_round(var_val)
     if -neg_tol <= var_val < 0:
         var_val = 0
     if var_val < -neg_tol:
-        raise TequilaException('Variance of an observable should not be negative')
+        raise TequilaException("Variance of an observable should not be negative")
     return var_val
 
+
 def real_round(x, tol=1e-10):
-    '''
+    """
     Returns real part of complex numbers if the imaginary part is negligible.
-    '''
-    if abs(x.imag)/abs(x) >= tol:
-        print("Warning, rounding x={} to abs(x). Complex component is above tolerance (relative magnitude: {:.2f})".format(x, abs(x.imag)/abs(x)))
+    """
+    if abs(x.imag) / abs(x) >= tol:
+        print(
+            "Warning, rounding x={} to abs(x). Complex component is above tolerance (relative magnitude: {:.2f})".format(
+                x, abs(x.imag) / abs(x)
+            )
+        )
         return abs(x)
     return x.real
 
+
 def get_E(psi, n, n_qubits, trunc=False):
-    '''
+    """
     Returns the dictionary of one electron excitations over psi
-    '''
+    """
     gEd = partial(get_E_dummy, psi, n, n_qubits, trunc)
     with mp.Pool(mp.cpu_count()) as pool:
-        sq = pool.map(gEd, range(n ** 2))
+        sq = pool.map(gEd, range(n**2))
         pool.close()
         pool.join()
     return np.array(sq)
 
+
 def get_E_dummy(psi, n, n_qubits, trunc, ind):
-    '''
+    """
     Returns the expectation value of one electron excitation over psi
-    '''
+    """
     j = ind % n
     i = ind // n
     op = FermionOperator(((i, 1), (j, 0)), coefficient=1.0)
     return expectation_value(op, psi, n_qubits, trunc)
 
+
 def get_EE(psi, n, n_qubits, trunc=False):
-    '''
+    """
     Returns the dictionary value of two electron excitations over psi
-    '''
+    """
     gEEd = partial(get_EE_dummy, psi, n, n_qubits, trunc)
     with mp.Pool(mp.cpu_count()) as pool:
-        sq = pool.map(gEEd, range(n ** 4))
+        sq = pool.map(gEEd, range(n**4))
         pool.close()
         pool.join()
     return np.array(sq)
 
+
 def get_EE_dummy(psi, n, n_qubits, trunc, ind):
-    '''
+    """
     Returns the expectation value of two electron excitation over psi
-    '''
+    """
     l = ind % n
-    k = ind % n ** 2 // n
-    j = ind % n ** 3 // n ** 2
-    i = ind // n ** 3
+    k = ind % n**2 // n
+    j = ind % n**3 // n**2
+    i = ind // n**3
     op = FermionOperator(((i, 1), (j, 0), (k, 1), (l, 0)), coefficient=1.0)
     return expectation_value(op, psi, n_qubits, trunc=trunc)
 
+
 def reorganize(n, ev_dict_E, ev_dict_EE):
-    '''
+    """
     -----------
-    '''
-    ev_dict_ob_ob = np.zeros([n,n,n,n])
+    """
+    ev_dict_ob_ob = np.zeros([n, n, n, n])
     for i, j, k, l in product(range(n), repeat=4):
-        ev_dict_ob_ob[i, j, k, l] = ev_dict_EE[(n**3) * (i) + (n**2) * (j) + n * (k) + l] - ev_dict_E[n * (i) + j] * ev_dict_E[n * (k) + l]
+        ev_dict_ob_ob[i, j, k, l] = (
+            ev_dict_EE[(n**3) * (i) + (n**2) * (j) + n * (k) + l] - ev_dict_E[n * (i) + j] * ev_dict_E[n * (k) + l]
+        )
     return ev_dict_ob_ob
 
+
 def compute_covk(op1, op2, psi, n_qubits, trunc=False):
-    '''
+    """
     ---------------------
-    '''
+    """
     cko = partial(covk_one, op1, op2, psi, n_qubits, trunc)
     length = len(op1)
     with mp.Pool(mp.cpu_count()) as pool:
@@ -671,17 +725,19 @@ def compute_covk(op1, op2, psi, n_qubits, trunc=False):
         pool.join()
     return np.array(covs)
 
+
 def covk_one(op1, op2, psi, n_qubits, trunc, ind):
-    '''
+    """
     ----------------------
-    '''
+    """
     cov = covariance(op1[ind], op2, psi, n_qubits, trunc) + covariance(op2, op1[ind], psi, n_qubits, trunc)
     return cov
 
+
 def covariance(op1, op2, psi, n_qubits, trunc):
-    '''
+    """
     Returns covariance between op1 and op2
-    '''
+    """
     op1q = of.jordan_wigner(op1)
     op2q = of.jordan_wigner(op2)
 
@@ -698,18 +754,18 @@ def covariance(op1, op2, psi, n_qubits, trunc):
         exp_op2 = evu.op_ev_multiple_bases(op2q, psi[0], psi[1], n_qubits)
     return cross - exp_op1 * exp_op2
 
-def covariance_ob_ob(obt1, obt2, ev_dict_ob_ob):
-    '''
 
-    '''
+def covariance_ob_ob(obt1, obt2, ev_dict_ob_ob):
+    """ """
     my_cov = 0.0 + 0.0j
-    my_cov = np.einsum('ij,kl,ijkl',obt1, obt2, ev_dict_ob_ob)
+    my_cov = np.einsum("ij,kl,ijkl", obt1, obt2, ev_dict_ob_ob)
     return my_cov
 
+
 def fff_1_iter(obt, tbts, var, c0, ck, fff_var):
-    '''
+    """
     Computes a single iteration of FFF optimization (arXiv:2208.14490v3 - Section 2.2)
-    '''
+    """
     m0 = compute_meas_alloc(var, obt, tbts, fff_var.nq, fff_var.mix)
     lambda_opt = compute_lambda_optimum(fff_var.coo, c0, ck, m0, fff_var.nf, fff_var.n)
     new_obt, new_tbts = modify_ops(obt, tbts, lambda_opt, fff_var.o_t, fff_var.nf, fff_var.n, fff_var.uops)
@@ -717,10 +773,11 @@ def fff_1_iter(obt, tbts, var, c0, ck, fff_var):
     new_c0, new_ck = modify_c(fff_var.coo, c0, ck, lambda_opt, fff_var.nf, fff_var.n)
     return new_obt, new_tbts, new_var, new_c0, new_ck
 
+
 def compute_lambda_optimum(Coo, C0, Ck, m0, nf, n):
-    '''
+    """
     Computes the optimum value of lamda
-    '''
+    """
     symCoo = np.zeros_like(Coo)
     diagCoo = np.zeros_like(Coo)
     mat = np.zeros_like(Coo)
@@ -728,63 +785,65 @@ def compute_lambda_optimum(Coo, C0, Ck, m0, nf, n):
     nall = Coo.shape[0]
     for i in range(nall):
         for j in range(i, nall):
-            symCoo[i,j] = Coo[i,j] + Coo[j,i]
-            symCoo[j,i] = symCoo[i,j]
+            symCoo[i, j] = Coo[i, j] + Coo[j, i]
+            symCoo[j, i] = symCoo[i, j]
     for k in range(nf):
         for p in range(n):
             for q in range(n):
                 ind1 = n * k + p
                 ind2 = n * k + q
-                diagCoo[ind1, ind2] = symCoo[ind1, ind2]/m0[k + 1]
-    mat = (1/m0[0]) * symCoo + diagCoo
+                diagCoo[ind1, ind2] = symCoo[ind1, ind2] / m0[k + 1]
+    mat = (1 / m0[0]) * symCoo + diagCoo
     for k in range(nf):
         for p in range(n):
             ind = n * k + p
-            vec[ind] = Ck[ind]/m0[k + 1]
-    vec = vec - (1/m0[0]) * C0
+            vec[ind] = Ck[ind] / m0[k + 1]
+    vec = vec - (1 / m0[0]) * C0
     lam = solve_Axb(mat, vec)
     return lam
 
+
 def var_avg(n_qubits):
-    """ Haar average variance of a Pauli product.
-    """
-    return 1. - 1. / ( 2 ** n_qubits  + 1 )
+    """Haar average variance of a Pauli product."""
+    return 1.0 - 1.0 / (2**n_qubits + 1)
+
 
 def get_avg_variances(ops, n_qubits):
-    """ Compute Haar average variances of ops.
-    """
+    """Compute Haar average variances of ops."""
     return np.array(list(map(lambda x: get_avg_variance(x, n_qubits), ops)))
 
+
 def get_avg_variance(op, n_qubits):
-    """ Compute Haar average variance of op.
-    """
+    """Compute Haar average variance of op."""
     pws = get_pauliword_list(jordan_wigner(op))
     c_sq = np.sum(list(map(lambda x: np.abs(evu.get_pauli_word_coefficient(x)) ** 2, pws)))
     return c_sq * var_avg(n_qubits)
 
+
 def get_pauliword_list(H: QubitOperator):
-    """Obtain a list of pauli words in H.
-    """
+    """Obtain a list of pauli words in H."""
     pws = []
     for pw, val in H.terms.items():
-        if len(pw) != 0: pws.append(QubitOperator(term=pw, coefficient=val))
+        if len(pw) != 0:
+            pws.append(QubitOperator(term=pw, coefficient=val))
     return pws
 
 
 def solve_Axb(A, b):
-    '''
+    """
     Provides asolution frox x, Ax = b.
-    '''
+    """
     b_tmp = np.zeros((len(b), 1))
-    b_tmp[:,0] = b
+    b_tmp[:, 0] = b
     sol = np.linalg.lstsq(A, b_tmp, rcond=None)
     x0 = sol[0]
     return x0.T[0]
 
+
 def modify_ops(obt, tbts, lambda_opt, O_t, nf, n, uops):
-    '''
+    """
     Computes new values of obt and tbt after a single FFF iteration
-    '''
+    """
     ntmp = obt.shape[0]
     new_tbts = np.zeros([nf, ntmp, ntmp, ntmp, ntmp])
     sig_o = np.zeros([ntmp, ntmp])
@@ -794,37 +853,40 @@ def modify_ops(obt, tbts, lambda_opt, O_t, nf, n, uops):
             ind = n * i + j
             obt_tmp += lambda_opt[ind] * O_t[i, j, :, :]
         sig_o += obt_tmp
-        new_tbts[i,:,:,:,:] = tbts[i,:,:,:,:] - my_obt_to_tbt(obt_tmp,uops[i,:,:])
+        new_tbts[i, :, :, :, :] = tbts[i, :, :, :, :] - my_obt_to_tbt(obt_tmp, uops[i, :, :])
     new_obt = obt + sig_o
     return new_obt, new_tbts
 
+
 def my_obt_to_tbt(obt, uop):
-    '''
+    """
     Converts the repartioned one body term into two body terms.
-    '''
+    """
     nsize = obt.shape[0]
     rot_obt = np.zeros([nsize, nsize])
     tbt_from_obt = np.zeros([nsize, nsize, nsize, nsize])
-    rot_obt = np.einsum('pa,kb,pk',np.conjugate(uop),uop,obt)
-    if np.sum(np.abs(np.diag(np.diag(rot_obt)) - rot_obt))  > 1e-5:
+    rot_obt = np.einsum("pa,kb,pk", np.conjugate(uop), uop, obt)
+    if np.sum(np.abs(np.diag(np.diag(rot_obt)) - rot_obt)) > 1e-5:
         print("Warning:", np.sum(np.abs(np.diag(np.diag(rot_obt)) - rot_obt)))
-    tbt_from_obt = np.einsum('al,bl,cl,dl,ll',uop, np.conjugate(uop), uop, np.conjugate(uop), rot_obt)
+    tbt_from_obt = np.einsum("al,bl,cl,dl,ll", uop, np.conjugate(uop), uop, np.conjugate(uop), rot_obt)
     return tbt_from_obt
 
+
 def modify_var(var, coo, c0, ck, lam, n, tol=1e-10):
-    '''
+    """
     Computes the variances of the repartitioned fragments
-    '''
+    """
     nvar = len(var)
     new_var = np.zeros(len(var))
     delta_var1 = 0.0
     for l1 in range(len(lam)):
         for l2 in range(len(lam)):
-            delta_var1 += lam[l1] * lam[l2] * coo[l1,l2]
+            delta_var1 += lam[l1] * lam[l2] * coo[l1, l2]
         delta_var1 += lam[l1] * c0[l1]
     new_var[0] = var[0] + delta_var1
-    if new_var[0] < tol: new_var[0] = 0.
-    for k in range(nvar-1):
+    if new_var[0] < tol:
+        new_var[0] = 0.0
+    for k in range(nvar - 1):
         delta_var_k = 0.0
         for p in range(n):
             ind1 = n * k + p
@@ -832,14 +894,16 @@ def modify_var(var, coo, c0, ck, lam, n, tol=1e-10):
                 ind2 = n * k + q
                 delta_var_k += lam[ind1] * lam[ind2] * coo[ind1, ind2]
             delta_var_k -= lam[ind1] * ck[ind1]
-        new_var[k+1] = var[k+1] + delta_var_k
-        if new_var[k+1] < tol: new_var[k+1] = 0.
+        new_var[k + 1] = var[k + 1] + delta_var_k
+        if new_var[k + 1] < tol:
+            new_var[k + 1] = 0.0
     return new_var
 
+
 def modify_c(coo, c0, ck, lam, nf, n):
-    '''
+    """
     Computes the covariances of the repartitioned fragments
-    '''
+    """
     new_c0 = np.copy(c0)
     new_ck = np.copy(ck)
     for ind1 in range(len(lam)):
@@ -853,28 +917,30 @@ def modify_c(coo, c0, ck, lam, nf, n):
                 new_ck[ind1] -= coo[ind1, ind2] * lam[ind2] + coo[ind2, ind1] * lam[ind2]
     return new_c0, new_ck
 
+
 def compute_meas_alloc(varbs, obt=None, tbts=None, n_qubits=None, mix=0.0):
-    '''
+    """
     Computes the measurement allocations based on the variances of repartitioned fragments.
-    '''
+    """
     if mix > 1e-6:
         all_ops = [obt_to_ferm(obt, True)]
         ops = convert_tbts_to_frags(tbts, True)
         for i in range(len(ops)):
             all_ops.append(ops[i])
         avg_vars = get_avg_variances(all_ops, n_qubits)
-        vtmp = mix * avg_vars + (1-mix) * varbs
+        vtmp = mix * avg_vars + (1 - mix) * varbs
     else:
         vtmp = varbs
     sqrt_vars = np.sqrt(vtmp)
-    meas_alloc = sqrt_vars/np.sum(sqrt_vars)
+    meas_alloc = sqrt_vars / np.sum(sqrt_vars)
     for i in range(len(meas_alloc)):
         if meas_alloc[i] < 1e-6:
             meas_alloc[i] = 1e-6
-    return np.real( meas_alloc/np.sum(meas_alloc))
+    return np.real(meas_alloc / np.sum(meas_alloc))
+
 
 def depth_eff_order_mf(N):
-    '''
+    """
     Returns index ordering for linear depth circuit
 
     For example N = 6 gives elimination order
@@ -884,51 +950,52 @@ def depth_eff_order_mf(N):
     [ 3.  8. 12.  0.  0.  0.]
     [ 2.  6. 11. 14.  0.  0.]
     [ 1.  4.  9. 13. 15.  0.]
-    '''
+    """
     l = []
-    for c in range(0, N-1):
+    for c in range(0, N - 1):
         for r in range(1, N):
             if r - c > 0:
-                l.append([r, c, 2*c - r + N])
+                l.append([r, c, 2 * c - r + N])
     l.sort(key=lambda x: x[2])
     return [(a[0], a[1]) for a in l]
 
-def get_orb_rot(U, qubit_list = [], method = 'short', tol = 1e-12):
-    '''
+
+def get_orb_rot(U, qubit_list=[], method="short", tol=1e-12):
+    """
     Construct sequence of orbital rotations that implement mean-field unitary given by NxN unitary U
     Currently supported only for real U
-    '''
-    
+    """
+
     N = len(U)
     C = tq.QCircuit()
-    
+
     if qubit_list == []:
         qubit_list = list(range(N))
-    
-    assert len(qubit_list) >= len(U), 'Insufficient qubits for orbital rotation' #check if sufficient qubits
-    
+
+    assert len(qubit_list) >= len(U), "Insufficient qubits for orbital rotation"  # check if sufficient qubits
+
     U[abs(U) < tol] = 0
 
-    if method == 'naive':
+    if method == "naive":
         theta_list, phi_list = given_rotation(U, tol)
-    elif method == 'short':
+    elif method == "short":
         ordering = depth_eff_order_mf(N)
         theta_list, phi_list = given_rotation(U, tol, ordering)
-    
-    #filter
+
+    # filter
     theta_list_new = []
     for i, theta in enumerate(theta_list):
-        if abs(theta[0] % (2*np.pi)) > tol:
+        if abs(theta[0] % (2 * np.pi)) > tol:
             theta_list_new.append(theta)
-    
+
     phi_list_new = []
     for i, phi in enumerate(phi_list):
         if abs(phi[0]) > tol:
             phi_list_new.append(phi)
-    
+
     for phi in phi_list_new:
         C += n_rotation(qubit_list[phi[1]], phi[0])
-    
+
     gates = []
     for theta in theta_list_new:
         gates.append(orbital_rotation(qubit_list[theta[1]], qubit_list[theta[2]], -theta[0]))
@@ -938,25 +1005,32 @@ def get_orb_rot(U, qubit_list = [], method = 'short', tol = 1e-12):
         C += gate
     return C
 
+
 def orbital_rotation(i, j, theta):
-    '''
+    """
     Implements exp(theta(a^_i a_j - a^_j a_i))
     Right now restricted to |i-j| <= 1 and jordan wigner transform.
-    '''
-    if abs(i-j) <= 1:
-        return tq.gates.CNOT(control=i, target=j) + tq.gates.Ry(angle=2*theta, target=i, control=j) + tq.gates.CNOT(control=i, target=j)
+    """
+    if abs(i - j) <= 1:
+        return (
+            tq.gates.CNOT(control=i, target=j)
+            + tq.gates.Ry(angle=2 * theta, target=i, control=j)
+            + tq.gates.CNOT(control=i, target=j)
+        )
+
 
 def n_rotation(i, phi):
-    return tq.gates.Rz(angle = phi, target=i)
+    return tq.gates.Rz(angle=phi, target=i)
 
-def given_rotation(U, tol = 1e-12, ordering = None):
-    '''
+
+def given_rotation(U, tol=1e-12, ordering=None):
+    """
     Decomposes the Unitary into a set of Rz by angle phi and Givens Rotations by angle theta.
     Input:
     U (np.array): Rotation matrix
     tol: tolerance for U elements
-    '''
-    
+    """
+
     U[abs(U) < tol] = 0
     n = U.shape[0]
 
@@ -964,33 +1038,34 @@ def given_rotation(U, tol = 1e-12, ordering = None):
     phi = []
     if ordering is None:
         for c in range(n):
-            for r in range(n-1, c, -1):
-                t = np.arctan2(-U[r,c], U[r-1,c])
-                theta.append((t, r, r-1))
-                
-                g = givens_matrix(n,r,r-1,t)
+            for r in range(n - 1, c, -1):
+                t = np.arctan2(-U[r, c], U[r - 1, c])
+                theta.append((t, r, r - 1))
+
+                g = givens_matrix(n, r, r - 1, t)
                 U = np.dot(g, U)
     else:
         for r, c in ordering:
-            t = np.arctan2(-U[r,c], U[r-1,c])
-            theta.append((t, r, r-1))
-            
-            g = givens_matrix(n,r,r-1,t)
+            t = np.arctan2(-U[r, c], U[r - 1, c])
+            theta.append((t, r, r - 1))
+
+            g = givens_matrix(n, r, r - 1, t)
             U = np.dot(g, U)
-    
+
     for i in range(n):
-        ph = np.angle(U[i,i])
+        ph = np.angle(U[i, i])
         phi.append((ph, i))
-        
+
     return theta, phi
 
-def givens_matrix(n, p, q, theta): #verified
-    '''
+
+def givens_matrix(n, p, q, theta):  # verified
+    """
     Returns the n dimension givens rotation matrix by theta between rows p and q.
-    '''
+    """
     g = np.eye(n)
-    g[p,p] = np.cos(theta)
-    g[q,q] = np.cos(theta)
-    g[p,q] = np.sin(theta)
-    g[q,p] = - np.sin(theta)
+    g[p, p] = np.cos(theta)
+    g[q, q] = np.cos(theta)
+    g[p, q] = np.sin(theta)
+    g[q, p] = -np.sin(theta)
     return g