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pre-commit-ci[bot] committed Mar 18, 2024
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6 changes: 3 additions & 3 deletions src/qibochem/ansatz/__init__.py
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Original file line number Diff line number Diff line change
@@ -1,12 +1,12 @@
from qibochem.ansatz.basis_rotation import (
basis_rotation_gates,
basis_rotation_layout,
br_circuit,
givens_qr_decompose,
givens_rotation_gate,
givens_rotation_parameters,
swap_matrices,
unitary_rot_matrix,
givens_qr_decompose,
basis_rotation_layout,
basis_rotation_gates,
)
from qibochem.ansatz.hardware_efficient import hea
from qibochem.ansatz.hf_reference import bk_matrix, bk_matrix_power2, hf_circuit
Expand Down
113 changes: 56 additions & 57 deletions src/qibochem/ansatz/basis_rotation.py
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Original file line number Diff line number Diff line change
Expand Up @@ -5,9 +5,10 @@
import numpy as np
from openfermion.linalg.givens_rotations import givens_decomposition
from qibo import gates, models
from qibochem.ansatz import ucc
from scipy.linalg import expm

from qibochem.ansatz import ucc

# Helper functions


Expand All @@ -24,15 +25,15 @@ def unitary_rot_matrix(parameters, occ_orbitals, virt_orbitals, orbital_pairs=No
conserve_spin: (optional) in the case where orbital pairs are unspecified, they are generated
from ucc.generate_excitations for singles excitations. If True, only singles
excitations with spin conserved are considered
Returns:
Returns:
exp(k): Unitary matrix of Givens rotations, obtained by matrix exponential of skew-symmetric
kappa matrix
"""
n_orbitals = len(occ_orbitals) + len(virt_orbitals)
kappa = np.zeros((n_orbitals, n_orbitals))
if orbital_pairs == None:
# Get all possible (occ, virt) pairs
#orbital_pairs = [(_o, _v) for _o in occ_orbitals for _v in virt_orbitals]
# orbital_pairs = [(_o, _v) for _o in occ_orbitals for _v in virt_orbitals]
orbital_pairs = ucc.generate_excitations(1, occ_orbitals, virt_orbitals, conserve_spin=conserve_spin)
# occ/occ and virt/virt orbital mixing doesn't change the energy, so can ignore
for _i, (_occ, _virt) in enumerate(orbital_pairs):
Expand Down Expand Up @@ -115,14 +116,14 @@ def givens_rotation_gate(n_qubits, orb1, orb2, theta):
circuit: Qibo Circuit object representing a Givens rotation between orb1 and orb2
"""
# Define 2x2 sqrt(iSwap) matrix
#iswap_mat = np.array([[1.0, 1.0j], [1.0j, 1.0]]) / np.sqrt(2.0)
# iswap_mat = np.array([[1.0, 1.0j], [1.0j, 1.0]]) / np.sqrt(2.0)
# Build and add the gates to circuit
circuit = models.Circuit(n_qubits)
#circuit.add(gates.GeneralizedfSim(orb1, orb2, iswap_mat, 0.0, trainable=False))
# circuit.add(gates.GeneralizedfSim(orb1, orb2, iswap_mat, 0.0, trainable=False))
circuit.add(gates.SiSWAP(orb1, orb2))
circuit.add(gates.RZ(orb1, -theta))
circuit.add(gates.RZ(orb2, theta + np.pi))
#circuit.add(gates.GeneralizedfSim(orb1, orb2, iswap_mat, 0.0, trainable=False))
# circuit.add(gates.GeneralizedfSim(orb1, orb2, iswap_mat, 0.0, trainable=False))
circuit.add(gates.SiSWAP(orb1, orb2))
circuit.add(gates.RZ(orb1, np.pi, trainable=False))
return circuit
Expand Down Expand Up @@ -160,7 +161,8 @@ def br_circuit(n_qubits, parameters, n_occ):

# clements qr routines

def givens_qr_decompose(U):

def givens_qr_decompose(U):
r"""
Clements scheme QR decompose a unitary matrix U using Givens rotations
see arxiv:1603.08788
Expand All @@ -173,7 +175,7 @@ def givens_qr_decompose(U):

def move_step(U, row, col, row_change, col_change):
"""
internal function to move a step in Givens QR decomposition of
internal function to move a step in Givens QR decomposition of
unitary rotation matrix
"""
row += row_change
Expand All @@ -182,7 +184,7 @@ def move_step(U, row, col, row_change, col_change):

def row_op(U, row, col):
"""
internal function to zero out a row using Givens rotation
internal function to zero out a row using Givens rotation
with angle z
"""
Uc = U.copy()
Expand All @@ -191,15 +193,15 @@ def row_op(U, row, col):
z = np.arctan2(-Uc[row][col], Uc[srow][scol])
temp_srow = Uc[srow, :]
temp_row = Uc[row, :]
new_srow = np.cos(z)*temp_srow - np.sin(z)*temp_row
new_row = np.sin(z)*temp_srow + np.cos(z)*temp_row
new_srow = np.cos(z) * temp_srow - np.sin(z) * temp_row
new_row = np.sin(z) * temp_srow + np.cos(z) * temp_row
Uc[srow, :] = new_srow
Uc[row, :] = new_row
return z, Uc

def col_op(U, row, col):
"""
internal function to zero out a column using Givens rotation
internal function to zero out a column using Givens rotation
with angle z
"""
Uc = U.copy()
Expand All @@ -208,23 +210,22 @@ def col_op(U, row, col):
z = np.arctan2(-Uc[row][col], Uc[srow][scol])
temp_scol = Uc[:, scol]
temp_col = Uc[:, col]
new_scol = np.cos(z)*temp_scol - np.sin(z)*temp_col
new_col = np.sin(z)*temp_scol + np.cos(z)*temp_col
new_scol = np.cos(z) * temp_scol - np.sin(z) * temp_col
new_col = np.sin(z) * temp_scol + np.cos(z) * temp_col
Uc[:, scol] = new_scol
Uc[:, col] = new_col
return z, Uc


N = len(U[0])

z_array = []

# start QR from bottom left element
row = N-1
row = N - 1
col = 0
z, U = col_op(U, row, col)
z_array.append(z)
# traverse the U matrix in diagonal-zig-zag manner until the main
# traverse the U matrix in diagonal-zig-zag manner until the main
# diagonal is reached
# if move = up, do a row op
# if move = diagonal-down-right, do a row op
Expand All @@ -234,11 +235,11 @@ def col_op(U, row, col):
U, row, col = move_step(U, row, col, -1, 0)
z, U = row_op(U, row, col)
z_array.append(z)
while row < N-1:
while row < N - 1:
U, row, col = move_step(U, row, col, 1, 1)
z, U = row_op(U, row, col)
z_array.append(z)
if col != N-2:
if col != N - 2:
U, row, col = move_step(U, row, col, 0, 1)
z, U = col_op(U, row, col)
z_array.append(z)
Expand All @@ -258,23 +259,23 @@ def basis_rotation_layout(N):
Args:
N: number of qubits/modes
Returns:
A: NxN matrix, with -1 being null, 0 is the control and integers
1 or greater being the index for angles in clements QR decomposition of
the unitary matrix representing the unitary transforms that
A: NxN matrix, with -1 being null, 0 is the control and integers
1 or greater being the index for angles in clements QR decomposition of
the unitary matrix representing the unitary transforms that
rotate the basis
"""

def move_step(A, row, col, row_change, col_change):
"""
internal function to move a step in gate layout of br circuit
"""
internal function to move a step in gate layout of br circuit
"""
row += row_change
col += col_change
return A, row, col, updown

def check_top(A, row, col, row_change, col_change):
"""
check if we are at the top of layout matrix,
check if we are at the top of layout matrix,
return false if we are at the top, i.e. row == 1
(row 0 is not assigned any operation; just control)
"""
Expand All @@ -288,32 +289,30 @@ def check_bottom(A, row, col, row_change, col_change):
"""
N = len(A)
move_step(A, row, col, row_change, col_change)
return row < N-1
return row < N - 1

def jump_right(A, row, col, updown):
"""
"""
""" """
N = len(A)
row = N-2-col
col = N-1
row = N - 2 - col
col = N - 1
updown = -1
return A, row, col, updown
return A, row, col, updown

def jump_left(A, row, col, updown):
N = len(A)
row = N+1-col
row = N + 1 - col
col = 0
updown = 1
return A, row, col, updown

def assign_element(A, row, col, k):
A[row-1][col] = 0
A[row - 1][col] = 0
A[row][col] = k
return A, row, col

nangles = (N-1) * N // 2 # half-triangle
A = np.full([N,N], -1, dtype=int)
nangles = (N - 1) * N // 2 # half-triangle
A = np.full([N, N], -1, dtype=int)

# first step
row = 1
Expand All @@ -324,28 +323,28 @@ def assign_element(A, row, col, k):
updown = 1

while k <= nangles:

if updown == 1:
if check_top(A, row, col, -1, 1):
A, row, col, updown = move_step(A, row, col, -1, 1)
A, row, col = assign_element(A, row, col, k)
else: # jump
#print('jump_right')
else: # jump
# print('jump_right')
A, row, col, updown = jump_right(A, row, col, updown)
A, row, col = assign_element(A, row, col, k)
elif updown == -1:
if check_bottom(A, row, col, 1, -1):
A, row, col, updown = move_step(A, row, col, 1, -1)
A, row, col = assign_element(A, row, col, k)
else: #jump
#print('jump left')
else: # jump
# print('jump left')
A, row, col, updown = jump_left(A, row, col, updown)
A, row, col = assign_element(A, row, col, k)
else:
raise ValueError('Bad direction')
raise ValueError("Bad direction")

#print(row, col)
k+= 1
# print(row, col)
k += 1

return A

Expand All @@ -354,13 +353,13 @@ def basis_rotation_gates(A, z_array, parameters):
r"""
places the basis rotation gates on circuit in the order of Clements scheme QR decomposition
Args:
A:
NxN matrix, with -1 being null, 0 is the control and integers
1 or greater being the index for angles in clements QR decomposition of
the unitary matrix representing the unitary transforms that
A:
NxN matrix, with -1 being null, 0 is the control and integers
1 or greater being the index for angles in clements QR decomposition of
the unitary matrix representing the unitary transforms that
rotate the basis
z_array:
array of givens rotation angles in order of traversal from
z_array:
array of givens rotation angles in order of traversal from
QR decomposition
parameters:
array of parameters in order of traversal from QR decomposition
Expand All @@ -371,13 +370,13 @@ def basis_rotation_gates(A, z_array, parameters):
N = len(A[0])
gate_list = []

#
#
for j in range(N):
for i in range(N):
if A[i][j] == 0:
print('CRY', i, i+1, j, z_array[A[i+1][j]-1])
gate_list.append(gates.CNOT(i+1,i))
gate_list.append(gates.CRY(i,i+1,z_array[A[i+1][j]-1]))
gate_list.append(gates.CNOT(i+1,i))
return gate_list
print("CRY", i, i + 1, j, z_array[A[i + 1][j] - 1])
gate_list.append(gates.CNOT(i + 1, i))
gate_list.append(gates.CRY(i, i + 1, z_array[A[i + 1][j] - 1]))
gate_list.append(gates.CNOT(i + 1, i))

return gate_list

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