read_general
概要
この関数は関数read_jwをベースとして改良し、OpenfermionによるJordan-Wigner変換結果のみならず、Bravyi-Kitaev変換結果に対しても係数及びPauli演算子の情報を読み取るものである
汎用性の観点から今後はこちらの関数の使用を推奨する
引数一覧
argument name |
type |
role |
|---|---|---|
jw_inf |
list(elements:str) |
OpenfermionによるJordan-Wigner変換もしくはBravyi-Kitaev変換結果 |
戻り値
num_list（list）:引数のうち係数に関する情報を格納したlist
各要素はcomplex型をとる
ope_list（list）:引数のうちPauli行列積に関する情報を格納したlist
各要素はstr型をとる
Python code
def read_general(jw_inf):
"""
This function reads out the coefficients and Pauli matrix product information from the results of the Jordan–Wigner and Bravyi–Kitaev transformations performed using OpenFermion.
Parameters:
jw_inf: the results of the Jordan–Wigner and Bravyi–Kitaev transformations performed using OpenFermion
Returns:
(list, list): The coefficients information and Pauli matrix product information.
"""
# Local Values
num_list = [] # A list to store the results of the reading process for coefficients
ope_list = [] # A list to store the results of the reading process for Pauli matrix product
sub_num_list = "" # A temporary list to store the results of the reading process for coefficients
sub_ope_list = "" # A temporary list to store the results of the reading process for Pauli matrix product
convert_list = [] # A temporary list to store the results of the reading process for coefficients before transform the type of coeffcient information from str into complex
ope_con_list = [] # A temporary list to store the results of the reading process for Pauli matrix product before deleting space between Pauli matrix product
read_counter = 1 # A switch to initiate reading
preserve_switch = 0 # A switch to store the contents of sum_num_list into convert_list
# Check each contents (excluding the first) to determine whether to interpret it as a coefficient, as part of a Pauli matrix product, or to ignore it.
for i in range(len(jw_inf)-1):
# Determine whether to interpret each item as a coefficient, a Pauli matrix product, or to ignore it.
# 1: coefficient, 2: Pauli matrix product, 3, 4: ignore
if jw_inf[i+1] == "[":
read_counter = 2
elif jw_inf[i+1] == "]":
read_counter = 3
# Read the coefficient as type str (ex: (0.2450065090650131+0j))
if read_counter == 1:
sub_num_list += jw_inf[i]
preserve_switch = 1
# Read the Pauli matrix product as type str (ex: 'X0 X1 Y2 Y3')
if read_counter == 2:
# Store the result of reading for the coefficient
if preserve_switch == 1:
convert_list.append(sub_num_list)
sub_num_list = ""
preserve_switch = 0
sub_ope_list += jw_inf[i+1]
# Store the result of reading for Pauli stirng
if read_counter == 3:
ope_con_list.append(sub_ope_list)
sub_ope_list = ""
read_counter = 4
countdown = 4
# Ready for reading the coefficient
if read_counter == 4:
if countdown == 0:
read_counter = 1
else:
countdown -= 1
# Convert type of the coefficient reading result into complex
for i in range(len(convert_list)):
if convert_list[i][0] != '(':
num_list.append(complex(convert_list[i]))
else:
convert_list[i] = convert_list[i][1:-1]
num_list.append(complex(convert_list[i]))
# Remove unnecessary spaces from the Pauli matrix reading result
for i in range(len(ope_con_list)):
ope_con_list[i] = ope_con_list[i][1:]
if 0 < len(ope_con_list[i]):
ope_con_list[i] = ope_con_list[i].replace(" ", "")
ope_list.append(ope_con_list[i])
return num_list, ope_list
実行例
[27]:
from openfermion.transforms import get_fermion_operator, jordan_wigner, bravyi_kitaev
from openfermion.chem import MolecularData
from openfermionpyscf import run_pyscf
from pyscf import fci, gto, dft, tddft, scf, tools, mcscf
import pitbe
[28]:
basis = "sto-3g"
multiplicity = 1
charge = 0
geometry = [["H", [0,0,0]],["H", [0,0,0.865]]]
description = "tmp"
molecule = MolecularData(geometry, basis, multiplicity, charge, description)
molecule = run_pyscf(molecule,run_scf=1,run_cisd=1,run_ccsd=1,run_fci=1)
fermionic_hamiltonian = get_fermion_operator(molecule.get_molecular_hamiltonian())
jw_hamiltonian = jordan_wigner(fermionic_hamiltonian)
bk_hamiltonian = bravyi_kitaev(fermionic_hamiltonian)
[29]:
print('---Jordan-Wigner Transformation---')
print(jw_hamiltonian)
print('---Reading Result---')
print('Coefficient')
print(pitbe.read_general(str(jw_hamiltonian))[0])
print('Pauli matrix product')
print(pitbe.read_general(str(jw_hamiltonian))[1])
---Jordan-Wigner Transformation---
(-0.2300259962688794+0j) [] +
(-0.04711430043380896+0j) [X0 X1 Y2 Y3] +
(0.04711430043380896+0j) [X0 Y1 Y2 X3] +
(0.04711430043380896+0j) [Y0 X1 X2 Y3] +
(-0.04711430043380896+0j) [Y0 Y1 X2 X3] +
(0.153592312841566+0j) [Z0] +
(0.16276753098254843+0j) [Z0 Z1] +
(0.1135597567900135+0j) [Z0 Z2] +
(0.16067405722382247+0j) [Z0 Z3] +
(0.153592312841566+0j) [Z1] +
(0.16067405722382247+0j) [Z1 Z2] +
(0.1135597567900135+0j) [Z1 Z3] +
(-0.17274355195698893+0j) [Z2] +
(0.16885887724673027+0j) [Z2 Z3] +
(-0.17274355195698887+0j) [Z3]
---Reading Result---
Coefficient
[(-0.2300259962688794+0j), (-0.04711430043380896+0j), (0.04711430043380896+0j), (0.04711430043380896+0j), (-0.04711430043380896+0j), (0.153592312841566+0j), (0.16276753098254843+0j), (0.1135597567900135+0j), (0.16067405722382247+0j), (0.153592312841566+0j), (0.16067405722382247+0j), (0.1135597567900135+0j), (-0.17274355195698893+0j), (0.16885887724673027+0j), (-0.17274355195698887+0j)]
Pauli matrix product
['', 'X0X1Y2Y3', 'X0Y1Y2X3', 'Y0X1X2Y3', 'Y0Y1X2X3', 'Z0', 'Z0Z1', 'Z0Z2', 'Z0Z3', 'Z1', 'Z1Z2', 'Z1Z3', 'Z2', 'Z2Z3', 'Z3']
[30]:
print('---Bravyi-Kitaev Transformation---')
print(bk_hamiltonian)
print('---Reading Result---')
print('Coefficient')
print(pitbe.read_general(str(bk_hamiltonian))[0])
print('Pauli matrix product')
print(pitbe.read_general(str(bk_hamiltonian))[1])
---Bravyi-Kitaev Transformation---
(-0.2300259962688794+0j) [] +
(0.04711430043380896+0j) [X0 Z1 X2] +
(0.04711430043380896+0j) [X0 Z1 X2 Z3] +
(0.04711430043380896+0j) [Y0 Z1 Y2] +
(0.04711430043380896+0j) [Y0 Z1 Y2 Z3] +
(0.153592312841566+0j) [Z0] +
(0.153592312841566+0j) [Z0 Z1] +
(0.16067405722382247+0j) [Z0 Z1 Z2] +
(0.16067405722382247+0j) [Z0 Z1 Z2 Z3] +
(0.1135597567900135+0j) [Z0 Z2] +
(0.1135597567900135+0j) [Z0 Z2 Z3] +
(0.16276753098254843+0j) [Z1] +
(-0.17274355195698887+0j) [Z1 Z2 Z3] +
(0.16885887724673027+0j) [Z1 Z3] +
(-0.17274355195698893+0j) [Z2]
---Reading Result---
Coefficient
[(-0.2300259962688794+0j), (0.04711430043380896+0j), (0.04711430043380896+0j), (0.04711430043380896+0j), (0.04711430043380896+0j), (0.153592312841566+0j), (0.153592312841566+0j), (0.16067405722382247+0j), (0.16067405722382247+0j), (0.1135597567900135+0j), (0.1135597567900135+0j), (0.16276753098254843+0j), (-0.17274355195698887+0j), (0.16885887724673027+0j), (-0.17274355195698893+0j)]
Pauli matrix product
['', 'X0Z1X2', 'X0Z1X2Z3', 'Y0Z1Y2', 'Y0Z1Y2Z3', 'Z0', 'Z0Z1', 'Z0Z1Z2', 'Z0Z1Z2Z3', 'Z0Z2', 'Z0Z2Z3', 'Z1', 'Z1Z2Z3', 'Z1Z3', 'Z2']