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// Copyright © 2021-2023 HQS Quantum Simulations GmbH. All Rights Reserved.
//
// Licensed under the Apache License, Version 2.0 (the "License"); you may not use this file except
// in compliance with the License. You may obtain a copy of the License at
//
// http://www.apache.org/licenses/LICENSE-2.0
//
// Unless required by applicable law or agreed to in writing, software distributed under the
// License is distributed on an "AS IS" BASIS, WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either
// express or implied. See the License for the specific language governing permissions and
// limitations under the License.
use super::{HermitianOperateOnSpins, OperateOnSpins, SpinSystem};
use crate::fermions::FermionHamiltonianSystem;
use crate::mappings::JordanWignerSpinToFermion;
use crate::spins::{
PauliProduct, SpinHamiltonian, ToSparseMatrixOperator, ToSparseMatrixSuperOperator,
};
use crate::{CooSparseMatrix, OperateOnDensityMatrix, OperateOnState, SpinIndex, StruqtureError};
use num_complex::Complex64;
use qoqo_calculator::{CalculatorComplex, CalculatorFloat};
use serde::{Deserialize, Serialize};
use std::collections::hash_map::{Iter, Keys, Values};
use std::fmt::{self, Write};
use std::iter::{FromIterator, IntoIterator};
use std::ops;
/// SpinHamiltonianSystems are representations of physical systems of spins, with a SpinHamiltonian to represent the hermitian hamiltonian of the system, and an optional number of spins.
///
/// # Example
///
/// ```
/// use struqture::prelude::*;
/// use qoqo_calculator::CalculatorFloat;
/// use struqture::spins::{HermitianOperateOnSpins, PauliProduct, SpinHamiltonianSystem};
///
/// let mut system = SpinHamiltonianSystem::new(Some(2));
///
/// // Representing the hamiltonian $ 1/2 \sigma_0^{x} \sigma_1^{x} + 1/5 \sigma_0^{z} $
/// let pp_0x1x = PauliProduct::new().x(0).x(1);
/// let pp_0z = PauliProduct::new().z(0);
/// system.add_operator_product(pp_0x1x.clone(), CalculatorFloat::from(0.5)).unwrap();
/// system.add_operator_product(pp_0z.clone(), CalculatorFloat::from(0.2)).unwrap();
///
/// // Access what you set:
/// assert_eq!(system.number_spins(), 2_usize);
/// assert_eq!(system.get(&pp_0x1x), &CalculatorFloat::from(0.5));
/// assert_eq!(system.get(&pp_0z), &CalculatorFloat::from(0.2));
/// ```
///
#[derive(Debug, Clone, PartialEq, Serialize, Deserialize, Default)]
#[cfg_attr(feature = "json_schema", derive(schemars::JsonSchema))]
pub struct SpinHamiltonianSystem {
/// The number of spins in the SpinHamiltonianSystem
pub(crate) number_spins: Option<usize>,
/// The SpinHamiltonian representing the Hamiltonian of the SpinHamiltonianSystem
pub(crate) hamiltonian: SpinHamiltonian,
}
impl crate::MinSupportedVersion for SpinHamiltonianSystem {}
impl<'a> OperateOnDensityMatrix<'a> for SpinHamiltonianSystem {
type Index = PauliProduct;
type Value = CalculatorFloat;
type IteratorType = Iter<'a, Self::Index, Self::Value>;
type KeyIteratorType = Keys<'a, Self::Index, Self::Value>;
type ValueIteratorType = Values<'a, Self::Index, Self::Value>;
// From trait
fn get(&self, key: &Self::Index) -> &Self::Value {
self.hamiltonian.get(key)
}
// From trait
fn iter(&'a self) -> Self::IteratorType {
self.hamiltonian.iter()
}
// From trait
fn keys(&'a self) -> Self::KeyIteratorType {
self.hamiltonian.keys()
}
// From trait
fn values(&'a self) -> Self::ValueIteratorType {
self.hamiltonian.values()
}
// From trait
fn remove(&mut self, key: &Self::Index) -> Option<Self::Value> {
self.hamiltonian.remove(key)
}
// From trait
fn empty_clone(&self, capacity: Option<usize>) -> Self {
match capacity {
Some(cap) => Self {
number_spins: self.number_spins,
hamiltonian: SpinHamiltonian::with_capacity(cap),
},
None => Self {
number_spins: self.number_spins,
hamiltonian: SpinHamiltonian::new(),
},
}
}
/// Overwrites an existing entry or sets a new entry in the SpinHamiltonianSystem with the given (PauliProduct key, CalculatorFloat value) pair.
///
/// # Arguments
///
/// * `key` - The PauliProduct key to set in the SpinHamiltonianSystem.
/// * `value` - The corresponding CalculatorFloat value to set for the key in the SpinHamiltonianSystem.
///
/// # Returns
///
/// * `Ok(Some(CalculatorFloat))` - The key existed, this is the value it had before it was set with the value input.
/// * `Ok(None)` - The key did not exist, it has been set with its corresponding value.
/// * `Err(StruqtureError::NumberSpinsExceeded)` - Index of PauliProduct exceeds that of the SpinHamiltonianSystem.
fn set(
&mut self,
key: Self::Index,
value: Self::Value,
) -> Result<Option<Self::Value>, StruqtureError> {
match self.number_spins {
Some(x) => {
if key.current_number_spins() <= x {
self.hamiltonian.set(key, value)
} else {
Err(StruqtureError::NumberSpinsExceeded)
}
}
None => self.hamiltonian.set(key, value),
}
}
/// Adds a new (PauliProduct key, CalculatorFloat value) pair to the SpinHamiltonianSystem.
///
/// # Arguments
///
/// * `key` - The PauliProduct key to added to the SpinHamiltonianSystem.
/// * `value` - The corresponding CalculatorFloat value to add for the key in the SpinHamiltonianSystem.
///
/// # Returns
///
/// * `Ok(())` - The (key, value) pair was successfully added.
/// * `Err(StruqtureError::NumberSpinsExceeded)` - Index of PauliProduct exceeds that of the SpinHamiltonianSystem.
fn add_operator_product(
&mut self,
key: Self::Index,
value: Self::Value,
) -> Result<(), StruqtureError> {
match self.number_spins {
Some(x) => {
if key.current_number_spins() <= x {
self.hamiltonian.add_operator_product(key, value)
} else {
Err(StruqtureError::NumberSpinsExceeded)
}
}
None => self.hamiltonian.add_operator_product(key, value),
}
}
}
impl<'a> OperateOnState<'a> for SpinHamiltonianSystem {
// From trait
fn hermitian_conjugate(&self) -> Self {
self.clone()
}
}
impl<'a> OperateOnSpins<'a> for SpinHamiltonianSystem {
/// Gets the number_spins input of the SpinHamiltonianSystem, or the current_number_spins if number_spins is None.
///
/// # Returns
///
/// * `usize` - The number of spins in the SpinHamiltonianSystem.
fn number_spins(&self) -> usize {
match self.number_spins {
Some(spins) => spins,
None => self.hamiltonian.current_number_spins(),
}
}
// From trait
fn current_number_spins(&self) -> usize {
self.hamiltonian.current_number_spins()
}
}
impl<'a> HermitianOperateOnSpins<'a> for SpinHamiltonianSystem {}
impl<'a> ToSparseMatrixOperator<'a> for SpinHamiltonianSystem {}
impl<'a> ToSparseMatrixSuperOperator<'a> for SpinHamiltonianSystem {
// From trait
fn sparse_matrix_superoperator_entries_on_row(
&'a self,
row: usize,
number_spins: usize,
) -> Result<std::collections::HashMap<usize, Complex64>, StruqtureError> {
<Self as ToSparseMatrixOperator>::sparse_matrix_superoperator_entries_on_row(
self,
row,
number_spins,
)
}
// From trait
fn unitary_sparse_matrix_coo(&'a self) -> Result<CooSparseMatrix, StruqtureError> {
self.sparse_matrix_coo(self.number_spins)
// However this would also work: self.hamiltonian.sparse_matrix_coo(self.number_spins)
}
// From trait
fn sparse_lindblad_entries(
&'a self,
) -> Result<Vec<(CooSparseMatrix, CooSparseMatrix, Complex64)>, StruqtureError> {
let rate = Complex64::default();
let left: CooSparseMatrix = (vec![], (vec![], vec![]));
let right: CooSparseMatrix = (vec![], (vec![], vec![]));
Ok(vec![(left, right, rate)])
}
}
/// Functions for the SpinHamiltonianSystem
///
impl SpinHamiltonianSystem {
/// Creates a new SpinHamiltonianSystem.
///
/// # Arguments
///
/// * `number_spins` - The number of spins in the system.
///
/// # Returns
///
/// * `Self` - The new SpinHamiltonianSystem with the input number of spins.
pub fn new(number_spins: Option<usize>) -> Self {
SpinHamiltonianSystem {
number_spins,
hamiltonian: SpinHamiltonian::new(),
}
}
/// Creates a new SpinHamiltonianSystem with capacity.
///
/// # Arguments
///
/// * `number_spins` - The number of spins in the system
/// * `capacity` - The pre-allocated capacity of the system.
///
/// # Returns
///
/// * `Self` - The new SpinHamiltonianSystem with the input number of spins.
pub fn with_capacity(number_spins: Option<usize>, capacity: usize) -> Self {
SpinHamiltonianSystem {
number_spins,
hamiltonian: SpinHamiltonian::with_capacity(capacity),
}
}
/// Returns the SpinHamiltonian of the SpinHamiltonianSystem.
///
/// # Returns
///
/// * `&SpinHamiltonian` - The SpinHamiltonian of the SpinHamiltonianSystem.
#[deprecated(note = "Use the hamiltonian() method instead.")]
pub fn operator(&self) -> &SpinHamiltonian {
&self.hamiltonian
}
/// Returns the SpinHamiltonian of the SpinHamiltonianSystem.
///
/// # Returns
///
/// * `&SpinHamiltonian` - The SpinHamiltonian of the SpinHamiltonianSystem.
pub fn hamiltonian(&self) -> &SpinHamiltonian {
&self.hamiltonian
}
/// Creates a SpinHamiltonianSystem from a SpinHamiltonian and an optional number of spins.
///
/// # Arguments
///
/// * `operator` - The SpinHamiltonian to create the SpinHamiltonianSystem from.
/// * `number_spins` - The optional number of spins for the SpinHamiltonianSystem to be created.
///
/// # Returns
///
/// * `Ok(Self)` - The SpinHamiltonianSystem created from the inputs.
/// * `Err(StruqtureError::NumberSpinsExceeded)` - Number of spins in entry exceeds number of spins in system.
pub fn from_hamiltonian(
hamiltonian: SpinHamiltonian,
number_spins: Option<usize>,
) -> Result<Self, StruqtureError> {
match number_spins {
Some(x) => {
if hamiltonian.current_number_spins() <= x {
Ok(SpinHamiltonianSystem {
number_spins: Some(x),
hamiltonian,
})
} else {
Err(StruqtureError::NumberSpinsExceeded)
}
}
None => Ok(SpinHamiltonianSystem {
number_spins: None,
hamiltonian,
}),
}
}
/// Separate self into an operator with the terms of given number of spins and an operator with the remaining operations
///
/// # Arguments
///
/// * `number_spins` - Number of spins to filter for in the keys.
///
/// # Returns
///
/// `Ok((separated, remainder))` - Operator with the noise terms where number_spins matches the number of spins the operator product acts on and Operator with all other contributions.
pub fn separate_into_n_terms(
&self,
number_spins: usize,
) -> Result<(Self, Self), StruqtureError> {
let mut separated = Self::default();
let mut remainder = Self::default();
for (prod, val) in self.iter() {
if prod.len() == number_spins {
separated.add_operator_product(prod.clone(), val.clone())?;
} else {
remainder.add_operator_product(prod.clone(), val.clone())?;
}
}
Ok((separated, remainder))
}
}
/// Implements the negative sign function of SpinHamiltonianSystem.
///
impl ops::Neg for SpinHamiltonianSystem {
type Output = Self;
/// Implement minus sign for SpinHamiltonianSystem.
///
/// # Returns
///
/// * `Self` - The SpinHamiltonianSystem * -1.
fn neg(mut self) -> Self {
self.hamiltonian = self.hamiltonian.neg();
self
}
}
/// Implements the plus function of SpinHamiltonianSystem by SpinHamiltonianSystem.
///
impl<T, V> ops::Add<T> for SpinHamiltonianSystem
where
T: IntoIterator<Item = (PauliProduct, V)>,
V: Into<CalculatorFloat>,
{
type Output = Result<Self, StruqtureError>;
/// Implements `+` (add) for two SpinHamiltonianSystems.
///
/// # Arguments
///
/// * `other` - The SpinHamiltonianSystem to be added.
///
/// # Returns
///
/// * `Ok(Self)` - The two SpinHamiltonianSystems added together.
/// * `Err(StruqtureError::NumberSpinsExceeded)` - Index of PauliProduct exceeds that of the SpinHamiltonianSystem.
fn add(mut self, other: T) -> Self::Output {
for (key, value) in other.into_iter() {
self.add_operator_product(key.clone(), Into::<CalculatorFloat>::into(value))?;
}
Ok(self)
}
}
/// Implements the minus function of SpinHamiltonianSystem by SpinHamiltonianSystem.
///
impl<T, V> ops::Sub<T> for SpinHamiltonianSystem
where
T: IntoIterator<Item = (PauliProduct, V)>,
V: Into<CalculatorFloat>,
{
type Output = Result<Self, StruqtureError>;
/// Implements `-` (subtract) for two SpinHamiltonianSystems.
///
/// # Arguments
///
/// * `other` - The SpinHamiltonianSystem to be subtracted.
///
/// # Returns
///
/// * `Ok(Self)` - The two SpinHamiltonianSystems subtracted.
/// * `Err(StruqtureError::NumberSpinsExceeded)` - Index of PauliProduct exceeds that of the SpinHamiltonianSystem.
fn sub(mut self, other: T) -> Self::Output {
for (key, value) in other.into_iter() {
self.add_operator_product(key.clone(), Into::<CalculatorFloat>::into(value) * -1.0)?;
}
Ok(self)
}
}
/// Implements the multiplication function of SpinHamiltonianSystem by CalculatorFloat.
///
impl ops::Mul<CalculatorFloat> for SpinHamiltonianSystem {
type Output = Self;
/// Implement `*` for SpinHamiltonianSystem and CalculatorFloat.
///
/// # Arguments
///
/// * `other` - The CalculatorFloat by which to multiply.
///
/// # Returns
///
/// * `Self` - The SpinHamiltonianSystem multiplied by the CalculatorFloat.
fn mul(mut self, other: CalculatorFloat) -> Self {
self.hamiltonian = self.hamiltonian * other;
self
}
}
/// Implements the multiplication function of SpinHamiltonianSystem by CalculatorComplex.
///
impl ops::Mul<CalculatorComplex> for SpinHamiltonianSystem {
type Output = SpinSystem;
/// Implement `*` for SpinHamiltonianSystem and CalculatorComplex.
///
/// # Arguments
///
/// * `other` - The CalculatorComplex by which to multiply.
///
/// # Returns
///
/// * `SpinSystem` - The SpinHamiltonianSystem multiplied by the CalculatorComplex.
fn mul(self, other: CalculatorComplex) -> Self::Output {
let mut system = SpinSystem::new(self.number_spins);
system.operator = self.hamiltonian * other;
system
}
}
/// Implements the multiplication function of SpinHamiltonianSystem by SpinHamiltonianSystem.
///
impl ops::Mul<SpinHamiltonianSystem> for SpinHamiltonianSystem {
type Output = Result<SpinSystem, StruqtureError>;
/// Implement `*` for SpinHamiltonianSystem and SpinHamiltonianSystem.
///
/// # Arguments
///
/// * `other` - The SpinHamiltonianSystem to multiply by.
///
/// # Returns
///
/// * `Ok(SpinSystem)` - The two SpinHamiltonianSystems multiplied.
/// * `Err(StruqtureError::NumberSpinsExceeded)` - Index of PauliProduct exceeds that of the SpinSystem.
fn mul(self, other: SpinHamiltonianSystem) -> Self::Output {
Ok(SpinSystem {
number_spins: Some(self.number_spins().max(other.number_spins())),
operator: self.hamiltonian * other.hamiltonian,
})
}
}
/// Implements the into_iter function (IntoIterator trait) of SpinHamiltonianSystem.
///
impl IntoIterator for SpinHamiltonianSystem {
type Item = (PauliProduct, CalculatorFloat);
type IntoIter = std::collections::hash_map::IntoIter<PauliProduct, CalculatorFloat>;
/// Returns the SpinHamiltonianSystem in Iterator form.
///
/// # Returns
///
/// * `Self::IntoIter` - The SpinHamiltonianSystem in Iterator form.
fn into_iter(self) -> Self::IntoIter {
self.hamiltonian.into_iter()
}
}
/// Implements the into_iter function (IntoIterator trait) of reference SpinHamiltonianSystem.
///
impl<'a> IntoIterator for &'a SpinHamiltonianSystem {
type Item = (&'a PauliProduct, &'a CalculatorFloat);
type IntoIter = Iter<'a, PauliProduct, CalculatorFloat>;
/// Returns the reference SpinHamiltonianSystem in Iterator form.
///
/// # Returns
///
/// * `Self::IntoIter` - The reference SpinHamiltonianSystem in Iterator form.
fn into_iter(self) -> Self::IntoIter {
self.hamiltonian.iter()
}
}
/// Implements the from_iter function (FromIterator trait) of SpinHamiltonianSystem.
///
impl FromIterator<(PauliProduct, CalculatorFloat)> for SpinHamiltonianSystem {
/// Returns the object in SpinHamiltonianSystem form, from an Iterator form of the object.
///
/// # Arguments
///
/// * `iter` - The iterator containing the information from which to create the SpinHamiltonianSystem.
///
/// # Returns
///
/// * `Self::IntoIter` - The iterator in SpinHamiltonianSystem form.
///
/// # Panics
///
/// * Internal error in add_operator_product.
fn from_iter<I: IntoIterator<Item = (PauliProduct, CalculatorFloat)>>(iter: I) -> Self {
let mut so = SpinHamiltonianSystem::new(None);
for (pp, cc) in iter {
so.add_operator_product(pp.clone(), cc.clone())
.expect("Internal error in add_operator_product");
}
so
}
}
/// Implements the extend function (Extend trait) of SpinHamiltonianSystem.
///
impl Extend<(PauliProduct, CalculatorFloat)> for SpinHamiltonianSystem {
/// Extends the SpinHamiltonianSystem by the specified operations (in Iterator form).
///
/// # Arguments
///
/// * `iter` - The iterator containing the operations by which to extend the SpinHamiltonianSystem.
///
/// # Panics
///
/// * Internal error in add_operator_product.
fn extend<I: IntoIterator<Item = (PauliProduct, CalculatorFloat)>>(&mut self, iter: I) {
for (pp, cc) in iter {
self.add_operator_product(pp, cc)
.expect("Internal error in add_operator_product");
}
}
}
/// Implements the format function (Display trait) of SpinHamiltonianSystem.
///
impl fmt::Display for SpinHamiltonianSystem {
/// Formats the SpinHamiltonianSystem using the given formatter.
///
/// # Arguments
///
/// * `f` - The formatter to use.
///
/// # Returns
///
/// * `std::fmt::Result` - The formatted SpinHamiltonianSystem.
fn fmt(&self, f: &mut std::fmt::Formatter<'_>) -> std::fmt::Result {
let mut output = format!("SpinHamiltonianSystem({}){{\n", self.number_spins());
for (key, val) in self.iter() {
writeln!(output, "{}: {},", key, val)?;
}
output.push('}');
write!(f, "{}", output)
}
}
impl JordanWignerSpinToFermion for SpinHamiltonianSystem {
type Output = FermionHamiltonianSystem;
/// Implements JordanWignerSpinToSpin for a SpinHamiltonianSystem.
///
/// The convention used is that |0> represents an empty fermionic state (spin-orbital),
/// and |1> represents an occupied fermionic state.
///
/// # Returns
///
/// `FermionHamiltonianSystem` - The fermion hamiltonian system that results from the transformation.
///
/// # Panics
///
/// * Internal error in jordan_wigner() for SpinHamiltonian.
fn jordan_wigner(&self) -> Self::Output {
FermionHamiltonianSystem::from_hamiltonian(
self.hamiltonian().jordan_wigner(),
self.number_spins,
)
.expect("Internal bug in jordan_wigner() for SpinHamiltonian. The number of modes in the resulting fermionic Hamiltonian should equal the number of spins of the spin Hamiltonian.")
}
}