use super::{FermionHamiltonian, OperateOnFermions};
use crate::fermions::FermionProduct;
use crate::mappings::JordanWignerFermionToSpin;
use crate::spins::PauliOperator;
use crate::{
GetValue, ModeIndex, OperateOnDensityMatrix, OperateOnModes, OperateOnState, StruqtureError,
SymmetricIndex,
};
use qoqo_calculator::{CalculatorComplex, CalculatorFloat};
use serde::{Deserialize, Serialize};
use std::fmt::{self, Write};
use std::iter::{FromIterator, IntoIterator};
use std::ops;
use indexmap::map::{Entry, Iter};
use indexmap::IndexMap;
#[derive(Debug, Clone, PartialEq, Serialize, Deserialize)]
#[serde(try_from = "FermionOperatorSerialize")]
#[serde(into = "FermionOperatorSerialize")]
pub struct FermionOperator {
internal_map: IndexMap<FermionProduct, CalculatorComplex>,
}
impl crate::SerializationSupport for FermionOperator {
fn struqture_type() -> crate::StruqtureType {
crate::StruqtureType::FermionOperator
}
}
#[cfg(feature = "json_schema")]
impl schemars::JsonSchema for FermionOperator {
fn schema_name() -> std::borrow::Cow<'static, str> {
"FermionOperator".into()
}
fn json_schema(generator: &mut schemars::SchemaGenerator) -> schemars::Schema {
<FermionOperatorSerialize>::json_schema(generator)
}
}
#[derive(Debug, Clone, PartialEq, Deserialize, Serialize)]
#[cfg_attr(feature = "json_schema", derive(schemars::JsonSchema))]
#[cfg_attr(feature = "json_schema", schemars(deny_unknown_fields))]
struct FermionOperatorSerialize {
items: Vec<(FermionProduct, CalculatorFloat, CalculatorFloat)>,
serialisation_meta: crate::StruqtureSerialisationMeta,
}
impl TryFrom<FermionOperatorSerialize> for FermionOperator {
type Error = StruqtureError;
fn try_from(value: FermionOperatorSerialize) -> Result<Self, Self::Error> {
let target_serialisation_meta =
<Self as crate::SerializationSupport>::target_serialisation_meta();
crate::check_can_be_deserialised(&target_serialisation_meta, &value.serialisation_meta)?;
let new_noise_op: FermionOperator = value
.items
.into_iter()
.map(|(key, real, imag)| (key, CalculatorComplex { re: real, im: imag }))
.collect();
Ok(new_noise_op)
}
}
impl From<FermionOperator> for FermionOperatorSerialize {
fn from(value: FermionOperator) -> Self {
let serialisation_meta = crate::SerializationSupport::struqture_serialisation_meta(&value);
let new_noise_op: Vec<(FermionProduct, CalculatorFloat, CalculatorFloat)> = value
.into_iter()
.map(|(key, val)| (key, val.re, val.im))
.collect();
Self {
items: new_noise_op,
serialisation_meta,
}
}
}
impl<'a> OperateOnDensityMatrix<'a> for FermionOperator {
type Index = FermionProduct;
type Value = CalculatorComplex;
fn get(&self, key: &FermionProduct) -> &CalculatorComplex {
match self.internal_map.get(key) {
Some(value) => value,
None => &CalculatorComplex::ZERO,
}
}
fn iter(&'a self) -> impl ExactSizeIterator<Item = (&'a Self::Index, &'a Self::Value)> {
self.internal_map.iter()
}
fn keys(&'a self) -> impl ExactSizeIterator<Item = &'a Self::Index> {
self.internal_map.keys()
}
fn values(&'a self) -> impl ExactSizeIterator<Item = &'a Self::Value> {
self.internal_map.values()
}
fn remove(&mut self, key: &Self::Index) -> Option<Self::Value> {
self.internal_map.shift_remove(key)
}
fn empty_clone(&self, capacity: Option<usize>) -> Self {
match capacity {
Some(cap) => Self::with_capacity(cap),
None => Self::new(),
}
}
fn set(
&mut self,
key: Self::Index,
value: Self::Value,
) -> Result<Option<Self::Value>, StruqtureError> {
if value != CalculatorComplex::ZERO {
Ok(self.internal_map.insert(key, value))
} else {
match self.internal_map.entry(key) {
Entry::Occupied(val) => Ok(Some(val.shift_remove())),
Entry::Vacant(_) => Ok(None),
}
}
}
}
impl OperateOnState<'_> for FermionOperator {}
impl<'a> OperateOnModes<'a> for FermionOperator {
fn current_number_modes(&'a self) -> usize {
let mut max_mode: usize = 0;
if !self.is_empty() {
for key in self.keys() {
let maxk = key.current_number_modes();
if maxk > max_mode {
max_mode = maxk;
}
}
}
max_mode
}
}
impl OperateOnFermions<'_> for FermionOperator {}
impl Default for FermionOperator {
fn default() -> Self {
Self::new()
}
}
impl FermionOperator {
pub fn new() -> Self {
FermionOperator {
internal_map: IndexMap::new(),
}
}
pub fn with_capacity(capacity: usize) -> Self {
FermionOperator {
internal_map: IndexMap::with_capacity(capacity),
}
}
#[cfg(feature = "struqture_1_export")]
pub fn to_struqture_1(&self) -> Result<struqture_1::fermions::FermionSystem, StruqtureError> {
let mut new_fermion_system = struqture_1::fermions::FermionSystem::new(None);
for (key, val) in self.iter() {
let one_key = key.to_struqture_1()?;
let _ = struqture_1::OperateOnDensityMatrix::set(
&mut new_fermion_system,
one_key,
val.clone(),
);
}
Ok(new_fermion_system)
}
#[cfg(feature = "struqture_1_import")]
pub fn from_struqture_1(
value: &struqture_1::fermions::FermionSystem,
) -> Result<Self, StruqtureError> {
let mut new_operator = Self::new();
for (key, val) in struqture_1::OperateOnDensityMatrix::iter(value) {
let self_key = FermionProduct::from_struqture_1(key)?;
let _ = new_operator.set(self_key, val.clone());
}
Ok(new_operator)
}
}
impl From<FermionHamiltonian> for FermionOperator {
fn from(hamiltonian: FermionHamiltonian) -> Self {
let mut internal = FermionOperator::new();
for (key, value) in hamiltonian.into_iter() {
let bp = FermionProduct::get_key(&key);
internal
.add_operator_product(bp.clone(), value.clone())
.expect("Internal bug in add_operator_product");
if !key.is_natural_hermitian() {
let bp_conj = bp.hermitian_conjugate();
internal
.add_operator_product(FermionProduct::get_key(&bp_conj.0), value * bp_conj.1)
.expect("Internal error in add_operator_product");
}
}
internal
}
}
impl ops::Neg for FermionOperator {
type Output = FermionOperator;
fn neg(self) -> Self {
let mut internal = self.internal_map.clone();
for key in self.keys() {
internal.insert(key.clone(), internal[key].clone() * -1.0);
}
FermionOperator {
internal_map: internal,
}
}
}
impl ops::Add<FermionOperator> for FermionOperator {
type Output = Self;
fn add(mut self, other: FermionOperator) -> Self {
for (key, value) in other.into_iter() {
self.add_operator_product(key, value)
.expect("Internal bug in add_operator_product");
}
self
}
}
impl ops::Sub<FermionOperator> for FermionOperator {
type Output = Self;
fn sub(mut self, other: FermionOperator) -> Self {
for (key, value) in other.into_iter() {
self.add_operator_product(key, value * -1.0)
.expect("Internal bug in add_operator_product");
}
self
}
}
impl<T> ops::Mul<T> for FermionOperator
where
T: Into<CalculatorComplex>,
{
type Output = Self;
fn mul(self, other: T) -> Self {
let other_cc = Into::<CalculatorComplex>::into(other);
let mut internal = self.internal_map.clone();
for key in self.keys() {
internal.insert(key.clone(), internal[key].clone() * other_cc.clone());
}
FermionOperator {
internal_map: internal,
}
}
}
impl ops::Mul<FermionOperator> for FermionOperator {
type Output = Self;
fn mul(self, other: FermionOperator) -> Self {
let mut op = FermionOperator::with_capacity(self.len() * other.len());
for (bps, vals) in self {
for (bpo, valo) in other.iter() {
let fermion_products = bps.clone() * bpo.clone();
let coefficient = Into::<CalculatorComplex>::into(valo) * vals.clone();
for (prod, coeff) in fermion_products {
op.add_operator_product(prod, coefficient.clone() * coeff)
.expect("Internal bug in add_operator_product");
}
}
}
op
}
}
impl IntoIterator for FermionOperator {
type Item = (FermionProduct, CalculatorComplex);
type IntoIter = indexmap::map::IntoIter<FermionProduct, CalculatorComplex>;
fn into_iter(self) -> Self::IntoIter {
self.internal_map.into_iter()
}
}
impl<'a> IntoIterator for &'a FermionOperator {
type Item = (&'a FermionProduct, &'a CalculatorComplex);
type IntoIter = Iter<'a, FermionProduct, CalculatorComplex>;
fn into_iter(self) -> Self::IntoIter {
self.internal_map.iter()
}
}
impl FromIterator<(FermionProduct, CalculatorComplex)> for FermionOperator {
fn from_iter<I: IntoIterator<Item = (FermionProduct, CalculatorComplex)>>(iter: I) -> Self {
let mut so = FermionOperator::new();
for (pp, cc) in iter {
so.add_operator_product(pp, cc)
.expect("Internal bug in add_operator_product");
}
so
}
}
impl Extend<(FermionProduct, CalculatorComplex)> for FermionOperator {
fn extend<I: IntoIterator<Item = (FermionProduct, CalculatorComplex)>>(&mut self, iter: I) {
for (pp, cc) in iter {
self.add_operator_product(pp, cc)
.expect("Internal bug in add_operator_product");
}
}
}
impl fmt::Display for FermionOperator {
fn fmt(&self, f: &mut std::fmt::Formatter<'_>) -> std::fmt::Result {
let mut output = "FermionOperator{\n".to_string();
for (key, val) in self.iter() {
writeln!(output, "{key}: {val},")?;
}
output.push('}');
write!(f, "{output}")
}
}
impl JordanWignerFermionToSpin for FermionOperator {
type Output = PauliOperator;
fn jordan_wigner(&self) -> Self::Output {
let mut out = PauliOperator::new();
for fp in self.keys() {
out = out + fp.jordan_wigner() * self.get(fp);
}
out
}
}
#[cfg(test)]
mod test {
use super::*;
use crate::STRUQTURE_VERSION;
use serde_test::{assert_tokens, Configure, Token};
#[test]
fn so_from_sos() {
let pp: FermionProduct = FermionProduct::new([0], [0]).unwrap();
let sos = FermionOperatorSerialize {
items: vec![(pp.clone(), 0.5.into(), 0.0.into())],
serialisation_meta: crate::StruqtureSerialisationMeta {
type_name: "FermionOperator".to_string(),
min_version: (2, 0, 0),
version: STRUQTURE_VERSION.to_string(),
},
};
let mut so = FermionOperator::new();
so.set(pp, CalculatorComplex::from(0.5)).unwrap();
assert_eq!(FermionOperator::try_from(sos.clone()).unwrap(), so);
assert_eq!(FermionOperatorSerialize::from(so), sos);
}
#[test]
fn clone_partial_eq() {
let pp: FermionProduct = FermionProduct::new([0], [0]).unwrap();
let sos = FermionOperatorSerialize {
items: vec![(pp, 0.5.into(), 0.0.into())],
serialisation_meta: crate::StruqtureSerialisationMeta {
type_name: "FermionOperator".to_string(),
min_version: (2, 0, 0),
version: "2.0.0".to_string(),
},
};
assert_eq!(sos.clone(), sos);
let pp_1: FermionProduct = FermionProduct::new([0], [0]).unwrap();
let sos_1 = FermionOperatorSerialize {
items: vec![(pp_1, 0.5.into(), 0.0.into())],
serialisation_meta: crate::StruqtureSerialisationMeta {
type_name: "FermionOperator".to_string(),
min_version: (2, 0, 0),
version: "2.0.0".to_string(),
},
};
let pp_2: FermionProduct = FermionProduct::new([1], [0]).unwrap();
let sos_2 = FermionOperatorSerialize {
items: vec![(pp_2, 0.5.into(), 0.0.into())],
serialisation_meta: crate::StruqtureSerialisationMeta {
type_name: "FermionOperator".to_string(),
min_version: (2, 0, 0),
version: "2.0.0".to_string(),
},
};
assert!(sos_1 == sos);
assert!(sos == sos_1);
assert!(sos_2 != sos);
assert!(sos != sos_2);
}
#[test]
fn debug() {
let pp: FermionProduct = FermionProduct::new([0], [0]).unwrap();
let sos = FermionOperatorSerialize {
items: vec![(pp, 0.5.into(), 0.0.into())],
serialisation_meta: crate::StruqtureSerialisationMeta {
type_name: "FermionOperator".to_string(),
min_version: (2, 0, 0),
version: "2.0.0".to_string(),
},
};
assert_eq!(
format!("{sos:?}"),
"FermionOperatorSerialize { items: [(FermionProduct { creators: [0], annihilators: [0] }, Float(0.5), Float(0.0))], serialisation_meta: StruqtureSerialisationMeta { type_name: \"FermionOperator\", min_version: (2, 0, 0), version: \"2.0.0\" } }"
);
}
#[test]
fn serde_readable() {
let pp: FermionProduct = FermionProduct::new([0], [0]).unwrap();
let sos = FermionOperatorSerialize {
items: vec![(pp, 0.5.into(), 0.0.into())],
serialisation_meta: crate::StruqtureSerialisationMeta {
type_name: "FermionOperator".to_string(),
min_version: (2, 0, 0),
version: "2.0.0".to_string(),
},
};
assert_tokens(
&sos.readable(),
&[
Token::Struct {
name: "FermionOperatorSerialize",
len: 2,
},
Token::Str("items"),
Token::Seq { len: Some(1) },
Token::Tuple { len: 3 },
Token::Str("c0a0"),
Token::F64(0.5),
Token::F64(0.0),
Token::TupleEnd,
Token::SeqEnd,
Token::Str("serialisation_meta"),
Token::Struct {
name: "StruqtureSerialisationMeta",
len: 3,
},
Token::Str("type_name"),
Token::Str("FermionOperator"),
Token::Str("min_version"),
Token::Tuple { len: 3 },
Token::U64(2),
Token::U64(0),
Token::U64(0),
Token::TupleEnd,
Token::Str("version"),
Token::Str("2.0.0"),
Token::StructEnd,
Token::StructEnd,
],
);
}
#[test]
fn serde_compact() {
let pp: FermionProduct = FermionProduct::new([0], [0]).unwrap();
let sos = FermionOperatorSerialize {
items: vec![(pp, 0.5.into(), 0.0.into())],
serialisation_meta: crate::StruqtureSerialisationMeta {
type_name: "FermionOperator".to_string(),
min_version: (2, 0, 0),
version: "2.0.0".to_string(),
},
};
assert_tokens(
&sos.compact(),
&[
Token::Struct {
name: "FermionOperatorSerialize",
len: 2,
},
Token::Str("items"),
Token::Seq { len: Some(1) },
Token::Tuple { len: 3 },
Token::Tuple { len: 2 },
Token::Seq { len: Some(1) },
Token::U64(0),
Token::SeqEnd,
Token::Seq { len: Some(1) },
Token::U64(0),
Token::SeqEnd,
Token::TupleEnd,
Token::NewtypeVariant {
name: "CalculatorFloat",
variant: "Float",
},
Token::F64(0.5),
Token::NewtypeVariant {
name: "CalculatorFloat",
variant: "Float",
},
Token::F64(0.0),
Token::TupleEnd,
Token::SeqEnd,
Token::Str("serialisation_meta"),
Token::Struct {
name: "StruqtureSerialisationMeta",
len: 3,
},
Token::Str("type_name"),
Token::Str("FermionOperator"),
Token::Str("min_version"),
Token::Tuple { len: 3 },
Token::U64(2),
Token::U64(0),
Token::U64(0),
Token::TupleEnd,
Token::Str("version"),
Token::Str("2.0.0"),
Token::StructEnd,
Token::StructEnd,
],
);
}
}