sparse-ir 0.8.4

Rust implementation of SparseIR functionality
Documentation
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use crate::basis::FiniteTempBasis;
use crate::kernel::{CentrosymmKernel, KernelProperties};
use crate::kernel::{LogisticKernel, RegularizedBoseKernel};
use crate::sampling::TauSampling;
use crate::traits::{Bosonic, Fermionic, StatisticsType};
use num_complex::Complex;

use crate::test_utils::{ErrorNorm, movedim};

/// Test for evaluate_nd/fit_nd roundtrip (real)
fn test_evaluate_nd_roundtrip_real<S>()
where
    S: StatisticsType + 'static,
    LogisticKernel: KernelProperties + CentrosymmKernel + Clone + 'static,
{
    let beta = 1.0;
    let wmax = 10.0;
    let epsilon = Some(1e-6);

    let kernel = LogisticKernel::new(beta * wmax);
    let basis = FiniteTempBasis::<_, S>::new(kernel, beta, epsilon, None);
    let sampling = TauSampling::new(&basis);

    let n_k = 5;
    let n_omega = 7;

    // Test for all dimensions (dim = 0, 1, 2)
    for dim in 0..3 {
        // Generate random test data (dim=0 format: [basis_size, n_k, n_omega])
        let (coeffs_0, _gtau_0, _giwn_0) = crate::test_utils::generate_nd_test_data::<f64, _, _>(
            &basis,
            sampling.sampling_points(),
            &[],
            42 + dim as u64,
            &[n_k, n_omega],
        );

        // Move to target dimension
        let coeffs_dim = movedim(&coeffs_0, 0, dim);

        // Evaluate along target dimension
        let evaluated_values = sampling.evaluate_nd(None, &coeffs_dim, dim);

        // Fit back along target dimension
        let fitted_coeffs_dim = sampling.fit_nd(None, &evaluated_values, dim);

        // Move back to dim=0 for comparison
        let fitted_coeffs_0 = movedim(&fitted_coeffs_dim, dim, 0);

        let basis_size = basis.size();

        // Check roundtrip
        for k in 0..n_k {
            for omega in 0..n_omega {
                for l in 0..basis_size {
                    let orig = coeffs_0[&[l, k, omega][..]];
                    let fitted = fitted_coeffs_0[&[l, k, omega][..]];
                    let abs_error = (orig - fitted).abs();

                    assert!(
                        abs_error < 1e-10,
                        "ND roundtrip (dim={}) error at ({},{},{}): error={}",
                        dim,
                        l,
                        k,
                        omega,
                        abs_error
                    );
                }
            }
        }
    }
}

#[test]
fn test_evaluate_nd_fermionic_real() {
    test_evaluate_nd_roundtrip_real::<Fermionic>();
}

#[test]
fn test_evaluate_nd_bosonic_real() {
    test_evaluate_nd_roundtrip_real::<Bosonic>();
}

/// Test for evaluate_nd/fit_nd roundtrip (complex)
fn test_evaluate_nd_roundtrip_complex<S>()
where
    S: StatisticsType + 'static,
    LogisticKernel: KernelProperties + CentrosymmKernel + Clone + 'static,
{
    let beta = 1.0;
    let wmax = 10.0;
    let epsilon = Some(1e-6);

    let kernel = LogisticKernel::new(beta * wmax);
    let basis = FiniteTempBasis::<_, S>::new(kernel, beta, epsilon, None);
    let sampling = TauSampling::new(&basis);

    let n_k = 5;
    let n_omega = 7;

    for dim in 0..3 {
        let (coeffs_0, _gtau_0, _giwn_0) =
            crate::test_utils::generate_nd_test_data::<Complex<f64>, _, _>(
                &basis,
                sampling.sampling_points(),
                &[],
                42 + dim as u64,
                &[n_k, n_omega],
            );

        let coeffs_dim = movedim(&coeffs_0, 0, dim);
        let evaluated_values = sampling.evaluate_nd_zz(None, &coeffs_dim, dim);
        let fitted_coeffs_dim = sampling.fit_nd_zz(None, &evaluated_values, dim);
        let fitted_coeffs_0 = movedim(&fitted_coeffs_dim, dim, 0);

        let basis_size = basis.size();

        for k in 0..n_k {
            for omega in 0..n_omega {
                for l in 0..basis_size {
                    let orig = coeffs_0[&[l, k, omega][..]];
                    let fitted = fitted_coeffs_0[&[l, k, omega][..]];
                    let abs_error = (orig - fitted).error_norm();

                    assert!(
                        abs_error < 1e-10,
                        "ND roundtrip (dim={}) error at ({},{},{}): error={}",
                        dim,
                        l,
                        k,
                        omega,
                        abs_error
                    );
                }
            }
        }
    }
}

#[test]
fn test_evaluate_nd_fermionic_complex() {
    test_evaluate_nd_roundtrip_complex::<Fermionic>();
}

#[test]
fn test_evaluate_nd_bosonic_complex() {
    test_evaluate_nd_roundtrip_complex::<Bosonic>();
}

// ====================
// RegularizedBoseKernel TauSampling Tests
// ====================

/// Test for RegularizedBoseKernel evaluate_nd/fit_nd roundtrip (real)
fn test_regularized_bose_evaluate_nd_roundtrip_real() {
    let beta = 10.0;
    let wmax = 1.0;
    let epsilon = Some(1e-4);

    let kernel = RegularizedBoseKernel::new(beta * wmax);
    let basis = FiniteTempBasis::<_, Bosonic>::new(kernel, beta, epsilon, None);
    let sampling = TauSampling::new(&basis);

    let n_k = 5;
    let n_omega = 7;

    for dim in 0..3 {
        let (coeffs_0, _gtau_0, _giwn_0) = crate::test_utils::generate_nd_test_data::<f64, _, _>(
            &basis,
            sampling.sampling_points(),
            &[],
            42 + dim as u64,
            &[n_k, n_omega],
        );

        let coeffs_dim = movedim(&coeffs_0, 0, dim);
        let evaluated_values = sampling.evaluate_nd(None, &coeffs_dim, dim);
        let fitted_coeffs_dim = sampling.fit_nd(None, &evaluated_values, dim);
        let fitted_coeffs_0 = movedim(&fitted_coeffs_dim, dim, 0);

        let basis_size = basis.size();
        let mut max_error = 0.0;
        for k in 0..n_k {
            for omega in 0..n_omega {
                for l in 0..basis_size {
                    let orig = coeffs_0[&[l, k, omega][..]];
                    let fitted = fitted_coeffs_0[&[l, k, omega][..]];
                    let abs_error = (orig - fitted).abs();
                    if abs_error > max_error {
                        max_error = abs_error;
                    }
                }
            }
        }

        assert!(
            max_error < 1e-7,
            "RegularizedBose ND roundtrip (dim={}) error too large: {}",
            dim,
            max_error
        );
    }
}

/// Test for RegularizedBoseKernel evaluate_nd/fit_nd roundtrip (complex)
fn test_regularized_bose_evaluate_nd_roundtrip_complex() {
    let beta = 10.0;
    let wmax = 1.0;
    let epsilon = Some(1e-4);

    let kernel = RegularizedBoseKernel::new(beta * wmax);
    let basis = FiniteTempBasis::<_, Bosonic>::new(kernel, beta, epsilon, None);
    let sampling = TauSampling::new(&basis);

    let n_k = 5;
    let n_omega = 7;

    for dim in 0..3 {
        let (coeffs_0, _gtau_0, _giwn_0) =
            crate::test_utils::generate_nd_test_data::<Complex<f64>, _, _>(
                &basis,
                sampling.sampling_points(),
                &[],
                42 + dim as u64,
                &[n_k, n_omega],
            );

        let coeffs_dim = movedim(&coeffs_0, 0, dim);
        let evaluated_values = sampling.evaluate_nd_zz(None, &coeffs_dim, dim);
        let fitted_coeffs_dim = sampling.fit_nd_zz(None, &evaluated_values, dim);
        let fitted_coeffs_0 = movedim(&fitted_coeffs_dim, dim, 0);

        let basis_size = basis.size();
        let mut max_error = 0.0;
        for k in 0..n_k {
            for omega in 0..n_omega {
                for l in 0..basis_size {
                    let orig = coeffs_0[&[l, k, omega][..]];
                    let fitted = fitted_coeffs_0[&[l, k, omega][..]];
                    let abs_error = (orig - fitted).error_norm();
                    if abs_error > max_error {
                        max_error = abs_error;
                    }
                }
            }
        }

        assert!(
            max_error < 1e-7,
            "RegularizedBose ND roundtrip (dim={}) error too large: {}",
            dim,
            max_error
        );
    }
}

#[test]
fn test_regularized_bose_evaluate_nd_real() {
    test_regularized_bose_evaluate_nd_roundtrip_real();
}

#[test]
fn test_regularized_bose_evaluate_nd_complex() {
    test_regularized_bose_evaluate_nd_roundtrip_complex();
}

/// Test that evaluate_nd_to produces identical results to evaluate_nd
#[test]
fn test_evaluate_nd_to_matches_fermionic_real() {
    use mdarray::{Shape, Tensor};

    let beta = 1.0;
    let wmax = 10.0;
    let epsilon = Some(1e-6);

    let kernel = LogisticKernel::new(beta * wmax);
    let basis = FiniteTempBasis::<_, Fermionic>::new(kernel, beta, epsilon, None);
    let sampling = TauSampling::new(&basis);

    let basis_size = basis.size();
    let n_points = sampling.n_sampling_points();
    let n_k = 3;
    let n_omega = 4;

    let coeffs = Tensor::<f64, crate::DynRank>::from_fn(&[basis_size, n_k, n_omega][..], |idx| {
        (idx[0] as f64 + 1.0) * (idx[1] as f64 + 0.5) * (idx[2] as f64 + 0.3)
    });

    let expected = sampling.evaluate_nd(None, &coeffs, 0);

    let mut actual = Tensor::<f64, crate::DynRank>::from_elem(&[n_points, n_k, n_omega][..], 0.0);
    {
        let mut actual_view = actual.expr_mut();
        sampling.evaluate_nd_to(None, &coeffs, 0, &mut actual_view);
    }

    let expected_shape = expected.shape().with_dims(|d| d.to_vec());
    let actual_shape = actual.shape().with_dims(|d| d.to_vec());
    assert_eq!(expected_shape, actual_shape);

    for i in 0..n_points {
        for j in 0..n_k {
            for k in 0..n_omega {
                let e = expected[&[i, j, k][..]];
                let a = actual[&[i, j, k][..]];
                let diff = (e - a).abs();
                assert!(
                    diff < 1e-14,
                    "Mismatch at [{}, {}, {}]: expected={:?}, actual={:?}",
                    i,
                    j,
                    k,
                    e,
                    a
                );
            }
        }
    }
}

#[test]
fn test_evaluate_nd_to_matches_fermionic_complex() {
    use mdarray::{Shape, Tensor};

    let beta = 1.0;
    let wmax = 10.0;
    let epsilon = Some(1e-6);

    let kernel = LogisticKernel::new(beta * wmax);
    let basis = FiniteTempBasis::<_, Fermionic>::new(kernel, beta, epsilon, None);
    let sampling = TauSampling::new(&basis);

    let basis_size = basis.size();
    let n_points = sampling.n_sampling_points();
    let n_k = 3;
    let n_omega = 4;

    let coeffs =
        Tensor::<Complex<f64>, crate::DynRank>::from_fn(&[basis_size, n_k, n_omega][..], |idx| {
            Complex::new(
                (idx[0] as f64 + 1.0) * (idx[1] as f64 + 0.5),
                idx[2] as f64 * 0.3,
            )
        });

    let expected = sampling.evaluate_nd_zz(None, &coeffs, 0);

    let mut actual = Tensor::<Complex<f64>, crate::DynRank>::from_elem(
        &[n_points, n_k, n_omega][..],
        Complex::new(0.0, 0.0),
    );
    {
        let mut actual_view = actual.expr_mut();
        sampling.evaluate_nd_zz_to(None, &coeffs, 0, &mut actual_view);
    }

    let expected_shape = expected.shape().with_dims(|d| d.to_vec());
    let actual_shape = actual.shape().with_dims(|d| d.to_vec());
    assert_eq!(expected_shape, actual_shape);

    for i in 0..n_points {
        for j in 0..n_k {
            for k in 0..n_omega {
                let e = expected[&[i, j, k][..]];
                let a = actual[&[i, j, k][..]];
                let diff = (e - a).error_norm();
                assert!(
                    diff < 1e-14,
                    "Mismatch at [{}, {}, {}]: expected={:?}, actual={:?}",
                    i,
                    j,
                    k,
                    e,
                    a
                );
            }
        }
    }
}

/// Test that fit_nd_to produces identical results to fit_nd
#[test]
fn test_fit_nd_to_matches_fermionic_real() {
    use mdarray::{Shape, Tensor};

    let beta = 1.0;
    let wmax = 10.0;
    let epsilon = Some(1e-6);

    let kernel = LogisticKernel::new(beta * wmax);
    let basis = FiniteTempBasis::<_, Fermionic>::new(kernel, beta, epsilon, None);
    let sampling = TauSampling::new(&basis);

    let basis_size = basis.size();
    let n_points = sampling.n_sampling_points();
    let n_k = 3;
    let n_omega = 4;

    let values = Tensor::<f64, crate::DynRank>::from_fn(&[n_points, n_k, n_omega][..], |idx| {
        (idx[0] as f64 + 1.0) * (idx[1] as f64 + 0.5) * (idx[2] as f64 + 0.3)
    });

    let expected = sampling.fit_nd(None, &values, 0);

    let mut actual = Tensor::<f64, crate::DynRank>::from_elem(&[basis_size, n_k, n_omega][..], 0.0);
    {
        let mut actual_view = actual.expr_mut();
        sampling.fit_nd_to(None, &values, 0, &mut actual_view);
    }

    let expected_shape = expected.shape().with_dims(|d| d.to_vec());
    let actual_shape = actual.shape().with_dims(|d| d.to_vec());
    assert_eq!(expected_shape, actual_shape);

    for i in 0..basis_size {
        for j in 0..n_k {
            for k in 0..n_omega {
                let e = expected[&[i, j, k][..]];
                let a = actual[&[i, j, k][..]];
                let diff = (e - a).abs();
                assert!(
                    diff < 1e-14,
                    "Mismatch at [{}, {}, {}]: expected={:?}, actual={:?}",
                    i,
                    j,
                    k,
                    e,
                    a
                );
            }
        }
    }
}

#[test]
fn test_fit_nd_to_matches_fermionic_complex() {
    use mdarray::{Shape, Tensor};

    let beta = 1.0;
    let wmax = 10.0;
    let epsilon = Some(1e-6);

    let kernel = LogisticKernel::new(beta * wmax);
    let basis = FiniteTempBasis::<_, Fermionic>::new(kernel, beta, epsilon, None);
    let sampling = TauSampling::new(&basis);

    let basis_size = basis.size();
    let n_points = sampling.n_sampling_points();
    let n_k = 3;
    let n_omega = 4;

    let values =
        Tensor::<Complex<f64>, crate::DynRank>::from_fn(&[n_points, n_k, n_omega][..], |idx| {
            Complex::new(
                (idx[0] as f64 + 1.0) * (idx[1] as f64 + 0.5),
                idx[2] as f64 * 0.3,
            )
        });

    let expected = sampling.fit_nd_zz(None, &values, 0);

    let mut actual = Tensor::<Complex<f64>, crate::DynRank>::from_elem(
        &[basis_size, n_k, n_omega][..],
        Complex::new(0.0, 0.0),
    );
    {
        let mut actual_view = actual.expr_mut();
        sampling.fit_nd_zz_to(None, &values, 0, &mut actual_view);
    }

    let expected_shape = expected.shape().with_dims(|d| d.to_vec());
    let actual_shape = actual.shape().with_dims(|d| d.to_vec());
    assert_eq!(expected_shape, actual_shape);

    for i in 0..basis_size {
        for j in 0..n_k {
            for k in 0..n_omega {
                let e = expected[&[i, j, k][..]];
                let a = actual[&[i, j, k][..]];
                let diff = (e - a).error_norm();
                assert!(
                    diff < 1e-14,
                    "Mismatch at [{}, {}, {}]: expected={:?}, actual={:?}",
                    i,
                    j,
                    k,
                    e,
                    a
                );
            }
        }
    }
}

// ============================================================================
// Tests for evaluate_nd_to at different dims
// ============================================================================

#[test]
fn test_evaluate_nd_to_dim0() {
    use mdarray::Tensor;

    let beta = 1.0;
    let wmax = 10.0;
    let epsilon = Some(1e-6);

    let kernel = LogisticKernel::new(beta * wmax);
    let basis = FiniteTempBasis::<_, Fermionic>::new(kernel, beta, epsilon, None);
    let sampling = TauSampling::new(&basis);

    let basis_size = basis.size();
    let n_points = sampling.n_sampling_points();
    let n_k = 3;
    let n_omega = 4;

    let coeffs = Tensor::<f64, crate::DynRank>::from_fn(&[basis_size, n_k, n_omega][..], |idx| {
        (idx[0] as f64 + 1.0) * (idx[1] as f64 + 0.5) * (idx[2] as f64 + 0.3)
    });

    let expected = sampling.evaluate_nd(None, &coeffs, 0);

    let mut actual = Tensor::<f64, crate::DynRank>::from_elem(&[n_points, n_k, n_omega][..], 0.0);
    {
        let mut actual_view = actual.expr_mut();
        sampling.evaluate_nd_to(None, &coeffs, 0, &mut actual_view);
    }

    for i in 0..n_points {
        for j in 0..n_k {
            for k in 0..n_omega {
                let e = expected[&[i, j, k][..]];
                let a = actual[&[i, j, k][..]];
                let diff = (e - a).abs();
                assert!(
                    diff < 1e-14,
                    "Mismatch at [{}, {}, {}]: expected={:?}, actual={:?}",
                    i,
                    j,
                    k,
                    e,
                    a
                );
            }
        }
    }
}

#[test]
fn test_evaluate_nd_to_dim1() {
    use mdarray::Tensor;

    let beta = 1.0;
    let wmax = 10.0;
    let epsilon = Some(1e-6);

    let kernel = LogisticKernel::new(beta * wmax);
    let basis = FiniteTempBasis::<_, Fermionic>::new(kernel, beta, epsilon, None);
    let sampling = TauSampling::new(&basis);

    let basis_size = basis.size();
    let n_points = sampling.n_sampling_points();
    let n_k = 3;
    let n_omega = 4;

    // Create test coefficients with basis_size in middle dimension
    let coeffs = Tensor::<f64, crate::DynRank>::from_fn(&[n_k, basis_size, n_omega][..], |idx| {
        (idx[0] as f64 + 1.0) * (idx[1] as f64 + 0.5) * (idx[2] as f64 + 0.3)
    });

    // Expected result
    let expected = sampling.evaluate_nd(None, &coeffs, 1);

    // Actual result using to_viewmut
    let mut actual = Tensor::<f64, crate::DynRank>::from_elem(&[n_k, n_points, n_omega][..], 0.0);
    {
        let mut actual_view = actual.expr_mut();
        sampling.evaluate_nd_to(None, &coeffs, 1, &mut actual_view);
    }

    // Compare
    for i in 0..n_k {
        for j in 0..n_points {
            for k in 0..n_omega {
                let e = expected[&[i, j, k][..]];
                let a = actual[&[i, j, k][..]];
                let diff = (e - a).abs();
                assert!(
                    diff < 1e-14,
                    "Mismatch at [{}, {}, {}]: expected={:?}, actual={:?}",
                    i,
                    j,
                    k,
                    e,
                    a
                );
            }
        }
    }
}

#[test]
fn test_evaluate_nd_to_dim_last() {
    // Test dim == N-1 (last dimension) fast path
    use mdarray::Tensor;

    let beta = 1.0;
    let wmax = 10.0;
    let epsilon = Some(1e-6);

    let kernel = LogisticKernel::new(beta * wmax);
    let basis = FiniteTempBasis::<_, Fermionic>::new(kernel, beta, epsilon, None);
    let sampling = TauSampling::new(&basis);

    let basis_size = basis.size();
    let n_points = sampling.n_sampling_points();
    let n_k = 3;
    let n_omega = 4;

    // Create test coefficients with basis_size in LAST dimension (dim=2)
    let coeffs = Tensor::<f64, crate::DynRank>::from_fn(&[n_k, n_omega, basis_size][..], |idx| {
        (idx[0] as f64 + 1.0) * (idx[1] as f64 + 0.5) * (idx[2] as f64 + 0.3)
    });

    // Expected result (dim=2, which is rank-1)
    let expected = sampling.evaluate_nd(None, &coeffs, 2);

    // Actual result using to_viewmut (should use fast path for dim == N-1)
    let mut actual = Tensor::<f64, crate::DynRank>::from_elem(&[n_k, n_omega, n_points][..], 0.0);
    {
        let mut actual_view = actual.expr_mut();
        sampling.evaluate_nd_to(None, &coeffs, 2, &mut actual_view);
    }

    // Compare
    for i in 0..n_k {
        for j in 0..n_omega {
            for k in 0..n_points {
                let e = expected[&[i, j, k][..]];
                let a = actual[&[i, j, k][..]];
                let diff = (e - a).abs();
                assert!(
                    diff < 1e-12,
                    "Mismatch at [{}, {}, {}]: expected={:?}, actual={:?}, diff={}",
                    i,
                    j,
                    k,
                    e,
                    a,
                    diff
                );
            }
        }
    }
}