From e1a4d0c2189410dff45e825d986e3671c5eb4dd6 Mon Sep 17 00:00:00 2001 From: JanNeuendorf <75676159+JanNeuendorf@users.noreply.github.com> Date: Fri, 17 Nov 2023 18:57:18 +0100 Subject: [PATCH] Additional GEVP method with errors (#195) * Added the function error_gevp() to compute the gevp with statistical errors. * Changed method name from error_gevp to error_GEVP and removed automatic gamma method * added auto_gamma to error_GEVP * Specified exceptions in Corr.error_GEVP * Fixed a wrong path. It should be np.linalg.LinAlgError * Added a test for error_GEVP * The tests of error_gevp loads a test matrix * Incorporated eigenvectors with uncertainties in GEVP routine * Cleaned up GEVP routines * Cleaned up breaking change from merge * Released tolerance in test of GEVP * Repaired broken GEVP test --------- Co-authored-by: Simon Kuberski --- pyerrors/correlators.py | 122 ++++++++++++++++++++++++---- pyerrors/linalg.py | 6 ++ tests/correlators_test.py | 32 ++++++-- tests/data/test_matrix_corr.json.gz | Bin 0 -> 184942 bytes tests/linalg_test.py | 4 + 5 files changed, 141 insertions(+), 23 deletions(-) create mode 100644 tests/data/test_matrix_corr.json.gz diff --git a/pyerrors/correlators.py b/pyerrors/correlators.py index 5c9e236a..de1addfd 100644 --- a/pyerrors/correlators.py +++ b/pyerrors/correlators.py @@ -8,6 +8,7 @@ from .obs import Obs, reweight, correlate, CObs from .misc import dump_object, _assert_equal_properties from .fits import least_squares from .roots import find_root +from . import linalg class Corr: @@ -298,7 +299,7 @@ class Corr: transposed = [None if _check_for_none(self, G) else G.T for G in self.content] return 0.5 * (Corr(transposed) + self) - def GEVP(self, t0, ts=None, sort="Eigenvalue", **kwargs): + def GEVP(self, t0, ts=None, sort="Eigenvalue", vector_obs=False, **kwargs): r'''Solve the generalized eigenvalue problem on the correlator matrix and returns the corresponding eigenvectors. The eigenvectors are sorted according to the descending eigenvalues, the zeroth eigenvector(s) correspond to the @@ -317,14 +318,21 @@ class Corr: If sort="Eigenvector" it gives a reference point for the sorting method. sort : string If this argument is set, a list of self.T vectors per state is returned. If it is set to None, only one vector is returned. - - "Eigenvalue": The eigenvector is chosen according to which eigenvalue it belongs individually on every timeslice. + - "Eigenvalue": The eigenvector is chosen according to which eigenvalue it belongs individually on every timeslice. (default) - "Eigenvector": Use the method described in arXiv:2004.10472 to find the set of v(t) belonging to the state. The reference state is identified by its eigenvalue at $t=t_s$. + - None: The GEVP is solved only at ts, no sorting is necessary + vector_obs : bool + If True, uncertainties are propagated in the eigenvector computation (default False). Other Parameters ---------------- state : int Returns only the vector(s) for a specified state. The lowest state is zero. + method : str + Method used to solve the GEVP. + - "eigh": Use scipy.linalg.eigh to solve the GEVP. (default for vector_obs=False) + - "cholesky": Use manually implemented solution via the Cholesky decomposition. Automatically chosen if vector_obs==True. ''' if self.N == 1: @@ -342,16 +350,34 @@ class Corr: else: symmetric_corr = self.matrix_symmetric() - G0 = np.vectorize(lambda x: x.value)(symmetric_corr[t0]) - np.linalg.cholesky(G0) # Check if matrix G0 is positive-semidefinite. + def _get_mat_at_t(t, vector_obs=vector_obs): + if vector_obs: + return symmetric_corr[t] + else: + return np.vectorize(lambda x: x.value)(symmetric_corr[t]) + G0 = _get_mat_at_t(t0) + + method = kwargs.get('method', 'eigh') + if vector_obs: + chol = linalg.cholesky(G0) + chol_inv = linalg.inv(chol) + method = 'cholesky' + else: + chol = np.linalg.cholesky(_get_mat_at_t(t0, vector_obs=False)) # Check if matrix G0 is positive-semidefinite. + if method == 'cholesky': + chol_inv = np.linalg.inv(chol) + else: + chol_inv = None if sort is None: if (ts is None): raise Exception("ts is required if sort=None.") if (self.content[t0] is None) or (self.content[ts] is None): raise Exception("Corr not defined at t0/ts.") - Gt = np.vectorize(lambda x: x.value)(symmetric_corr[ts]) - reordered_vecs = _GEVP_solver(Gt, G0) + Gt = _get_mat_at_t(ts) + reordered_vecs = _GEVP_solver(Gt, G0, method=method, chol_inv=chol_inv) + if kwargs.get('auto_gamma', False) and vector_obs: + [[o.gm() for o in ev if isinstance(o, Obs)] for ev in reordered_vecs] elif sort in ["Eigenvalue", "Eigenvector"]: if sort == "Eigenvalue" and ts is not None: @@ -359,8 +385,8 @@ class Corr: all_vecs = [None] * (t0 + 1) for t in range(t0 + 1, self.T): try: - Gt = np.vectorize(lambda x: x.value)(symmetric_corr[t]) - all_vecs.append(_GEVP_solver(Gt, G0)) + Gt = _get_mat_at_t(t) + all_vecs.append(_GEVP_solver(Gt, G0, method=method, chol_inv=chol_inv)) except Exception: all_vecs.append(None) if sort == "Eigenvector": @@ -369,15 +395,17 @@ class Corr: all_vecs = _sort_vectors(all_vecs, ts) reordered_vecs = [[v[s] if v is not None else None for v in all_vecs] for s in range(self.N)] + if kwargs.get('auto_gamma', False) and vector_obs: + [[[o.gm() for o in evn] for evn in ev if evn is not None] for ev in reordered_vecs] else: - raise Exception("Unkown value for 'sort'.") + raise Exception("Unknown value for 'sort'. Choose 'Eigenvalue', 'Eigenvector' or None.") if "state" in kwargs: return reordered_vecs[kwargs.get("state")] else: return reordered_vecs - def Eigenvalue(self, t0, ts=None, state=0, sort="Eigenvalue"): + def Eigenvalue(self, t0, ts=None, state=0, sort="Eigenvalue", **kwargs): """Determines the eigenvalue of the GEVP by solving and projecting the correlator Parameters @@ -387,7 +415,7 @@ class Corr: All other parameters are identical to the ones of Corr.GEVP. """ - vec = self.GEVP(t0, ts=ts, sort=sort)[state] + vec = self.GEVP(t0, ts=ts, sort=sort, **kwargs)[state] return self.projected(vec) def Hankel(self, N, periodic=False): @@ -1386,8 +1414,13 @@ class Corr: return Corr(newcontent) -def _sort_vectors(vec_set, ts): +def _sort_vectors(vec_set_in, ts): """Helper function used to find a set of Eigenvectors consistent over all timeslices""" + + if isinstance(vec_set_in[ts][0][0], Obs): + vec_set = [anp.vectorize(lambda x: float(x))(vi) if vi is not None else vi for vi in vec_set_in] + else: + vec_set = vec_set_in reference_sorting = np.array(vec_set[ts]) N = reference_sorting.shape[0] sorted_vec_set = [] @@ -1406,9 +1439,9 @@ def _sort_vectors(vec_set, ts): if current_score > best_score: best_score = current_score best_perm = perm - sorted_vec_set.append([vec_set[t][k] for k in best_perm]) + sorted_vec_set.append([vec_set_in[t][k] for k in best_perm]) else: - sorted_vec_set.append(vec_set[t]) + sorted_vec_set.append(vec_set_in[t]) return sorted_vec_set @@ -1418,10 +1451,63 @@ def _check_for_none(corr, entry): return len(list(filter(None, np.asarray(entry).flatten()))) < corr.N ** 2 -def _GEVP_solver(Gt, G0): - """Helper function for solving the GEVP and sorting the eigenvectors. +def _GEVP_solver(Gt, G0, method='eigh', chol_inv=None): + r"""Helper function for solving the GEVP and sorting the eigenvectors. + + Solves $G(t)v_i=\lambda_i G(t_0)v_i$ and returns the eigenvectors v_i The helper function assumes that both provided matrices are symmetric and only processes the lower triangular part of both matrices. In case the matrices - are not symmetric the upper triangular parts are effectively discarded.""" - return scipy.linalg.eigh(Gt, G0, lower=True)[1].T[::-1] + are not symmetric the upper triangular parts are effectively discarded. + + Parameters + ---------- + Gt : array + The correlator at time t for the left hand side of the GEVP + G0 : array + The correlator at time t0 for the right hand side of the GEVP + Method used to solve the GEVP. + - "eigh": Use scipy.linalg.eigh to solve the GEVP. + - "cholesky": Use manually implemented solution via the Cholesky decomposition. + chol_inv : array, optional + Inverse of the Cholesky decomposition of G0. May be provided to + speed up the computation in the case of method=='cholesky' + + """ + if isinstance(G0[0][0], Obs): + vector_obs = True + else: + vector_obs = False + + if method == 'cholesky': + if vector_obs: + cholesky = linalg.cholesky + inv = linalg.inv + eigv = linalg.eigv + matmul = linalg.matmul + else: + cholesky = np.linalg.cholesky + inv = np.linalg.inv + + def eigv(x, **kwargs): + return np.linalg.eigh(x)[1] + + def matmul(*operands): + return np.linalg.multi_dot(operands) + N = Gt.shape[0] + output = [[] for j in range(N)] + if chol_inv is None: + chol = cholesky(G0) # This will automatically report if the matrix is not pos-def + chol_inv = inv(chol) + + try: + new_matrix = matmul(chol_inv, Gt, chol_inv.T) + ev = eigv(new_matrix) + ev = matmul(chol_inv.T, ev) + output = np.flip(ev, axis=1).T + except (np.linalg.LinAlgError, TypeError, ValueError): # The above code can fail because of linalg-errors or because the entry of the corr is None + for s in range(N): + output[s] = None + return output + elif method == 'eigh': + return scipy.linalg.eigh(Gt, G0, lower=True)[1].T[::-1] diff --git a/pyerrors/linalg.py b/pyerrors/linalg.py index 73c93169..5a489e26 100644 --- a/pyerrors/linalg.py +++ b/pyerrors/linalg.py @@ -271,6 +271,12 @@ def eig(obs, **kwargs): return w +def eigv(obs, **kwargs): + """Computes the eigenvectors of a given hermitian matrix of Obs according to np.linalg.eigh.""" + v = derived_observable(lambda x, **kwargs: anp.linalg.eigh(x)[1], obs) + return v + + def pinv(obs, **kwargs): """Computes the Moore-Penrose pseudoinverse of a matrix of Obs.""" return derived_observable(lambda x, **kwargs: anp.linalg.pinv(x), obs) diff --git a/tests/correlators_test.py b/tests/correlators_test.py index 5f213034..d6d2012c 100644 --- a/tests/correlators_test.py +++ b/tests/correlators_test.py @@ -200,17 +200,17 @@ def test_padded_correlator(): def test_corr_exceptions(): obs_a = pe.Obs([np.random.normal(0.1, 0.1, 100)], ['test']) - obs_b= pe.Obs([np.random.normal(0.1, 0.1, 99)], ['test']) + obs_b = pe.Obs([np.random.normal(0.1, 0.1, 99)], ['test']) with pytest.raises(Exception): pe.Corr([obs_a, obs_b]) obs_a = pe.Obs([np.random.normal(0.1, 0.1, 100)], ['test']) - obs_b= pe.Obs([np.random.normal(0.1, 0.1, 100)], ['test'], idl=[range(1, 200, 2)]) + obs_b = pe.Obs([np.random.normal(0.1, 0.1, 100)], ['test'], idl=[range(1, 200, 2)]) with pytest.raises(Exception): pe.Corr([obs_a, obs_b]) obs_a = pe.Obs([np.random.normal(0.1, 0.1, 100)], ['test']) - obs_b= pe.Obs([np.random.normal(0.1, 0.1, 100)], ['test2']) + obs_b = pe.Obs([np.random.normal(0.1, 0.1, 100)], ['test2']) with pytest.raises(Exception): pe.Corr([obs_a, obs_b]) @@ -436,6 +436,7 @@ def test_GEVP_solver(): sp_vecs = [v / np.sqrt((v.T @ mat2 @ v)) for v in sp_vecs] assert np.allclose(sp_vecs, pe.correlators._GEVP_solver(mat1, mat2), atol=1e-14) + assert np.allclose(np.abs(sp_vecs), np.abs(pe.correlators._GEVP_solver(mat1, mat2, method='cholesky'))) def test_GEVP_none_entries(): @@ -552,7 +553,7 @@ def test_corr_no_filtering(): li = [-pe.pseudo_Obs(.2, .1, 'a', samples=10) for i in range(96)] for i in range(len(li)): li[i].idl['a'] = range(1, 21, 2) - c= pe.Corr(li) + c = pe.Corr(li) b = pe.pseudo_Obs(1, 1e-11, 'a', samples=30) c *= b assert np.all([c[0].idl == o.idl for o in c]) @@ -572,6 +573,28 @@ def test_corr_symmetric(): assert scorr[0] == corr[0] +def test_error_GEVP(): + corr = pe.input.json.load_json("tests/data/test_matrix_corr.json.gz") + t0, ts, state = 3, 6, 0 + vec_regular = corr.GEVP(t0=t0)[state][ts] + vec_errors = corr.GEVP(t0=t0, vector_obs=True, auto_gamma=True)[state][ts] + vec_regular_chol = corr.GEVP(t0=t0, method='cholesky')[state][ts] + print(vec_errors) + print(type(vec_errors[0])) + assert(np.isclose(np.asarray([e.value for e in vec_errors]), vec_regular).all()) + assert(all([e.dvalue > 0. for e in vec_errors])) + + projected_regular = corr.projected(vec_regular).content[ts + 1][0] + projected_errors = corr.projected(vec_errors).content[ts + 1][0] + projected_regular.gamma_method() + projected_errors.gamma_method() + assert(projected_errors.dvalue > projected_regular.dvalue) + assert(corr.GEVP(t0, vector_obs=True)[state][42] is None) + + assert(np.isclose(vec_regular_chol, vec_regular).all()) + assert(np.isclose(corr.GEVP(t0=t0, state=state)[ts], vec_regular).all()) + + def test_corr_array_ndim1_init(): y = [pe.pseudo_Obs(2 + np.random.normal(0.0, 0.1), .1, 't') for i in np.arange(5)] cc1 = pe.Corr(y) @@ -688,7 +711,6 @@ def test_matrix_trace(): for el in corr.trace(): assert el == 0 - with pytest.raises(ValueError): corr.item(0, 0).trace() diff --git a/tests/data/test_matrix_corr.json.gz b/tests/data/test_matrix_corr.json.gz new file mode 100644 index 0000000000000000000000000000000000000000..d61b3bcff44e8b15510ded8277cb06921bd09e81 GIT binary patch literal 184942 zcmV)lK%c)KiwFqzUyNh||8!+@bYE>@baH8UUt@1_axQ9fZ*BnGy~~a@!F8QE_frs> 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np.all(np.sort(e) == np.sort(e2))