from dataclasses import dataclass from functools import partial import h5py import jax import jax.numpy as jnp from jax import jit from varipeps import varipeps_config from varipeps.peps import PEPS_Tensor, PEPS_Unit_Cell from varipeps.contractions import apply_contraction_jitted from .model import Expectation_Model from .spiral_helpers import apply_unitary from varipeps.utils.debug_print import debug_print from typing import Sequence, List, Tuple, Union, Optional def calc_triangular_two_sites_workhorse( density_matrix_left, density_matrix_right, gates, real_result=False, ): density_matrix_left = density_matrix_left.reshape( density_matrix_left.shape[0], density_matrix_left.shape[1], -1 ) density_matrix_right = density_matrix_right.reshape( -1, density_matrix_right.shape[-2], density_matrix_right.shape[-1] ) density_matrix = jnp.tensordot( density_matrix_left, density_matrix_right, ((2,), (0,)) ) density_matrix = density_matrix.transpose(0, 2, 1, 3) density_matrix = density_matrix.reshape( density_matrix.shape[0] * density_matrix.shape[1], density_matrix.shape[2] * density_matrix.shape[3], ) norm = jnp.trace(density_matrix) if real_result: return [ jnp.real(jnp.tensordot(density_matrix, g, ((0, 1), (0, 1))) / norm) for g in gates ] else: return [ jnp.tensordot(density_matrix, g, ((0, 1), (0, 1))) / norm for g in gates ] @partial(jit, static_argnums=(3,)) def calc_triangular_two_sites_horizontal( peps_tensors, peps_tensor_objs, gates, real_result=False, ): density_matrix_left = apply_contraction_jitted( "triangular_ctmrg_two_site_expectation_horizontal_left", [peps_tensors[0]], [peps_tensor_objs[0]], [], ) density_matrix_right = apply_contraction_jitted( "triangular_ctmrg_two_site_expectation_horizontal_right", [peps_tensors[1]], [peps_tensor_objs[1]], [], ) return calc_triangular_two_sites_workhorse( density_matrix_left, density_matrix_right, gates, real_result ) @partial(jit, static_argnums=(3,)) def calc_triangular_two_sites_vertical( peps_tensors, peps_tensor_objs, gates, real_result=False, ): density_matrix_top = apply_contraction_jitted( "triangular_ctmrg_two_site_expectation_vertical_top", [peps_tensors[0]], [peps_tensor_objs[0]], [], ) density_matrix_bottom = apply_contraction_jitted( "triangular_ctmrg_two_site_expectation_vertical_bottom", [peps_tensors[1]], [peps_tensor_objs[1]], [], ) return calc_triangular_two_sites_workhorse( density_matrix_top, density_matrix_bottom, gates, real_result ) @partial(jit, static_argnums=(3,)) def calc_triangular_two_sites_diagonal( peps_tensors, peps_tensor_objs, gates, real_result=False, ): density_matrix_top = apply_contraction_jitted( "triangular_ctmrg_two_site_expectation_diagonal_top", [peps_tensors[0]], [peps_tensor_objs[0]], [], ) density_matrix_bottom = apply_contraction_jitted( "triangular_ctmrg_two_site_expectation_diagonal_bottom", [peps_tensors[1]], [peps_tensor_objs[1]], [], ) return calc_triangular_two_sites_workhorse( density_matrix_top, density_matrix_bottom, gates, real_result ) @dataclass class Triangular_Two_Sites_Expectation_Value(Expectation_Model): horizontal_gates: Sequence[jnp.ndarray] vertical_gates: Sequence[jnp.ndarray] diagonal_gates: Sequence[jnp.ndarray] real_d: int normalization_factor: int = 1 is_spiral_peps: bool = False spiral_unitary_operator: Optional[jnp.ndarray] = None def __post_init__(self) -> None: if isinstance(self.horizontal_gates, jnp.ndarray): self.horizontal_gates = (self.horizontal_gates,) if isinstance(self.vertical_gates, jnp.ndarray): self.vertical_gates = (self.vertical_gates,) if isinstance(self.diagonal_gates, jnp.ndarray): self.diagonal_gates = (self.diagonal_gates,) if ( len(self.horizontal_gates) > 0 and len(self.vertical_gates) > 0 and len(self.diagonal_gates) > 0 and len(self.horizontal_gates) != len(self.vertical_gates) != len(self.diagonal_gates) ): raise ValueError("Length of horizontal and vertical gates mismatch.") if self.is_spiral_peps: self._spiral_D, self._spiral_sigma = jnp.linalg.eigh( self.spiral_unitary_operator ) def __call__( self, peps_tensors: Sequence[jnp.ndarray], unitcell: PEPS_Unit_Cell, spiral_vectors: Optional[Union[jnp.ndarray, Sequence[jnp.ndarray]]] = None, *, normalize_by_size: bool = True, only_unique: bool = True, ) -> Union[jnp.ndarray, List[jnp.ndarray]]: result_type = ( jnp.float64 if all(jnp.allclose(g, g.T.conj()) for g in self.horizontal_gates) and all(jnp.allclose(g, g.T.conj()) for g in self.vertical_gates) and all(jnp.allclose(g, g.T.conj()) for g in self.diagonal_gates) else jnp.complex128 ) result = [ jnp.array(0, dtype=result_type) for _ in range(len(self.horizontal_gates)) ] if self.is_spiral_peps: if isinstance(spiral_vectors, jnp.ndarray): spiral_vectors = (spiral_vectors,) working_h_gates = [ apply_unitary( h, jnp.array((0, 1)), spiral_vectors, self._spiral_D, self._spiral_sigma, self.real_d, 2, (1,), varipeps_config.spiral_wavevector_type, ) for h in self.horizontal_gates ] working_v_gates = [ apply_unitary( v, jnp.array((1, 0)), spiral_vectors, self._spiral_D, self._spiral_sigma, self.real_d, 2, (1,), varipeps_config.spiral_wavevector_type, ) for v in self.vertical_gates ] working_d_gates = [ apply_unitary( d, jnp.array((1, 1)), spiral_vectors, self._spiral_D, self._spiral_sigma, self.real_d, 2, (1,), varipeps_config.spiral_wavevector_type, ) for d in self.diagonal_gates ] else: working_h_gates = self.horizontal_gates working_v_gates = self.vertical_gates working_d_gates = self.diagonal_gates for x, iter_rows in unitcell.iter_all_rows(only_unique=only_unique): for y, view in iter_rows: horizontal_tensors_i = view.get_indices((0, slice(0, 2, None))) horizontal_tensors = [peps_tensors[i] for i in horizontal_tensors_i[0]] horizontal_tensor_objs = view[0, :2][0] step_result_horizontal = calc_triangular_two_sites_horizontal( horizontal_tensors, horizontal_tensor_objs, working_h_gates, result_type == jnp.float64, ) vertical_tensors_i = view.get_indices((slice(0, 2, None), 0)) vertical_tensors = [ peps_tensors[vertical_tensors_i[0][0]], peps_tensors[vertical_tensors_i[1][0]], ] vertical_tensor_objs = [view[0, 0][0][0], view[1, 0][0][0]] step_result_vertical = calc_triangular_two_sites_vertical( vertical_tensors, vertical_tensor_objs, working_v_gates, result_type == jnp.float64, ) diagonal_tensors_i = view.get_indices( (slice(0, 2, None), slice(0, 2, None)) ) diagonal_tensors = [ peps_tensors[diagonal_tensors_i[0][0]], peps_tensors[diagonal_tensors_i[1][1]], ] diagonal_tensor_objs = [view[0, 0][0][0], view[1, 1][0][0]] step_result_diagonal = calc_triangular_two_sites_diagonal( diagonal_tensors, diagonal_tensor_objs, working_d_gates, result_type == jnp.float64, ) for sr_i, (sr_h, sr_v, sr_d) in enumerate( zip( step_result_horizontal, step_result_vertical, step_result_diagonal, strict=True, ) ): result[sr_i] += sr_h + sr_v + sr_d if normalize_by_size: if only_unique: size = unitcell.get_len_unique_tensors() else: size = unitcell.get_size()[0] * unitcell.get_size()[1] size = size * self.normalization_factor result = [r / size for r in result] if len(result) == 1: return result[0] else: return result def save_to_group(self, grp: h5py.Group): cls = type(self) grp.attrs["class"] = f"{cls.__module__}.{cls.__qualname__}" grp_gates = grp.create_group("gates", track_order=True) grp_gates.attrs["len"] = len(self.horizontal_gates) for i, (h_g, v_g, d_g) in enumerate( zip( self.horizontal_gates, self.vertical_gates, self.diagonal_gates, strict=True, ) ): grp_gates.create_dataset( f"horizontal_gate_{i:d}", data=h_g, compression="gzip", compression_opts=6, ) grp_gates.create_dataset( f"vertical_gate_{i:d}", data=v_g, compression="gzip", compression_opts=6 ) grp_gates.create_dataset( f"diagonal_gate_{i:d}", data=d_g, compression="gzip", compression_opts=6 ) grp.attrs["real_d"] = self.real_d grp.attrs["normalization_factor"] = self.normalization_factor grp.attrs["is_spiral_peps"] = self.is_spiral_peps if self.is_spiral_peps: grp.create_dataset( "spiral_unitary_operator", data=self.spiral_unitary_operator, compression="gzip", compression_opts=6, ) @classmethod def load_from_group(cls, grp: h5py.Group): if not grp.attrs["class"] == f"{cls.__module__}.{cls.__qualname__}": raise ValueError( "The HDF5 group suggests that this is not the right class to load data from it." ) horizontal_gates = tuple( jnp.asarray(grp["gates"][f"horizontal_gate_{i:d}"]) for i in range(grp["gates"].attrs["len"]) ) vertical_gates = tuple( jnp.asarray(grp["gates"][f"vertical_gate_{i:d}"]) for i in range(grp["gates"].attrs["len"]) ) diagonal_gates = tuple( jnp.asarray(grp["gates"][f"diagonal_gate_{i:d}"]) for i in range(grp["gates"].attrs["len"]) ) is_spiral_peps = grp.attrs["is_spiral_peps"] if is_spiral_peps: spiral_unitary_operator = jnp.asarray(grp["spiral_unitary_operator"]) else: spiral_unitary_operator = None return cls( horizontal_gates=horizontal_gates, vertical_gates=vertical_gates, diagonal_gates=diagonal_gates, real_d=grp.attrs["real_d"], normalization_factor=grp.attrs["normalization_factor"], is_spiral_peps=is_spiral_peps, spiral_unitary_operator=spiral_unitary_operator, ) def get_triangle_gates(vertical_e, horizontal_e, diagonal_e, d): Id_other_site = jnp.eye(d**1) vertical_12 = jnp.kron(vertical_e, Id_other_site) horizontal_23 = jnp.kron(Id_other_site, horizontal_e) diagonal_base = jnp.kron(diagonal_e, Id_other_site) diagonal_base = diagonal_base.reshape(d, d, d, d, d, d) diagonal_13 = diagonal_base.transpose((0, 2, 1, 3, 5, 4)) diagonal_13 = diagonal_13.reshape(d**3, d**3) return ( vertical_12, horizontal_23, diagonal_13, ) @partial(jit, static_argnums=(3, 4)) def _calc_triangle_gate( vertical_gates: Sequence[jnp.ndarray], horizontal_gates: Sequence[jnp.ndarray], diagonal_gates: Sequence[jnp.ndarray], d: int, result_length: int, ): result = [None] * result_length single_gates = [None] * result_length for i, (vertical_e, horizontal_e, diagonal_e) in enumerate( zip(vertical_gates, horizontal_gates, diagonal_gates, strict=True) ): ( vertical_12, horizontal_23, diagonal_13, ) = get_triangle_gates(vertical_e, horizontal_e, diagonal_e, d) result[i] = vertical_12 + horizontal_23 + diagonal_13 single_gates[i] = ( vertical_12, horizontal_23, diagonal_13, ) return result, single_gates @partial(jit, static_argnums=(3,)) def calc_triangular_nearest_triangle( peps_tensors, peps_tensor_objs, gates, real_result=False, ): density_matrix_90 = apply_contraction_jitted( "triangular_ctmrg_corner_90_expectation", [peps_tensors[0]], [peps_tensor_objs[0]], [], ) density_matrix_210 = apply_contraction_jitted( "triangular_ctmrg_corner_210_expectation", [peps_tensors[1]], [peps_tensor_objs[1]], [], ) density_matrix_330 = apply_contraction_jitted( "triangular_ctmrg_corner_330_expectation", [peps_tensors[2]], [peps_tensor_objs[2]], [], ) density_matrix = jnp.tensordot( density_matrix_210, density_matrix_90, ((5, 6, 7), (2, 3, 4)) ) density_matrix = jnp.tensordot( density_matrix, density_matrix_330, ( (2, 3, 4, 7, 8, 9), (5, 6, 7, 2, 3, 4), ), ) density_matrix = density_matrix.transpose(2, 0, 4, 3, 1, 5) density_matrix = density_matrix.reshape( density_matrix.shape[0] * density_matrix.shape[1] * density_matrix.shape[2], density_matrix.shape[3] * density_matrix.shape[4] * density_matrix.shape[5], ) norm = jnp.trace(density_matrix) if real_result: return [ jnp.real(jnp.tensordot(density_matrix, g, ((0, 1), (0, 1))) / norm) for g in gates ] else: return [ jnp.tensordot(density_matrix, g, ((0, 1), (0, 1))) / norm for g in gates ] @dataclass class Triangular_Two_Sites_Expectation_Value_2(Expectation_Model): horizontal_gates: Sequence[jnp.ndarray] vertical_gates: Sequence[jnp.ndarray] diagonal_gates: Sequence[jnp.ndarray] real_d: int normalization_factor: int = 1 is_spiral_peps: bool = False spiral_unitary_operator: Optional[jnp.ndarray] = None def __post_init__(self) -> None: if isinstance(self.horizontal_gates, jnp.ndarray): self.horizontal_gates = (self.horizontal_gates,) if isinstance(self.vertical_gates, jnp.ndarray): self.vertical_gates = (self.vertical_gates,) if isinstance(self.diagonal_gates, jnp.ndarray): self.diagonal_gates = (self.diagonal_gates,) if ( len(self.vertical_gates) > 0 and len(self.horizontal_gates) > 0 and len(self.diagonal_gates) > 0 and len(self.vertical_gates) != len(self.horizontal_gates) != len(self.diagonal_gates) ): raise ValueError("Length of horizontal and vertical gates mismatch.") tmp_result = _calc_triangle_gate( self.vertical_gates, self.horizontal_gates, self.diagonal_gates, self.real_d, len(self.vertical_gates), ) self._full_triangle_tuple, self._triangle_single_gates = tuple( tmp_result[0] ), tuple(tmp_result[1]) self._result_type = ( jnp.float64 if all(jnp.allclose(g, g.T.conj()) for g in self.vertical_gates) and all(jnp.allclose(g, g.T.conj()) for g in self.horizontal_gates) and all(jnp.allclose(g, g.T.conj()) for g in self.diagonal_gates) else jnp.complex128 ) if self.is_spiral_peps: self._spiral_D, self._spiral_sigma = jnp.linalg.eigh( self.spiral_unitary_operator ) def __call__( self, peps_tensors: Sequence[jnp.ndarray], unitcell: PEPS_Unit_Cell, spiral_vectors: Optional[Union[jnp.ndarray, Sequence[jnp.ndarray]]] = None, *, normalize_by_size: bool = True, only_unique: bool = True, ) -> Union[jnp.ndarray, List[jnp.ndarray]]: result = [ jnp.array(0, dtype=self._result_type) for _ in range(len(self.vertical_gates)) ] # if return_single_gate_results: # single_gates_result = [dict()] * len(self.vertical_gates) if self.is_spiral_peps: if isinstance(spiral_vectors, jnp.ndarray): spiral_vectors = (spiral_vectors,) # apply unitary rotation to index at position (1, 0) working_t_gates = [ apply_unitary( t, jnp.array((1, 0)), spiral_vectors, self._spiral_D, self._spiral_sigma, self.real_d, 3, (1,), varipeps_config.spiral_wavevector_type, ) for t in self._full_triangle_tuple ] # apply unitary rotation to index at position (1, 1) working_t_gates = [ apply_unitary( t, jnp.array((1, 1)), spiral_vectors, self._spiral_D, self._spiral_sigma, self.real_d, 3, (2,), varipeps_config.spiral_wavevector_type, ) for t in working_t_gates ] else: working_t_gates = self._full_triangle_tuple for x, iter_rows in unitcell.iter_all_rows(only_unique=only_unique): for y, view in iter_rows: triangle_tensors_i = view.get_indices( (slice(0, 2, None), slice(0, 2, None)) ) triangle_tensors = [ peps_tensors[j] for i in triangle_tensors_i for j in i ] triangle_tensor_objs = [j for i in view[0:2, :2] for j in i] step_result_triangle = calc_triangular_nearest_triangle( (triangle_tensors[0], triangle_tensors[2], triangle_tensors[3]), ( triangle_tensor_objs[0], triangle_tensor_objs[2], triangle_tensor_objs[3], ), working_t_gates, self._result_type is jnp.float64, ) for sr_i, (sr_t,) in enumerate( zip( step_result_triangle, strict=True, ) ): result[sr_i] += sr_t if normalize_by_size: if only_unique: size = unitcell.get_len_unique_tensors() else: size = unitcell.get_size()[0] * unitcell.get_size()[1] size = size * self.normalization_factor result = [r / size for r in result] if len(result) == 1: return result[0] else: return result def save_to_group(self, grp: h5py.Group): cls = type(self) grp.attrs["class"] = f"{cls.__module__}.{cls.__qualname__}" grp_gates = grp.create_group("gates", track_order=True) grp_gates.attrs["len"] = len(self.horizontal_gates) for i, (h_g, v_g, d_g) in enumerate( zip( self.horizontal_gates, self.vertical_gates, self.diagonal_gates, strict=True, ) ): grp_gates.create_dataset( f"horizontal_gate_{i:d}", data=h_g, compression="gzip", compression_opts=6, ) grp_gates.create_dataset( f"vertical_gate_{i:d}", data=v_g, compression="gzip", compression_opts=6 ) grp_gates.create_dataset( f"diagonal_gate_{i:d}", data=d_g, compression="gzip", compression_opts=6 ) grp.attrs["real_d"] = self.real_d grp.attrs["normalization_factor"] = self.normalization_factor grp.attrs["is_spiral_peps"] = self.is_spiral_peps if self.is_spiral_peps: grp.create_dataset( "spiral_unitary_operator", data=self.spiral_unitary_operator, compression="gzip", compression_opts=6, ) @classmethod def load_from_group(cls, grp: h5py.Group): if not grp.attrs["class"] == f"{cls.__module__}.{cls.__qualname__}": raise ValueError( "The HDF5 group suggests that this is not the right class to load data from it." ) horizontal_gates = tuple( jnp.asarray(grp["gates"][f"horizontal_gate_{i:d}"]) for i in range(grp["gates"].attrs["len"]) ) vertical_gates = tuple( jnp.asarray(grp["gates"][f"vertical_gate_{i:d}"]) for i in range(grp["gates"].attrs["len"]) ) diagonal_gates = tuple( jnp.asarray(grp["gates"][f"diagonal_gate_{i:d}"]) for i in range(grp["gates"].attrs["len"]) ) is_spiral_peps = grp.attrs["is_spiral_peps"] if is_spiral_peps: spiral_unitary_operator = jnp.asarray(grp["spiral_unitary_operator"]) else: spiral_unitary_operator = None return cls( horizontal_gates=horizontal_gates, vertical_gates=vertical_gates, diagonal_gates=diagonal_gates, real_d=grp.attrs["real_d"], normalization_factor=grp.attrs["normalization_factor"], is_spiral_peps=is_spiral_peps, spiral_unitary_operator=spiral_unitary_operator, )