from functools import partial import enum import jax.numpy as jnp from jax import jit, custom_vjp, vjp, tree_util from jax.lax import cond, while_loop import jax.debug as jdebug from varipeps import varipeps_config, varipeps_global_state from varipeps.peps import PEPS_Tensor, PEPS_Unit_Cell from varipeps.utils.debug_print import debug_print from .structure_factor_absorption import do_absorption_step_structure_factor from .routine import CTMRGNotConvergedError from typing import Sequence, Tuple, List, Optional @enum.unique class CTM_Enum_Structure_Factor(enum.IntEnum): C1 = enum.auto() C2 = enum.auto() C3 = enum.auto() C4 = enum.auto() C1_Phase = enum.auto() C2_Phase = enum.auto() C3_Phase = enum.auto() C4_Phase = enum.auto() T1 = enum.auto() T2 = enum.auto() T3 = enum.auto() T4 = enum.auto() @partial(jit, static_argnums=(2,), inline=True) def _calc_corner_svds_structure_factor( peps_tensors: List[PEPS_Tensor], old_corner_svd: jnp.ndarray, tensor_shape: Optional[Tuple[int, int, int]], ) -> jnp.ndarray: if tensor_shape is None: step_corner_svd = jnp.zeros_like(old_corner_svd) else: step_corner_svd = jnp.zeros(tensor_shape, dtype=jnp.float64) for ti, t in enumerate(peps_tensors): C1_svd = jnp.linalg.svd(t.C1, full_matrices=False, compute_uv=False) step_corner_svd = step_corner_svd.at[ti, 0, : C1_svd.shape[0]].set( C1_svd, indices_are_sorted=True, unique_indices=True ) C2_svd = jnp.linalg.svd(t.C2, full_matrices=False, compute_uv=False) step_corner_svd = step_corner_svd.at[ti, 1, : C2_svd.shape[0]].set( C2_svd, indices_are_sorted=True, unique_indices=True ) C3_svd = jnp.linalg.svd(t.C3, full_matrices=False, compute_uv=False) step_corner_svd = step_corner_svd.at[ti, 2, : C3_svd.shape[0]].set( C3_svd, indices_are_sorted=True, unique_indices=True ) C4_svd = jnp.linalg.svd(t.C4, full_matrices=False, compute_uv=False) step_corner_svd = step_corner_svd.at[ti, 3, : C4_svd.shape[0]].set( C4_svd, indices_are_sorted=True, unique_indices=True ) C1_phase_svd = jnp.linalg.svd(t.C1_phase, full_matrices=False, compute_uv=False) step_corner_svd = step_corner_svd.at[ti, 4, : C1_phase_svd.shape[0]].set( C1_phase_svd, indices_are_sorted=True, unique_indices=True ) C2_phase_svd = jnp.linalg.svd(t.C2_phase, full_matrices=False, compute_uv=False) step_corner_svd = step_corner_svd.at[ti, 5, : C2_phase_svd.shape[0]].set( C2_phase_svd, indices_are_sorted=True, unique_indices=True ) C3_phase_svd = jnp.linalg.svd(t.C3_phase, full_matrices=False, compute_uv=False) step_corner_svd = step_corner_svd.at[ti, 6, : C3_phase_svd.shape[0]].set( C3_phase_svd, indices_are_sorted=True, unique_indices=True ) C4_phase_svd = jnp.linalg.svd(t.C4_phase, full_matrices=False, compute_uv=False) step_corner_svd = step_corner_svd.at[ti, 7, : C4_phase_svd.shape[0]].set( C4_phase_svd, indices_are_sorted=True, unique_indices=True ) return step_corner_svd @jit def _ctmrg_body_func_structure_factor(carry): ( w_tensors, w_unitcell_last_step, converged, last_corner_svd, eps, count, norm_smallest_S, structure_factor_gates, structure_factor_outer_factors, structure_factor_inner_factors, state, config, ) = carry w_unitcell, norm_smallest_S = do_absorption_step_structure_factor( w_tensors, w_unitcell_last_step, structure_factor_gates, structure_factor_outer_factors, structure_factor_inner_factors, config, state, ) verbose_data = [] if config.ctmrg_verbose_output else None if last_corner_svd is None: corner_svd = None converged = False measure = jnp.nan else: corner_svd = _calc_corner_svds_structure_factor( w_unitcell.get_unique_tensors(), last_corner_svd, None ) measure = jnp.linalg.norm(corner_svd - last_corner_svd) converged = measure < eps if config.ctmrg_print_steps: debug_print("CTMRG: {}: {}", count, measure) if config.ctmrg_verbose_output: for ti, ctm_enum_i, diff in verbose_data: debug_print( "CTMRG: Verbose: ti {}, CTM tensor {}, Diff {}", ti, CTM_Enum(ctm_enum_i).name, diff, ) count += 1 return ( w_tensors, w_unitcell, converged, corner_svd, eps, count, norm_smallest_S, structure_factor_gates, structure_factor_outer_factors, structure_factor_inner_factors, state, config, ) @jit def _ctmrg_while_wrapper_structure_factor(start_carry): def cond_func(carry): _, _, converged, _, _, count, _, _, _, _, _, config = carry return jnp.logical_not(converged) & (count < config.ctmrg_max_steps) ( _, working_unitcell, converged, _, _, end_count, norm_smallest_S, _, _, _, _, _, ) = while_loop(cond_func, _ctmrg_body_func_structure_factor, start_carry) return working_unitcell, converged, end_count, norm_smallest_S def calc_ctmrg_env_structure_factor( peps_tensors: Sequence[jnp.ndarray], unitcell: PEPS_Unit_Cell, structure_factor_gates: Sequence[jnp.ndarray], structure_factor_outer_factors: Sequence[float], structure_factor_inner_factors: Sequence[float], *, eps: Optional[float] = None, _return_truncation_eps: bool = False, ) -> PEPS_Unit_Cell: """ Calculate the new converged CTMRG tensors for the unit cell. The function updates the environment all iPEPS tensors in the unit cell according to the periodic structure. This routine also calculates the tensors including the phase factor for a structure factor calculation. Args: peps_tensors (:term:`sequence` of :obj:`jax.numpy.ndarray`): The sequence of unique PEPS tensors the unitcell consists of. unitcell (:obj:`~varipeps.peps.PEPS_Unit_Cell`): The unitcell to work on. structure_factor_gates (:term:`sequence` of :obj:`jax.numpy.ndarray`): The sequence with the observables which is absorbed into the CTM tensors containing the phase for the structure factor calculation. Expected to be a sequence where the gate is already multiplied with identities to match the physical dimension of the coarse-grained tensor structure_factor_outer_factors (:obj:`float`): The sequence with factors used to calculate the new tensors by shifting one site in the square lattice. Likely something like ``jnp.exp(- 1j * q_vector @ r_vector)``. If length two, the first argument will be used for bottom absorption and its complex conjugate for top and the second one for right and its complex conjugate for left absorption. If length four, it will be used in the order (top, bottom, left, right). structure_factor_inner_factors (:term:`sequence` of :obj:`float`): For coarse-grained systems the sequence with the factors used to calculate the phase by shifting one site inside one coarse-grained square site. Set it to None, [] or [1] if system has no coarsed-grained structure. If used likely something like ``jnp.exp(- 1j * q_vector @ r_vector)``. Keyword args: eps (:obj:`float`): The convergence criterion. Returns: :obj:`~varipeps.peps.PEPS_Unit_Cell`: New instance of the unitcell with all updated converged CTMRG tensors of all elements of the unitcell. """ eps = eps if eps is not None else varipeps_config.ctmrg_convergence_eps shape_corner_svd = ( unitcell.get_len_unique_tensors(), 8, unitcell[0, 0][0][0].chi, ) init_corner_singular_vals = _calc_corner_svds_structure_factor( unitcell.get_unique_tensors(), None, shape_corner_svd ) initial_unitcell = unitcell working_unitcell = unitcell varipeps_global_state.ctmrg_effective_truncation_eps = None norm_smallest_S = jnp.nan already_tried_chi = {working_unitcell[0, 0][0][0].chi} while True: tmp_count = 0 corner_singular_vals = None while any( i.C1.shape[0] != i.chi for i in working_unitcell.get_unique_tensors() ): ( _, working_unitcell, _, corner_singular_vals, _, tmp_count, _, _, _, _, _, _, ) = _ctmrg_body_func_structure_factor( ( peps_tensors, working_unitcell, False, init_corner_singular_vals, eps, tmp_count, jnp.inf, structure_factor_gates, structure_factor_outer_factors, structure_factor_inner_factors, varipeps_global_state, varipeps_config, ) ) working_unitcell, converged, end_count, norm_smallest_S = ( _ctmrg_while_wrapper_structure_factor( ( peps_tensors, working_unitcell, False, ( corner_singular_vals if corner_singular_vals is not None else init_corner_singular_vals ), eps, tmp_count, jnp.inf, structure_factor_gates, structure_factor_outer_factors, structure_factor_inner_factors, varipeps_global_state, varipeps_config, ) ) ) current_truncation_eps = ( varipeps_config.ctmrg_truncation_eps if varipeps_global_state.ctmrg_effective_truncation_eps is None else varipeps_global_state.ctmrg_effective_truncation_eps ) if ( varipeps_config.ctmrg_heuristic_increase_chi and norm_smallest_S > varipeps_config.ctmrg_heuristic_increase_chi_threshold and working_unitcell[0, 0][0][0].chi < working_unitcell[0, 0][0][0].max_chi ): new_chi = ( working_unitcell[0, 0][0][0].chi + varipeps_config.ctmrg_heuristic_increase_chi_step_size ) if new_chi > working_unitcell[0, 0][0][0].max_chi: new_chi = working_unitcell[0, 0][0][0].max_chi if not new_chi in already_tried_chi: working_unitcell = working_unitcell.change_chi(new_chi) initial_unitcell = initial_unitcell.change_chi(new_chi) if varipeps_config.ctmrg_print_steps: debug_print( "CTMRG: Increasing chi to {} since smallest SVD Norm was {}.", new_chi, norm_smallest_S, ) already_tried_chi.add(new_chi) continue elif ( varipeps_config.ctmrg_heuristic_decrease_chi and norm_smallest_S < current_truncation_eps and working_unitcell[0, 0][0][0].chi > 2 ): new_chi = ( working_unitcell[0, 0][0][0].chi - varipeps_config.ctmrg_heuristic_decrease_chi_step_size ) if new_chi < 2: new_chi = 2 if not new_chi in already_tried_chi: working_unitcell = working_unitcell.change_chi(new_chi) if varipeps_config.ctmrg_print_steps: debug_print( "CTMRG: Decreasing chi to {} since smallest SVD Norm was {}.", new_chi, norm_smallest_S, ) already_tried_chi.add(new_chi) continue if ( varipeps_config.ctmrg_increase_truncation_eps and end_count == varipeps_config.ctmrg_max_steps and not converged ): new_truncation_eps = ( current_truncation_eps * varipeps_config.ctmrg_increase_truncation_eps_factor ) if ( new_truncation_eps <= varipeps_config.ctmrg_increase_truncation_eps_max_value ): if varipeps_config.ctmrg_print_steps: debug_print( "CTMRG: Increasing SVD truncation eps to {}.", new_truncation_eps, ) varipeps_global_state.ctmrg_effective_truncation_eps = ( new_truncation_eps ) working_unitcell = initial_unitcell already_tried_chi = {working_unitcell[0, 0][0][0].chi} continue break if _return_truncation_eps: last_truncation_eps = varipeps_global_state.ctmrg_effective_truncation_eps varipeps_global_state.ctmrg_effective_truncation_eps = None if ( varipeps_config.ctmrg_fail_if_not_converged and end_count == varipeps_config.ctmrg_max_steps and not converged ): raise CTMRGNotConvergedError if _return_truncation_eps: return working_unitcell, last_truncation_eps, norm_smallest_S return working_unitcell, norm_smallest_S