import jax.numpy as jnp from jax import value_and_grad from varipeps import varipeps_config from varipeps.peps import PEPS_Unit_Cell from varipeps.expectation import Expectation_Model from varipeps.ctmrg import calc_ctmrg_env, calc_ctmrg_env_custom_rule from varipeps.mapping import Map_To_PEPS_Model from typing import Sequence, Tuple, cast, Optional, Callable, Dict def _map_tensors( input_tensors: Sequence[jnp.ndarray], unitcell: PEPS_Unit_Cell, convert_to_unitcell_func: Optional[Map_To_PEPS_Model], is_spiral_peps: bool = False, ) -> Tuple[Sequence[jnp.ndarray], PEPS_Unit_Cell]: if convert_to_unitcell_func is not None: if unitcell is None: if is_spiral_peps: peps_tensors, unitcell, spiral_vectors = convert_to_unitcell_func( input_tensors, generate_unitcell=True ) else: peps_tensors, unitcell = convert_to_unitcell_func( input_tensors, generate_unitcell=True ) else: if is_spiral_peps: peps_tensors, spiral_vectors = convert_to_unitcell_func( input_tensors, generate_unitcell=False ) else: peps_tensors = convert_to_unitcell_func( input_tensors, generate_unitcell=False ) old_tensors = unitcell.get_unique_tensors() if not all( jnp.allclose(ti, tj_obj.tensor) for ti, tj_obj in zip(peps_tensors, old_tensors, strict=True) ): raise ValueError( "Input tensors and provided unitcell are not the same state." ) unitcell = unitcell.replace_unique_tensors( [ old_tensors[i].replace_tensor( peps_tensors[i], reinitialize_env_as_identities=False ) for i in range(len(peps_tensors)) ] ) else: peps_tensors = input_tensors if is_spiral_peps: if isinstance(spiral_vectors, jnp.ndarray): spiral_vectors = (spiral_vectors,) return peps_tensors, unitcell, spiral_vectors return peps_tensors, unitcell def calc_ctmrg_expectation( input_tensors: Sequence[jnp.ndarray], unitcell: PEPS_Unit_Cell, expectation_func: Expectation_Model, convert_to_unitcell_func: Optional[Map_To_PEPS_Model], additional_input: Dict[str, jnp.ndarray] = dict(), *, enforce_elementwise_convergence: Optional[bool] = None, ) -> Tuple[jnp.ndarray, PEPS_Unit_Cell]: """ Calculate the CTMRG environment and the (energy) expectation value for a iPEPS unitcell. Args: input_tensors (:term:`sequence` of :obj:`jax.numpy.ndarray`): Sequence of the tensors the unitcell consists of. unitcell (:obj:`~varipeps.peps.PEPS_Unit_Cell`): The PEPS unitcell to work on. expectation_func (:obj:`~varipeps.expectation.Expectation_Model`): Callable to calculate the expectation value. convert_to_unitcell_func (:obj:`~varipeps.mapping.Map_To_PEPS_Model`): Function to convert the `input_tensors` to a PEPS unitcell. If ommited, it is assumed that a PEPS unitcell is the input. additional_input (:obj:`dict` of :obj:`str` to :obj:`jax.numpy.ndarray` mapping): Optional dict with additional inputs which should be considered in the calculation of the expectation value. Keyword args: enforce_elementwise_convergence (obj:`bool`): Enforce elementwise convergence of the CTM tensors instead of only convergence of the singular values of the corners. Returns: :obj:`tuple`\ (:obj:`jax.numpy.ndarray`, :obj:`~varipeps.peps.PEPS_Unit_Cell`): Tuple consisting of the calculated expectation value and the new unitcell. """ state_split_transfer = unitcell.is_split_transfer() spiral_vectors = additional_input.get("spiral_vectors") if expectation_func.is_spiral_peps and spiral_vectors is None: peps_tensors, unitcell, spiral_vectors = _map_tensors( input_tensors, unitcell, convert_to_unitcell_func, True ) if any(i.size == 1 for i in spiral_vectors): spiral_vectors_x = additional_input.get("spiral_vectors_x") spiral_vectors_y = additional_input.get("spiral_vectors_y") if spiral_vectors_x is not None: if isinstance(spiral_vectors_x, jnp.ndarray): spiral_vectors_x = (spiral_vectors_x,) spiral_vectors = tuple( jnp.array((sx, sy)) for sx, sy in zip(spiral_vectors_x, spiral_vectors, strict=True) ) elif spiral_vectors_y is not None: if isinstance(spiral_vectors_y, jnp.ndarray): spiral_vectors_y = (spiral_vectors_y,) spiral_vectors = tuple( jnp.array((sx, sy)) for sx, sy in zip(spiral_vectors, spiral_vectors_y, strict=True) ) else: peps_tensors, unitcell = _map_tensors( input_tensors, unitcell, convert_to_unitcell_func, False ) if state_split_transfer != unitcell.is_split_transfer(): raise ValueError("Map function is not split transfer aware. Please fix that!") new_unitcell, max_trunc_error = calc_ctmrg_env( peps_tensors, unitcell, enforce_elementwise_convergence=enforce_elementwise_convergence, ) exp_unitcell = new_unitcell.convert_to_full_transfer() if expectation_func.is_spiral_peps: return cast( jnp.ndarray, expectation_func(peps_tensors, exp_unitcell, spiral_vectors) ), ( new_unitcell, max_trunc_error, ) return cast(jnp.ndarray, expectation_func(peps_tensors, exp_unitcell)), ( new_unitcell, max_trunc_error, ) calc_ctmrg_expectation_value_and_grad = value_and_grad( calc_ctmrg_expectation, has_aux=True ) def calc_preconverged_ctmrg_value_and_grad( input_tensors: Sequence[jnp.ndarray], unitcell: PEPS_Unit_Cell, expectation_func: Expectation_Model, convert_to_unitcell_func: Optional[Map_To_PEPS_Model], additional_input: Dict[str, jnp.ndarray] = dict(), *, calc_preconverged: bool = True, ) -> Tuple[Tuple[jnp.ndarray, PEPS_Unit_Cell], Sequence[jnp.ndarray]]: """ Calculate the CTMRG environment and the (energy) expectation value as well as the gradient of this steps for a iPEPS unitcell. To reduce the memory footprint of the automatic differentiation this function first calculates only the CTMRG env without the gradient for a less strict convergence and then calculates the gradient for the remaining CTMRG steps. Args: input_tensors (:term:`sequence` of :obj:`jax.numpy.ndarray`): Sequence of the tensors the unitcell consists of. unitcell (:obj:`~varipeps.peps.PEPS_Unit_Cell`): The PEPS unitcell to work on. expectation_func (:obj:`~varipeps.expectation.Expectation_Model`): Callable to calculate the expectation value. convert_to_unitcell_func (:obj:`~varipeps.mapping.Map_To_PEPS_Model`): Function to convert the `input_tensors` to a PEPS unitcell. If ommited, it is assumed that a PEPS unitcell is the input. additional_input (:obj:`dict` of :obj:`str` to :obj:`jax.numpy.ndarray` mapping): Optional dict with additional inputs which should be considered in the calculation of the expectation value. Keyword args: calc_preconverged (:obj:`bool`): Flag if the above described procedure to calculate a pre-converged environment should be used. Returns: :obj:`tuple`\ (:obj:`tuple`\ (:obj:`jax.numpy.ndarray`, :obj:`~varipeps.peps.PEPS_Unit_Cell`), :obj:`tuple`\ (:obj:`jax.numpy.ndarray`)): Tuple with two element: 1. Tuple consisting of the calculated expectation value and the new unitcell. 2. The calculated gradient. """ state_split_transfer = unitcell.is_split_transfer() spiral_vectors = additional_input.get("spiral_vectors") if expectation_func.is_spiral_peps and spiral_vectors is None: peps_tensors, unitcell, spiral_vectors = _map_tensors( input_tensors, unitcell, convert_to_unitcell_func, True ) if any(i.size == 1 for i in spiral_vectors): spiral_vectors_x = additional_input.get("spiral_vectors_x") spiral_vectors_y = additional_input.get("spiral_vectors_y") if spiral_vectors_x is not None: if isinstance(spiral_vectors_x, jnp.ndarray): spiral_vectors_x = (spiral_vectors_x,) spiral_vectors = tuple( jnp.array((sx, sy)) for sx, sy in zip(spiral_vectors_x, spiral_vectors, strict=True) ) elif spiral_vectors_y is not None: if isinstance(spiral_vectors_y, jnp.ndarray): spiral_vectors_y = (spiral_vectors_y,) spiral_vectors = tuple( jnp.array((sx, sy)) for sx, sy in zip(spiral_vectors, spiral_vectors_y, strict=True) ) else: peps_tensors, unitcell = _map_tensors( input_tensors, unitcell, convert_to_unitcell_func, False ) if state_split_transfer != unitcell.is_split_transfer(): raise ValueError("Map function is not split transfer aware. Please fix that!") if calc_preconverged: preconverged_unitcell, _ = calc_ctmrg_env( peps_tensors, unitcell, eps=varipeps_config.optimizer_ctmrg_preconverged_eps, ) else: preconverged_unitcell = unitcell ( expectation_value, (final_unitcell, max_trunc_error), ), gradient = calc_ctmrg_expectation_value_and_grad( peps_tensors, preconverged_unitcell, expectation_func, ) return (expectation_value, final_unitcell, max_trunc_error), gradient def calc_ctmrg_expectation_custom( input_tensors: Sequence[jnp.ndarray], unitcell: PEPS_Unit_Cell, expectation_func: Expectation_Model, convert_to_unitcell_func: Optional[Map_To_PEPS_Model], additional_input: Dict[str, jnp.ndarray] = dict(), ) -> Tuple[jnp.ndarray, PEPS_Unit_Cell]: """ Calculate the CTMRG environment and the (energy) expectation value for a iPEPS unitcell using the custom VJP rule implementation. Args: input_tensors (:term:`sequence` of :obj:`jax.numpy.ndarray`): Sequence of the tensors the unitcell consists of. unitcell (:obj:`~varipeps.peps.PEPS_Unit_Cell`): The PEPS unitcell to work on. expectation_func (:obj:`~varipeps.expectation.Expectation_Model`): Callable to calculate the expectation value. convert_to_unitcell_func (:obj:`~varipeps.mapping.Map_To_PEPS_Model`): Function to convert the `input_tensors` to a PEPS unitcell. If ommited, it is assumed that a PEPS unitcell is the input. additional_input (:obj:`dict` of :obj:`str` to :obj:`jax.numpy.ndarray` mapping): Dict with additional inputs which should be considered in the calculation of the expectation value. Returns: :obj:`tuple`\ (:obj:`jax.numpy.ndarray`, :obj:`~varipeps.peps.PEPS_Unit_Cell`): Tuple consisting of the calculated expectation value and the new unitcell. """ state_split_transfer = unitcell.is_split_transfer() spiral_vectors = additional_input.get("spiral_vectors") if expectation_func.is_spiral_peps and spiral_vectors is None: peps_tensors, unitcell, spiral_vectors = _map_tensors( input_tensors, unitcell, convert_to_unitcell_func, True ) if any(i.size == 1 for i in spiral_vectors): spiral_vectors_x = additional_input.get("spiral_vectors_x") spiral_vectors_y = additional_input.get("spiral_vectors_y") if spiral_vectors_x is not None: if isinstance(spiral_vectors_x, jnp.ndarray): spiral_vectors_x = (spiral_vectors_x,) spiral_vectors = tuple( jnp.array((sx, sy)) for sx, sy in zip(spiral_vectors_x, spiral_vectors, strict=True) ) elif spiral_vectors_y is not None: if isinstance(spiral_vectors_y, jnp.ndarray): spiral_vectors_y = (spiral_vectors_y,) spiral_vectors = tuple( jnp.array((sx, sy)) for sx, sy in zip(spiral_vectors, spiral_vectors_y, strict=True) ) else: peps_tensors, unitcell = _map_tensors( input_tensors, unitcell, convert_to_unitcell_func, False ) if state_split_transfer != unitcell.is_split_transfer(): raise ValueError("Map function is not split transfer aware. Please fix that!") new_unitcell, max_trunc_error = calc_ctmrg_env_custom_rule(peps_tensors, unitcell) exp_unitcell = new_unitcell.convert_to_full_transfer() if expectation_func.is_spiral_peps: return cast( jnp.ndarray, expectation_func(peps_tensors, exp_unitcell, spiral_vectors) ), ( new_unitcell, max_trunc_error, ) return cast(jnp.ndarray, expectation_func(peps_tensors, exp_unitcell)), ( new_unitcell, max_trunc_error, ) calc_ctmrg_expectation_custom_value_and_grad = value_and_grad( calc_ctmrg_expectation_custom, has_aux=True )