"""This module provides class for XC correlation functional."""

from __future__ import annotations

from typing import TYPE_CHECKING, NamedTuple

from monty.functools import lazy_property
from monty.json import MSONable

from pymatgen.core.libxcfunc import LibxcFunc

if TYPE_CHECKING:
    from typing import Any, ClassVar, Literal, Self

__author__ = "Matteo Giantomassi"
__copyright__ = "Copyright 2016, The Materials Project"
__version__ = "3.0.0"  # The libxc version used to generate this file
__maintainer__ = "Matteo Giantomassi"
__email__ = "gmatteo@gmail.com"
__status__ = "Production"
__date__ = "May 16, 2016"


class XcFunc(MSONable):
    """Store information about the XC correlation functional.

    Client code usually creates the object by calling the class methods:

        - from_name
        - from_type_name

    or code-specific methods such as:

        - from_abinit_ixc

    Ax XcFunc instance is hashable and can therefore be used as key in dictionaries.

    The implementation is based on the libxc conventions
    and is inspired to the XML specification for atomic PAW datasets documented at:

        https://wiki.fysik.dtu.dk/gpaw/setups/pawxml.html

    For convenience, part of the pawxml documentation is reported here.

    The xc_functional element defines the exchange-correlation functional used for
    generating the dataset. It has the two attributes type and name.

    The type attribute can be LDA, GGA, MGGA or HYB.
    The name attribute designates the exchange-correlation functional
    and can be specified in the following ways:

    [1] Taking the names from the LibXC library. The correlation and exchange names
        are stripped from their XC_ part and combined with a + sign.
        Here is an example for an LDA functional:

        <xc_functional type="LDA", name="LDA_X+LDA_C_PW"/>

        and this is what PBE will look like:

        <xc_functional type="GGA", name="GGA_X_PBE+GGA_C_PBE"/>

    [2] Using one of the following pre-defined aliases:

    type    name    LibXC equivalent             Reference
    LDA     PW      LDA_X+LDA_C_PW               LDA exchange; Perdew, Wang, PRB 45, 13244 (1992)
    GGA     PW91    GGA_X_PW91+GGA_C_PW91        Perdew et al PRB 46, 6671 (1992)
    GGA     PBE     GGA_X_PBE+GGA_C_PBE          Perdew, Burke, Ernzerhof, PRL 77, 3865 (1996)
    GGA     RPBE    GGA_X_RPBE+GGA_C_PBE         Hammer, Hansen, Nørskov, PRB 59, 7413 (1999)
    GGA     revPBE  GGA_X_PBE_R+GGA_C_PBE        Zhang, Yang, PRL 80, 890 (1998)
    GGA     PBEsol  GGA_X_PBE_SOL+GGA_C_PBE_SOL  Perdew et al, PRL 100, 136406 (2008)
    GGA     AM05    GGA_X_AM05+GGA_C_AM05        Armiento, Mattsson, PRB 72, 085108 (2005)
    GGA     BLYP    GGA_X_B88+GGA_C_LYP          Becke, PRA 38, 3098 (1988); Lee, Yang, Parr, PRB 37, 785
    """

    class type_name(NamedTuple):
        """Type and name of the XcFunc."""

        type: Literal["LDA", "GGA"]
        name: str

    xcf = LibxcFunc
    defined_aliases: ClassVar[dict[tuple[LibxcFunc, LibxcFunc], type_name]] = {
        # (X, C) --> type_name
        # LDAs
        (xcf.LDA_X, xcf.LDA_C_PW): type_name("LDA", "PW"),  # ixc 7
        (xcf.LDA_X, xcf.LDA_C_PW_MOD): type_name("LDA", "PW_MOD"),
        (xcf.LDA_X, xcf.LDA_C_PZ): type_name("LDA", "PZ"),  # ixc 2
        (xcf.LDA_X, xcf.LDA_C_WIGNER): type_name("LDA", "W"),  # ixc 4
        (xcf.LDA_X, xcf.LDA_C_HL): type_name("LDA", "HL"),  # ixc 5
        (xcf.LDA_X, xcf.LDA_C_GL): type_name("LDA", "GL"),
        (xcf.LDA_X, xcf.LDA_C_VWN): type_name("LDA", "VWN"),
        # GGAs
        (xcf.GGA_X_PW91, xcf.GGA_C_PW91): type_name("GGA", "PW91"),
        (xcf.GGA_X_PBE, xcf.GGA_C_PBE): type_name("GGA", "PBE"),
        (xcf.GGA_X_RPBE, xcf.GGA_C_PBE): type_name("GGA", "RPBE"),  # ixc 15
        (xcf.GGA_X_PBE_R, xcf.GGA_C_PBE): type_name("GGA", "revPBE"),  # ixc 14
        (xcf.GGA_X_PBE_SOL, xcf.GGA_C_PBE_SOL): type_name("GGA", "PBEsol"),
        (xcf.GGA_X_AM05, xcf.GGA_C_AM05): type_name("GGA", "AM05"),
        (xcf.GGA_X_B88, xcf.GGA_C_LYP): type_name("GGA", "BLYP"),
    }

    # Correspondence between Abinit ixc notation and libxc notation.
    # see: https://docs.abinit.org/variables/basic/#ixc
    # and 42_libpaw/m_pawpsp.F90 for the implementation.
    # Fortunately, all the other cases are handled with libxc.
    abinitixc_to_libxc: ClassVar[dict[int, dict[str, LibxcFunc]]] = {
        1: {"xc": xcf.LDA_XC_TETER93},
        2: {"x": xcf.LDA_X, "c": xcf.LDA_C_PZ},  # PZ  001009
        4: {"x": xcf.LDA_X, "c": xcf.LDA_C_WIGNER},  # W
        5: {"x": xcf.LDA_X, "c": xcf.LDA_C_HL},  # HL
        7: {"x": xcf.LDA_X, "c": xcf.LDA_C_PW},  # PW 001012
        11: {"x": xcf.GGA_X_PBE, "c": xcf.GGA_C_PBE},  # PBE
        14: {"x": xcf.GGA_X_PBE_R, "c": xcf.GGA_C_PBE},  # revPBE
        15: {"x": xcf.GGA_X_RPBE, "c": xcf.GGA_C_PBE},  # RPBE
    }

    def __init__(
        self,
        xc: LibxcFunc | None = None,
        x: LibxcFunc | None = None,
        c: LibxcFunc | None = None,
    ) -> None:
        """Initialize a XcFunc.

        Args:
            xc: LibxcFunc for XC functional.
            x: LibxcFunc for exchange part. Mutually exclusive with xc.
            c: LibxcFunc for correlation part. Mutually exclusive with xc.
        """
        # Consistency check
        if xc is None:
            if x is None or c is None:
                raise ValueError("x or c must be specified when xc is None")
        elif x is not None or c is not None:
            raise ValueError("x and c should be None when xc is specified")

        self.xc, self.x, self.c = xc, x, c

    def __repr__(self) -> str:
        return str(self.name)

    def __hash__(self) -> int:
        return hash(self.name)

    def __eq__(self, other: object) -> bool:
        if not isinstance(other, str | type(self)):
            return NotImplemented
        if isinstance(other, type(self)):
            return self.name == other.name
        # Assume other is a string
        return self.name == other

    @classmethod
    def aliases(cls) -> list[str]:
        """List of registered names."""
        return [nt.name for nt in cls.defined_aliases.values()]

    @classmethod
    def asxc(cls, obj) -> Self:
        """Convert to XcFunc."""
        if isinstance(obj, cls):
            return obj
        if isinstance(obj, str):
            return cls.from_name(obj)
        raise TypeError(f"Don't know how to convert <{type(obj)}:{obj}> to XcFunc")

    @classmethod
    def from_abinit_ixc(cls, ixc: int) -> Self | None:
        """Build the object from Abinit ixc (integer)."""
        if ixc == 0:
            return None
        if ixc > 0:
            return cls(**cls.abinitixc_to_libxc[ixc])

        # libxc notation employed in Abinit: a six-digit number
        # in the form XXXCCC or CCCXXX
        ixc = abs(ixc)
        first = ixc // 1000
        last = ixc - first * 1000
        x, c = LibxcFunc(int(first)), LibxcFunc(int(last))
        if not x.is_x_kind:
            x, c = c, x  # Swap
        if not x.is_x_kind:
            raise ValueError("x is not x_kind")
        if not c.is_c_kind:
            raise ValueError("c is not c_kind")
        return cls(x=x, c=c)

    @classmethod
    def from_name(cls, name: str) -> Self:
        """Build the object from one of the registered names."""
        return cls.from_type_name(None, name)

    @classmethod
    def from_type_name(cls, typ: str | None, name: str) -> Self:
        """Build the object from (type, name)."""
        # Try aliases first
        for k, nt in cls.defined_aliases.items():
            if typ is not None and typ != nt.type:
                continue
            if name == nt.name:
                if len(k) == 1:
                    return cls(xc=k)
                if len(k) == 2:
                    return cls(x=k[0], c=k[1])
                raise ValueError(f"Wrong key: {k}")

        # At this point, we should have something in the form
        # name="GGA_X_PBE+GGA_C_PBE" or name=""LDA_XC_TETER93"
        if "+" in name:
            x, c = (s.strip() for s in name.split("+"))
            return cls(x=LibxcFunc[x], c=LibxcFunc[c])

        return cls(xc=LibxcFunc[name])

    def as_dict(self) -> dict:
        """Serialize to MSONable dict representation e.g. to write to disk as JSON."""
        dct: dict[str, Any] = {
            "@module": type(self).__module__,
            "@class": type(self).__name__,
        }
        if self.x is not None:
            dct["x"] = self.x.as_dict()
        if self.c is not None:
            dct["c"] = self.c.as_dict()
        if self.xc is not None:
            dct["xc"] = self.xc.as_dict()
        return dct

    @classmethod
    def from_dict(cls, dct: dict) -> Self:
        """Deserialize from MSONable dict representation."""
        return cls(xc=dct.get("xc"), x=dct.get("x"), c=dct.get("c"))

    @lazy_property
    def type(self) -> str | None:
        """The type of the functional."""
        if self.xc in self.defined_aliases and self.xc is not None:
            return self.defined_aliases[self.xc].type  # type: ignore[index]

        xc = self.x, self.c
        if xc in self.defined_aliases:
            return self.defined_aliases[xc].type  # type: ignore[index]

        # If self is not in defined_aliases, use LibxcFunc family
        if self.xc is not None:
            return self.xc.family

        if self.x is not None and self.c is not None:
            return f"{self.x.family}+{self.c.family}"

        return None

    @lazy_property
    def name(self) -> str | None:
        """The name of the functional. If the functional is not found in the aliases,
        the string has the form X_NAME+C_NAME.
        """
        if self.xc in self.defined_aliases:
            return self.defined_aliases[self.xc].name  # type: ignore[index]

        xc = (self.x, self.c)
        if xc in self.defined_aliases:
            return self.defined_aliases[xc].name  # type: ignore[index]

        if self.xc is not None:
            return self.xc.name

        if self.x is not None and self.c is not None:
            return f"{self.x.name}+{self.c.name}"

        return None
