<filename>pyresponse/pyscf/integrals.py
from typing import Optional, Tuple

import numpy as np

from pyresponse.integrals import JK, IntegralLabel, Integrals, IntegralSymmetry

ANGMOM_COMMON_GAUGE = IntegralLabel("cint1e_cg_irxp_sph", 3)
ANGMOM_GIAO = IntegralLabel("cint1e_giao_irjxp_sph", 3)
DIPOLE = IntegralLabel("cint1e_r_sph", 3)
DIPVEL = IntegralLabel("cint1e_ipovlp_sph", 3)
KINETIC = IntegralLabel("int1e_kin")
A11PART_GIAO = IntegralLabel("int1e_giao_a11part", 9)
A11PART_CG = IntegralLabel("int1e_cg_a11part", 9)
A01 = IntegralLabel("int1e_a01gp", 9)
NUCLEAR = IntegralLabel("int1e_nuc")
SO_1e = IntegralLabel("int1e_prinvxp", 3, IntegralSymmetry.ANTISYMMETRIC)
NSO_1e = IntegralLabel("int1e_pnucxp", 3, IntegralSymmetry.ANTISYMMETRIC)
SO_SPHER_1e = IntegralLabel("cint1e_prinvxp_sph", 3)


class IntegralsPyscf(Integrals):
    def __init__(self, pyscfmol) -> None:
        super().__init__()

        self.mol = pyscfmol

    def _compute(self, label: IntegralLabel) -> np.ndarray:
        if label.symmetry == IntegralSymmetry.ANTISYMMETRIC:
            return self.mol.intor_asymmetric(label.label, comp=label.comp)
        return self.mol.intor(label.label, comp=label.comp)


class JKPyscf(JK):
    def __init__(self, pyscfmol) -> None:
        super().__init__()

        self.mol = pyscfmol

    def compute_from_density(self, D: np.ndarray) -> Tuple[np.ndarray, np.ndarray]:
        raise NotImplementedError

    def compute_from_mocoeffs(
        self, C_left: np.ndarray, C_right: Optional[np.ndarray] = None
    ) -> Tuple[np.ndarray, np.ndarray]:
        raise NotImplementedError
