<filename>renormalizer/vibronic/tests/test_pyr4.py<gh_stars>10-100
import logging
from itertools import permutations as permut
from itertools import product

import pytest

from renormalizer.model import Model, basis as ba
from renormalizer.model.op import Op
from renormalizer.mps import Mps, Mpo
from renormalizer.mps.backend import np
from renormalizer.utils import EvolveConfig, CompressConfig, CompressCriteria, EvolveMethod
from renormalizer.utils.constant import ev2au, fs2au
from renormalizer.vibronic import VibronicModelDynamics

logger = logging.getLogger(__name__)


def construct_vibronic_model(multi_e, dvr):
    r"""
    Bi-linear vibronic coupling model for Pyrazine, 4 modes
    See: Raab, Worth, Meyer, Cederbaum.  J.Chem.Phys. 110 (1999) 936
    The parameters are from heidelberg mctdh package pyr4+.op
    """
    # frequencies
    w10a = 0.1139 * ev2au
    w6a = 0.0739 * ev2au
    w1 = 0.1258 * ev2au
    w9a = 0.1525 * ev2au

    # energy-gap
    delta = 0.42300 * ev2au

    # linear, on-diagonal coupling coefficients
    # H(1,1)
    _6a_s1_s1 = 0.09806 * ev2au
    _1_s1_s1 = 0.05033 * ev2au
    _9a_s1_s1 = 0.14521 * ev2au
    # H(2,2)
    _6a_s2_s2 = -0.13545 * ev2au
    _1_s2_s2 = 0.17100 * ev2au
    _9a_s2_s2 = 0.03746 * ev2au

    # quadratic, on-diagonal coupling coefficients
    # H(1,1)
    _10a_10a_s1_s1 = -0.01159 * ev2au
    _6a_6a_s1_s1 = 0.00000 * ev2au
    _1_1_s1_s1 = 0.00000 * ev2au
    _9a_9a_s1_s1 = 0.00000 * ev2au
    # H(2,2)
    _10a_10a_s2_s2 = -0.01159 * ev2au
    _6a_6a_s2_s2 = 0.00000 * ev2au
    _1_1_s2_s2 = 0.00000 * ev2au
    _9a_9a_s2_s2 = 0.00000 * ev2au

    # bilinear, on-diagonal coupling coefficients
    # H(1,1)
    _6a_1_s1_s1 = 0.00108 * ev2au
    _1_9a_s1_s1 = -0.00474 * ev2au
    _6a_9a_s1_s1 = 0.00204 * ev2au
    # H(2,2)
    _6a_1_s2_s2 = -0.00298 * ev2au
    _1_9a_s2_s2 = -0.00155 * ev2au
    _6a_9a_s2_s2 = 0.00189 * ev2au

    # linear, off-diagonal coupling coefficients
    _10a_s1_s2 = 0.20804 * ev2au

    # bilinear, off-diagonal coupling coefficients
    # H(1,2) and H(2,1)
    _1_10a_s1_s2 = 0.00553 * ev2au
    _6a_10a_s1_s2 = 0.01000 * ev2au
    _9a_10a_s1_s2 = 0.00126 * ev2au

    ham_terms = []
    e_list = ["s1", "s2"]
    v_list = ["10a", "6a", "9a", "1"]
    for (e_isymbol, e_jsymbol) in product(e_list, repeat=2):
        e_op = Op(r"a^\dagger a", [e_isymbol, e_jsymbol])
        for (v_isymbol, v_jsymbol) in product(v_list, repeat=2):
            # linear
            if v_isymbol == v_jsymbol:
                # if one of the permutation is defined, then the `e_idx_tuple` term should
                # be defined as required by <NAME>
                for eterm1, eterm2 in permut([e_isymbol, e_jsymbol], 2):
                    factor = locals().get(f"_{v_isymbol}_{eterm1}_{eterm2}")
                    if factor is not None:
                        factor *= np.sqrt(eval(f"w{v_isymbol}"))
                        ham_terms.append(e_op * Op("x", v_isymbol) * factor)
                        logger.debug(f"term: {v_isymbol}_{e_isymbol}_{e_jsymbol}")
                        break
                else:
                    logger.debug(f"no term: {v_isymbol}_{e_isymbol}_{e_jsymbol}")

            # quadratic
            # use product to guarantee `break` breaks the whole loop
            it = product(permut([v_isymbol, v_jsymbol], 2),
                         permut([e_isymbol, e_jsymbol], 2))
            for (vterm1, vterm2), (eterm1, eterm2) in it:
                factor = locals().get(f"_{vterm1}_{vterm2}_{eterm1}_{eterm2}")

                if factor is not None:
                    factor *= np.sqrt(eval(f"w{v_isymbol}") * eval(f"w{v_jsymbol}"))
                    if vterm1 == vterm2:
                        v_op = Op("x^2", vterm1)
                    else:
                        v_op = Op("x", vterm1) * Op("x", vterm2)
                    ham_terms.append(e_op * v_op * factor)
                    logger.debug(f"term: {v_isymbol}_{v_jsymbol}_{e_isymbol}_{e_jsymbol}")
                    break
            else:
                logger.debug(f"no term: {v_isymbol}_{v_jsymbol}_{e_isymbol}_{e_jsymbol}")

    # electronic coupling
    ham_terms.append(Op(r"a^\dagger a", "s1", -delta, [0, 0]))
    ham_terms.append(Op(r"a^\dagger a", "s2", delta, [0, 0]))

    # vibrational kinetic and potential
    for v_isymbol in v_list:
        ham_terms.extend([Op("p^2", v_isymbol, 0.5), Op("x^2", v_isymbol, 0.5 * eval("w" + v_isymbol) ** 2)])

    for term in ham_terms:
        logger.info(term)

    basis = []
    if not multi_e:
        for e_isymbol in e_list:
            basis.append(ba.BasisSimpleElectron(e_isymbol))
    else:
        basis.append(ba.BasisMultiElectron(e_list, [0, 0]))

    for v_isymbol in v_list:
        basis.append(ba.BasisSHO(v_isymbol, locals()[f"w{v_isymbol}"], 30, dvr=dvr))

    logger.info(f"basis:{basis}")

    return basis, ham_terms


@pytest.mark.parametrize("multi_e", (True, False))
@pytest.mark.parametrize("dvr", (True, False))
def test_pyr_4mode(multi_e, dvr):

    basis, ham_terms = construct_vibronic_model(multi_e, dvr)
    model = Model(basis, ham_terms)
    mpo = Mpo(model)
    logger.info(f"mpo_bond_dims:{mpo.bond_dims}")
    # same form whether multi_e is True or False
    init_condition = {"s2": 1}
    if dvr:
        for dof in model.v_dofs:
            idx = model.order[dof]
            init_condition[dof] = basis[idx].dvr_v[0]
    mps = Mps.hartree_product_state(model, condition=init_condition)

    compress_config = CompressConfig(CompressCriteria.fixed, max_bonddim=10)

    evolve_config = EvolveConfig(EvolveMethod.tdvp_ps)
    job = VibronicModelDynamics(model, mps0=mps,
                    h_mpo = mpo,
                    compress_config=compress_config,
                    evolve_config=evolve_config,
                    expand=True)
    time_step_fs = 2
    job.evolve(evolve_dt=time_step_fs * fs2au, nsteps=60)

    from renormalizer.vibronic.tests.mctdh_data import mctdh_data
    assert np.allclose(mctdh_data[::round(time_step_fs/0.5)][:61, 1:],
            job.e_occupations_array, atol=2e-2)

<filename>renormalizer/vibronic/tests/test_pyr4.py<gh_stars>10-100
import logging
from itertools import permutations as permut
from itertools import product

import pytest

from renormalizer.model import Model, basis as ba
from renormalizer.model.op import Op
from renormalizer.mps import Mps, Mpo
from renormalizer.mps.backend import np
from renormalizer.utils import EvolveConfig, CompressConfig, CompressCriteria, EvolveMethod
from renormalizer.utils.constant import ev2au, fs2au
from renormalizer.vibronic import VibronicModelDynamics

logger = logging.getLogger(__name__)


def construct_vibronic_model(multi_e, dvr):
    r"""
    Bi-linear vibronic coupling model for Pyrazine, 4 modes
    See: Raab, Worth, Meyer, Cederbaum.  J.Chem.Phys. 110 (1999) 936
    The parameters are from heidelberg mctdh package pyr4+.op
    """
    # frequencies
    w10a = 0.1139 * ev2au
    w6a = 0.0739 * ev2au
    w1 = 0.1258 * ev2au
    w9a = 0.1525 * ev2au

    # energy-gap
    delta = 0.42300 * ev2au

    # linear, on-diagonal coupling coefficients
    # H(1,1)
    _6a_s1_s1 = 0.09806 * ev2au
    _1_s1_s1 = 0.05033 * ev2au
    _9a_s1_s1 = 0.14521 * ev2au
    # H(2,2)
    _6a_s2_s2 = -0.13545 * ev2au
    _1_s2_s2 = 0.17100 * ev2au
    _9a_s2_s2 = 0.03746 * ev2au

    # quadratic, on-diagonal coupling coefficients
    # H(1,1)
    _10a_10a_s1_s1 = -0.01159 * ev2au
    _6a_6a_s1_s1 = 0.00000 * ev2au
    _1_1_s1_s1 = 0.00000 * ev2au
    _9a_9a_s1_s1 = 0.00000 * ev2au
    # H(2,2)
    _10a_10a_s2_s2 = -0.01159 * ev2au
    _6a_6a_s2_s2 = 0.00000 * ev2au
    _1_1_s2_s2 = 0.00000 * ev2au
    _9a_9a_s2_s2 = 0.00000 * ev2au

    # bilinear, on-diagonal coupling coefficients
    # H(1,1)
    _6a_1_s1_s1 = 0.00108 * ev2au
    _1_9a_s1_s1 = -0.00474 * ev2au
    _6a_9a_s1_s1 = 0.00204 * ev2au
    # H(2,2)
    _6a_1_s2_s2 = -0.00298 * ev2au
    _1_9a_s2_s2 = -0.00155 * ev2au
    _6a_9a_s2_s2 = 0.00189 * ev2au

    # linear, off-diagonal coupling coefficients
    _10a_s1_s2 = 0.20804 * ev2au

    # bilinear, off-diagonal coupling coefficients
    # H(1,2) and H(2,1)
    _1_10a_s1_s2 = 0.00553 * ev2au
    _6a_10a_s1_s2 = 0.01000 * ev2au
    _9a_10a_s1_s2 = 0.00126 * ev2au

    ham_terms = []
    e_list = ["s1", "s2"]
    v_list = ["10a", "6a", "9a", "1"]
    for (e_isymbol, e_jsymbol) in product(e_list, repeat=2):
        e_op = Op(r"a^\dagger a", [e_isymbol, e_jsymbol])
        for (v_isymbol, v_jsymbol) in product(v_list, repeat=2):
            # linear
            if v_isymbol == v_jsymbol:
                # if one of the permutation is defined, then the `e_idx_tuple` term should
                # be defined as required by <NAME>
                for eterm1, eterm2 in permut([e_isymbol, e_jsymbol], 2):
                    factor = locals().get(f"_{v_isymbol}_{eterm1}_{eterm2}")
                    if factor is not None:
                        factor *= np.sqrt(eval(f"w{v_isymbol}"))
                        ham_terms.append(e_op * Op("x", v_isymbol) * factor)
                        logger.debug(f"term: {v_isymbol}_{e_isymbol}_{e_jsymbol}")
                        break
                else:
                    logger.debug(f"no term: {v_isymbol}_{e_isymbol}_{e_jsymbol}")

            # quadratic
            # use product to guarantee `break` breaks the whole loop
            it = product(permut([v_isymbol, v_jsymbol], 2),
                         permut([e_isymbol, e_jsymbol], 2))
            for (vterm1, vterm2), (eterm1, eterm2) in it:
                factor = locals().get(f"_{vterm1}_{vterm2}_{eterm1}_{eterm2}")

                if factor is not None:
                    factor *= np.sqrt(eval(f"w{v_isymbol}") * eval(f"w{v_jsymbol}"))
                    if vterm1 == vterm2:
                        v_op = Op("x^2", vterm1)
                    else:
                        v_op = Op("x", vterm1) * Op("x", vterm2)
                    ham_terms.append(e_op * v_op * factor)
                    logger.debug(f"term: {v_isymbol}_{v_jsymbol}_{e_isymbol}_{e_jsymbol}")
                    break
            else:
                logger.debug(f"no term: {v_isymbol}_{v_jsymbol}_{e_isymbol}_{e_jsymbol}")

    # electronic coupling
    ham_terms.append(Op(r"a^\dagger a", "s1", -delta, [0, 0]))
    ham_terms.append(Op(r"a^\dagger a", "s2", delta, [0, 0]))

    # vibrational kinetic and potential
    for v_isymbol in v_list:
        ham_terms.extend([Op("p^2", v_isymbol, 0.5), Op("x^2", v_isymbol, 0.5 * eval("w" + v_isymbol) ** 2)])

    for term in ham_terms:
        logger.info(term)

    basis = []
    if not multi_e:
        for e_isymbol in e_list:
            basis.append(ba.BasisSimpleElectron(e_isymbol))
    else:
        basis.append(ba.BasisMultiElectron(e_list, [0, 0]))

    for v_isymbol in v_list:
        basis.append(ba.BasisSHO(v_isymbol, locals()[f"w{v_isymbol}"], 30, dvr=dvr))

    logger.info(f"basis:{basis}")

    return basis, ham_terms


@pytest.mark.parametrize("multi_e", (True, False))
@pytest.mark.parametrize("dvr", (True, False))
def test_pyr_4mode(multi_e, dvr):

    basis, ham_terms = construct_vibronic_model(multi_e, dvr)
    model = Model(basis, ham_terms)
    mpo = Mpo(model)
    logger.info(f"mpo_bond_dims:{mpo.bond_dims}")
    # same form whether multi_e is True or False
    init_condition = {"s2": 1}
    if dvr:
        for dof in model.v_dofs:
            idx = model.order[dof]
            init_condition[dof] = basis[idx].dvr_v[0]
    mps = Mps.hartree_product_state(model, condition=init_condition)

    compress_config = CompressConfig(CompressCriteria.fixed, max_bonddim=10)

    evolve_config = EvolveConfig(EvolveMethod.tdvp_ps)
    job = VibronicModelDynamics(model, mps0=mps,
                    h_mpo = mpo,
                    compress_config=compress_config,
                    evolve_config=evolve_config,
                    expand=True)
    time_step_fs = 2
    job.evolve(evolve_dt=time_step_fs * fs2au, nsteps=60)

    from renormalizer.vibronic.tests.mctdh_data import mctdh_data
    assert np.allclose(mctdh_data[::round(time_step_fs/0.5)][:61, 1:],
            job.e_occupations_array, atol=2e-2)

Bi-linear vibronic coupling model for Pyrazine, 4 modes     See: Raab, Worth, Meyer, Cederbaum.  J.Chem.Phys. 110 (1999) 936     The parameters are from heidelberg mctdh package pyr4+.op # frequencies # energy-gap # linear, on-diagonal coupling coefficients # H(1,1) # H(2,2) # quadratic, on-diagonal coupling coefficients # H(1,1) # H(2,2) # bilinear, on-diagonal coupling coefficients # H(1,1) # H(2,2) # linear, off-diagonal coupling coefficients # bilinear, off-diagonal coupling coefficients # H(1,2) and H(2,1) # linear # if one of the permutation is defined, then the `e_idx_tuple` term should # be defined as required by <NAME> # quadratic # use product to guarantee `break` breaks the whole loop # electronic coupling # vibrational kinetic and potential # same form whether multi_e is True or False