deepmd.tf.modifier.dipole_charge

deepmd.tf.modifier.dipole_charge#

Classes#

DipoleChargeModifier

Module Contents#

class deepmd.tf.modifier.dipole_charge.DipoleChargeModifier(model_name: str, model_charge_map: list[float], sys_charge_map: list[float], ewald_h: float = 1, ewald_beta: float = 1)[source]#

Bases: deepmd.tf.infer.deep_dipole.DeepDipoleOld, deepmd.tf.modifier.base_modifier.BaseModifier

Parameters:

model_name: The model file for the DeepDipole model
model_charge_map: Gives the amount of charge for the wfcc
sys_charge_map: Gives the amount of charge for the real atoms
ewald_h: Grid spacing of the reciprocal part of Ewald sum. Unit: A
ewald_beta: Splitting parameter of the Ewald sum. Unit: A^{-1}

modifier_prefix = 'dipole_charge'[source]#

model_name[source]#

model_charge_map[source]#

sys_charge_map[source]#

sel_type[source]#

ewald_h = 1[source]#

ewald_beta = 1[source]#

er[source]#

ext_dim = 3[source]#

t_ndesc[source]#

t_sela[source]#

sel_r[source]#

nnei_a[source]#

nnei_r[source]#

nnei[source]#

ndescrpt_a[source]#

ndescrpt_r[source]#

force = None[source]#

ntypes[source]#

serialize() → dict[source]#

Serialize the modifier.

Returns:

dict: The serialized data

classmethod deserialize(data: dict) → deepmd.tf.modifier.base_modifier.BaseModifier[source]#

Deserialize the modifier.

Parameters:

datadict: The serialized data

Returns:

BaseModel: The deserialized modifier

build_fv_graph() → deepmd.tf.env.tf.Tensor[source]#: Build the computational graph for the force and virial inference.

_build_fv_graph_inner()[source]#

_enrich(dipole, dof=3)[source]#

_slice_descrpt_deriv(deriv)[source]#

eval(coord: numpy.ndarray, box: numpy.ndarray, atype: numpy.ndarray, eval_fv: bool = True) → tuple[numpy.ndarray, numpy.ndarray, numpy.ndarray][source]#

Evaluate the modification.

Parameters:

coord: The coordinates of atoms
box: The simulation region. PBC is assumed
atype: The atom types
eval_fv: Evaluate force and virial

Returns:

tot_e: The energy modification
tot_f: The force modification
tot_v: The virial modification

_eval_fv(coords, cells, atom_types, ext_f)[source]#

_extend_system(coord, box, atype, charge)[source]#

modify_data(data: dict, data_sys: deepmd.tf.utils.data.DeepmdData) → None[source]#

Modify data.

Parameters:

data: Internal data of DeepmdData. Be a dict, has the following keys - coord coordinates - box simulation box - type atom types - find_energy tells if data has energy - find_force tells if data has force - find_virial tells if data has virial - energy energy - force force - virial virial
data_sysDeepmdData: The data system.