deepmd.tf.loss.dos

deepmd.tf.loss.dos#

Classes#

DOSLoss

Loss function for DeepDOS models.

Module Contents#

class deepmd.tf.loss.dos.DOSLoss(starter_learning_rate: float, numb_dos: int = 500, start_pref_dos: float = 1.0, limit_pref_dos: float = 1.0, start_pref_cdf: float = 1000, limit_pref_cdf: float = 1.0, start_pref_ados: float = 0.0, limit_pref_ados: float = 0.0, start_pref_acdf: float = 0.0, limit_pref_acdf: float = 0.0, protect_value: float = 1e-08, log_fit: bool = False, **kwargs)[source]#

Bases: deepmd.tf.loss.loss.Loss

Loss function for DeepDOS models.

starter_learning_rate[source]#

numb_dos[source]#

protect_value[source]#

log_fit[source]#

start_pref_dos[source]#

limit_pref_dos[source]#

start_pref_cdf[source]#

limit_pref_cdf[source]#

start_pref_ados[source]#

limit_pref_ados[source]#

start_pref_acdf[source]#

limit_pref_acdf[source]#

has_dos[source]#

has_cdf[source]#

has_ados[source]#

has_acdf[source]#

build(learning_rate, natoms, model_dict, label_dict, suffix)[source]#

Build the loss function graph.

Parameters:

learning_ratetf.Tensor: learning rate
natomstf.Tensor: number of atoms
model_dictdict[str, tf.Tensor]: A dictionary that maps model keys to tensors
label_dictdict[str, tf.Tensor]: A dictionary that maps label keys to tensors
suffixstr: suffix

Returns:

tf.Tensor: the total squared loss
dict[str, tf.Tensor]: A dictionary that maps loss keys to more loss tensors

eval(sess, feed_dict, natoms)[source]#

Eval the loss function.

Parameters:

sesstf.Session: TensorFlow session
feed_dictdict[tf.placeholder, tf.Tensor]: A dictionary that maps graph elements to values
natomstf.Tensor: number of atoms

Returns:

dict: A dictionary that maps keys to values. It should contain key natoms

property label_requirement: list[deepmd.utils.data.DataRequirementItem][source]#: Return data label requirements needed for this loss calculation.