PAO-ML model for a single atomic kind. More...

Data Fields
type(torch_model_type)	torch_model

integer	version = -1

character(len=default_string_length)	kind_name = ""

integer	atomic_number = -1

character(len=default_string_length)	prim_basis_name = ""

integer	prim_basis_size = -1

integer	pao_basis_size = -1

integer	num_neighbors = -1

real(dp)	cutoff = 0.0_dp

integer, dimension(:), allocatable	feature_kinds

integer(kind=omp_lock_kind)	lock = -1

Detailed Description

PAO-ML model for a single atomic kind.

Definition at line 60 of file pao_types.F.

Field Documentation

◆ torch_model

type(torch_model_type) pao_types::pao_model_type::torch_model

Definition at line 61 of file pao_types.F.

◆ version

integer pao_types::pao_model_type::version = -1

Definition at line 62 of file pao_types.F.

◆ kind_name

character(len=default_string_length) pao_types::pao_model_type::kind_name = ""

Definition at line 63 of file pao_types.F.

◆ atomic_number

integer pao_types::pao_model_type::atomic_number = -1

Definition at line 64 of file pao_types.F.

◆ prim_basis_name

character(len=default_string_length) pao_types::pao_model_type::prim_basis_name = ""

Definition at line 65 of file pao_types.F.

◆ prim_basis_size

integer pao_types::pao_model_type::prim_basis_size = -1

Definition at line 66 of file pao_types.F.

◆ pao_basis_size

integer pao_types::pao_model_type::pao_basis_size = -1

Definition at line 67 of file pao_types.F.

◆ num_neighbors

integer pao_types::pao_model_type::num_neighbors = -1

Definition at line 68 of file pao_types.F.

◆ cutoff

real(dp) pao_types::pao_model_type::cutoff = 0.0_dp

Definition at line 69 of file pao_types.F.

◆ feature_kinds

integer, dimension(:), allocatable pao_types::pao_model_type::feature_kinds

Definition at line 70 of file pao_types.F.

◆ lock

integer(kind=omp_lock_kind) pao_types::pao_model_type::lock = -1

Definition at line 71 of file pao_types.F.

The documentation for this type was generated from the following file:

pao_types.F

Data Fields