deepmd_wrapper.F File Reference

#include "./base/base_uses.f90"

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Data Types
type	deepmd_wrapper::deepmd_model_type

Modules
module	deepmd_wrapper
	Interface to the DeePMD-kit or a c++ wrapper.

Functions/Subroutines
type(deepmd_model_type) function, public	deepmd_wrapper::deepmd_model_load (filename)
	Load DP from a model file.
subroutine, public	deepmd_wrapper::deepmd_model_compute (model, natom, coord, atype, cell, energy, force, virial, atomic_energy, atomic_virial)
	Compute energy, force and virial from DP.
subroutine, public	deepmd_wrapper::deepmd_model_release (model)
	Releases a deepmd model and all its ressources.