deepmd_wrapper Module Reference

Interface to the DeePMD-kit or a c++ wrapper. More...

Data Types
type	deepmd_model_type

Functions/Subroutines
type(deepmd_model_type) function, public	deepmd_model_load (filename)
	Load DP from a model file.
subroutine, public	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_model_release (model)
	Releases a deepmd model and all its ressources.

Detailed Description

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

History

07.2019 created [Yongbin Zhuang] 06.2021 refactored [Yunpei Liu] 10.2023 adapt to DeePMD-kit C Interface [Yunpei Liu]

Author

Yongbin Zhuang

Function/Subroutine Documentation

deepmd_model_load()

type(deepmd_model_type) function, public deepmd_wrapper::deepmd_model_load

(

character(len=*), intent(in)

filename

)

Load DP from a model file.

Parameters

filename

Path to the model file.

Returns

Pointer to the DP model.

Definition at line 46 of file deepmd_wrapper.F.

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deepmd_model_compute()

subroutine, public deepmd_wrapper::deepmd_model_compute	(	type(deepmd_model_type)	model,
		integer	natom,
		real(kind=dp), dimension(natom, 3), intent(in)	coord,
		integer, dimension(natom), intent(in)	atype,
		real(kind=dp), dimension(9), intent(in)	cell,
		real(kind=dp), intent(out)	energy,
		real(kind=dp), dimension(natom, 3), intent(out)	force,
		real(kind=dp), dimension(9), intent(out)	virial,
		real(kind=dp), dimension(natom), intent(out)	atomic_energy,
		real(kind=dp), dimension(natom, 9), intent(out)	atomic_virial
	)

Compute energy, force and virial from DP.

Parameters

model	Pointer to the DP model.
natom	Number of atoms.
coord	Coordinates of the atoms.
atype	Atom types.
cell	Cell vectors.
energy	Potential energy.
force	Forces.
virial	Virial tensor.
atomic_energy	Atomic energies.
atomic_virial	Atomic virial tensors.

Definition at line 122 of file deepmd_wrapper.F.

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deepmd_model_release()

subroutine, public deepmd_wrapper::deepmd_model_release

(

type(deepmd_model_type)

model

)

Releases a deepmd model and all its ressources.

Parameters

model

Pointer to the DP model.

Definition at line 190 of file deepmd_wrapper.F.

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