nnp_force Module Reference

Methods dealing with Neural Network potentials. More...

Functions/Subroutines
subroutine, public	nnp_calc_energy_force (nnp, calc_forces)
	Calculate the energy and force for a given configuration with the NNP. More...

Detailed Description

Methods dealing with Neural Network potentials.

Author

Christoph Schran (chris.nosp@m.toph.nosp@m..schr.nosp@m.an@r.nosp@m.ub.de)

Date

2020-10-10

Function/Subroutine Documentation

nnp_calc_energy_force()

subroutine, public nnp_force::nnp_calc_energy_force	(	type(nnp_type), intent(inout), pointer	nnp,
		logical, intent(in)	calc_forces
	)

Calculate the energy and force for a given configuration with the NNP.

Parameters

nnp	...
calc_forces	...

Date

2020-10-10

Author

Christoph Schran (chris.nosp@m.toph.nosp@m..schr.nosp@m.an@r.nosp@m.ub.de)

Definition at line 61 of file nnp_force.F.

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