nnp_environment Module Reference

Methods dealing with Neural Network potentials. More...

Functions/Subroutines
subroutine, public	nnp_init (nnp_env, root_section, para_env, force_env_section, subsys_section, use_motion_section)
	Read and initialize all the information for neural network potentials.
subroutine, public	nnp_init_model (nnp_env, printtag)
	Initialize the Neural Network Potential.

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_init()

subroutine, public nnp_environment::nnp_init	(	type(nnp_type), intent(inout), pointer	nnp_env,
		type(section_vals_type), intent(in), pointer	root_section,
		type(mp_para_env_type), intent(in), pointer	para_env,
		type(section_vals_type), intent(inout), pointer	force_env_section,
		type(section_vals_type), intent(inout), pointer	subsys_section,
		logical, intent(in)	use_motion_section
	)

Read and initialize all the information for neural network potentials.

Parameters

nnp_env	...
root_section	...
para_env	...
force_env_section	...
subsys_section	...
use_motion_section	...

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 90 of file nnp_environment.F.

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nnp_init_model()

subroutine, public nnp_environment::nnp_init_model	(	type(nnp_type), intent(inout), pointer	nnp_env,
		character(len=*), intent(in)	printtag
	)

Initialize the Neural Network Potential.

Parameters

nnp_env	...
printtag	...

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 246 of file nnp_environment.F.

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