nnp_acsf Module Reference

Functionality for atom centered symmetry functions for neural network potentials. More...

Functions/Subroutines
subroutine, public	nnp_calc_acsf (nnp, i, dsymdxyz, stress)
	Calculate atom centered symmetry functions for given atom i.
subroutine, public	nnp_sort_ele (ele, nuc_ele)
	Sort element array according to atomic number.
subroutine, public	nnp_sort_acsf (nnp)
	Sort symmetry functions according to different criteria.
subroutine, public	nnp_init_acsf_groups (nnp)
	Initialize symmetry function groups.
subroutine, public	nnp_write_acsf (nnp, para_env, printtag)
	Write symmetry function information.

Detailed Description

Functionality for atom centered symmetry functions for 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_acsf()

subroutine, public nnp_acsf::nnp_calc_acsf	(	type(nnp_type), intent(inout), pointer	nnp,
		integer, intent(in)	i,
		real(kind=dp), dimension(:, :, :), intent(inout), optional	dsymdxyz,
		real(kind=dp), dimension(:, :, :), intent(inout), optional	stress
	)

Calculate atom centered symmetry functions for given atom i.

Parameters

nnp	...
i	...
dsymdxyz	...
stress	...

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 58 of file nnp_acsf.F.

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nnp_sort_ele()

subroutine, public nnp_acsf::nnp_sort_ele	(	character(len=2), dimension(:), intent(inout)	ele,
		integer, dimension(:), intent(inout)	nuc_ele
	)

Sort element array according to atomic number.

Parameters

ele	...
nuc_ele	...

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 755 of file nnp_acsf.F.

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nnp_sort_acsf()

subroutine, public nnp_acsf::nnp_sort_acsf

(

type(nnp_type), intent(inout)

nnp

)

Sort symmetry functions according to different criteria.

Parameters

nnp

...

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 795 of file nnp_acsf.F.

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nnp_init_acsf_groups()

subroutine, public nnp_acsf::nnp_init_acsf_groups

(

type(nnp_type), intent(inout)

nnp

)

Initialize symmetry function groups.

Parameters

nnp

...

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 1054 of file nnp_acsf.F.

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nnp_write_acsf()

subroutine, public nnp_acsf::nnp_write_acsf	(	type(nnp_type), intent(inout)	nnp,
		type(mp_para_env_type), pointer	para_env,
		character(len=*), intent(in)	printtag
	)

Write symmetry function information.

Parameters

nnp	...
para_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 1196 of file nnp_acsf.F.

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