scine_utils Module Reference

SCINE interface. More...

Functions/Subroutines
subroutine, public	write_scine (iounit, force_env, particles, energy, hessian)
	Write SCINE interface file. More...

Detailed Description

SCINE interface.

Author

JGH - 01.2020

Function/Subroutine Documentation

write_scine()

subroutine, public scine_utils::write_scine	(	integer, intent(in)	iounit,
		type(force_env_type), pointer	force_env,
		type(particle_type), dimension(:), intent(in)	particles,
		real(kind=dp), intent(in)	energy,
		real(kind=dp), dimension(:, :), intent(in), optional	hessian
	)

Write SCINE interface file.

Parameters

iounit	...
force_env	...
particles	...
energy	...
hessian	...

Definition at line 45 of file scine_utils.F.

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