grrm_utils Module Reference

GRRM interface. More...

Functions/Subroutines
subroutine, public	write_grrm (iounit, force_env, particles, energy, dipole, hessian, dipder, polar, fixed_atoms)
	Write GRRM interface file. More...

Detailed Description

GRRM interface.

Author

JGH - 08.2019

Function/Subroutine Documentation

write_grrm()

subroutine, public grrm_utils::write_grrm	(	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(3), intent(in), optional	dipole,
		real(kind=dp), dimension(:, :), intent(in), optional	hessian,
		real(kind=dp), dimension(:, :), intent(in), optional	dipder,
		real(kind=dp), dimension(3, 3), intent(in), optional	polar,
		integer, intent(in), optional	fixed_atoms
	)

Write GRRM interface file.

Parameters

iounit	...
force_env	...
particles	...
energy	...
dipole	...
hessian	...
dipder	...
polar	...
fixed_atoms	...

Definition at line 48 of file grrm_utils.F.

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