dimer_methods Module Reference

Contains types used for a Dimer Method calculations. More...

Functions/Subroutines
recursive subroutine, public	cp_eval_at_ts (gopt_env, x, f, gradient, calc_force)
	Computes the dimer energy/gradients (including the rotation of the dimer)

Detailed Description

Contains types used for a Dimer Method calculations.

History

-Luca Bellucci 11.2017 - CNR-NANO, Pisa add K-DIMER from doi:10.1063/1.4898664

Author

Luca Bellucci and Teodoro Laino - created [tlaino] - 01.2008

Function/Subroutine Documentation

cp_eval_at_ts()

recursive subroutine, public dimer_methods::cp_eval_at_ts	(	type(gopt_f_type), pointer	gopt_env,
		real(kind=dp), dimension(:), pointer	x,
		real(kind=dp), intent(out)	f,
		real(kind=dp), dimension(:), pointer	gradient,
		logical, intent(in)	calc_force
	)

Computes the dimer energy/gradients (including the rotation of the dimer)

Parameters

gopt_env	...
x	...
f	...
gradient	...
calc_force	...

Date

01.2008

History

none

Author

Luca Bellucci and Teodoro Laino - created [tlaino]

Definition at line 64 of file dimer_methods.F.

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