reftraj_types Module Reference

initialization of the reftraj structure used to analyse previously generated trajectories More...

Functions/Subroutines
subroutine, public	create_reftraj (reftraj, reftraj_section, para_env)
	... More...
subroutine, public	release_reftraj (reftraj)
	... More...

Variables
integer, parameter, public	reftraj_eval_none = 101
integer, parameter, public	reftraj_eval_energy = 102
integer, parameter, public	reftraj_eval_energy_forces = 103

Detailed Description

initialization of the reftraj structure used to analyse previously generated trajectories

History

Created 10-07 [MI]

Author

MI

Function/Subroutine Documentation

create_reftraj()

subroutine, public reftraj_types::create_reftraj	(	type(reftraj_type), intent(out)	reftraj,
		type(section_vals_type), pointer	reftraj_section,
		type(mp_para_env_type), pointer	para_env
	)

...

Parameters

reftraj	...
reftraj_section	...
para_env	...

Definition at line 88 of file reftraj_types.F.

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release_reftraj()

subroutine, public reftraj_types::release_reftraj

(

type(reftraj_type), intent(inout)

reftraj

)

...

Parameters

reftraj

...

History

10.2007 created

Author

MI

Definition at line 141 of file reftraj_types.F.

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Variable Documentation

reftraj_eval_none

integer, parameter, public reftraj_types::reftraj_eval_none = 101

Definition at line 33 of file reftraj_types.F.

reftraj_eval_energy

integer, parameter, public reftraj_types::reftraj_eval_energy = 102

Definition at line 34 of file reftraj_types.F.

reftraj_eval_energy_forces

integer, parameter, public reftraj_types::reftraj_eval_energy_forces = 103

Definition at line 35 of file reftraj_types.F.