neb_types::neb_type Type Reference

Data Fields
integer	id_type = do_b_neb
integer	opt_type = band_md_opt
integer	pot_type = pot_neb_full
integer	number_of_replica = 0
integer	nsize_xyz = 0
integer	nsize_int = 0
integer	nsteps_it = 0
integer	istep = 0
integer	nr_he_image = 0
logical	rotate_frames = .FALSE.
logical	align_frames = .FALSE.
logical	optimize_end_points = .FALSE.
logical	use_colvar = .FALSE.
logical	reparametrize_frames = .FALSE.
integer	spline_order = 0
real(kind=dp)	k = 0.0_dp
real(kind=dp)	spring_energy = 0.0_dp
real(kind=dp)	avg_distance = 0.0_dp
real(kind=dp)	smoothing = 0.0_dp
character(len=default_string_length)	opt_type_label = ""
type(force_env_type), pointer	force_env => NULL()
type(section_vals_type), pointer	root_section => NULL()
type(section_vals_type), pointer	motion_print_section => NULL()
type(section_vals_type), pointer	force_env_section => NULL()
type(section_vals_type), pointer	neb_section => NULL()

Detailed Description

Definition at line 43 of file neb_types.F.

Field Documentation

id_type

integer neb_types::neb_type::id_type = do_b_neb

Definition at line 45 of file neb_types.F.

opt_type

integer neb_types::neb_type::opt_type = band_md_opt

Definition at line 46 of file neb_types.F.

pot_type

integer neb_types::neb_type::pot_type = pot_neb_full

Definition at line 47 of file neb_types.F.

number_of_replica

integer neb_types::neb_type::number_of_replica = 0

Definition at line 48 of file neb_types.F.

nsize_xyz

integer neb_types::neb_type::nsize_xyz = 0

Definition at line 48 of file neb_types.F.

nsize_int

integer neb_types::neb_type::nsize_int = 0

Definition at line 48 of file neb_types.F.

nsteps_it

integer neb_types::neb_type::nsteps_it = 0

Definition at line 49 of file neb_types.F.

istep

integer neb_types::neb_type::istep = 0

Definition at line 49 of file neb_types.F.

nr_he_image

integer neb_types::neb_type::nr_he_image = 0

Definition at line 50 of file neb_types.F.

rotate_frames

logical neb_types::neb_type::rotate_frames = .FALSE.

Definition at line 51 of file neb_types.F.

align_frames

logical neb_types::neb_type::align_frames = .FALSE.

Definition at line 51 of file neb_types.F.

optimize_end_points

logical neb_types::neb_type::optimize_end_points = .FALSE.

Definition at line 52 of file neb_types.F.

use_colvar

logical neb_types::neb_type::use_colvar = .FALSE.

Definition at line 53 of file neb_types.F.

reparametrize_frames

logical neb_types::neb_type::reparametrize_frames = .FALSE.

Definition at line 54 of file neb_types.F.

spline_order

integer neb_types::neb_type::spline_order = 0

Definition at line 55 of file neb_types.F.

k

real(kind=dp) neb_types::neb_type::k = 0.0_dp

Definition at line 56 of file neb_types.F.

spring_energy

real(kind=dp) neb_types::neb_type::spring_energy = 0.0_dp

Definition at line 56 of file neb_types.F.

avg_distance

real(kind=dp) neb_types::neb_type::avg_distance = 0.0_dp

Definition at line 56 of file neb_types.F.

smoothing

real(kind=dp) neb_types::neb_type::smoothing = 0.0_dp

Definition at line 57 of file neb_types.F.

opt_type_label

character(len=default_string_length) neb_types::neb_type::opt_type_label = ""

Definition at line 58 of file neb_types.F.

force_env

type(force_env_type), pointer neb_types::neb_type::force_env => NULL()

Definition at line 60 of file neb_types.F.

root_section

type(section_vals_type), pointer neb_types::neb_type::root_section => NULL()

Definition at line 61 of file neb_types.F.

motion_print_section

type(section_vals_type), pointer neb_types::neb_type::motion_print_section => NULL()

Definition at line 62 of file neb_types.F.

force_env_section

type(section_vals_type), pointer neb_types::neb_type::force_env_section => NULL()

Definition at line 63 of file neb_types.F.

neb_section

type(section_vals_type), pointer neb_types::neb_type::neb_section => NULL()

Definition at line 64 of file neb_types.F.

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The documentation for this type was generated from the following file:

• motion/neb_types.F