Documentation for module neb_types

Typo for Nudged Elastic Band Calculation

source: neb_types.F
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public Types:

neb_var_type
...
neb_type
...

public Subroutines/Functions:

Creates a variable type for BAND calculation
Releases a variable type for BAND calculation

public Types:

TYPE :: neb_type

...


INTEGER
:: id_type ...
INTEGER
:: opt_type ...
INTEGER
:: pot_type ...
INTEGER
:: number_of_replica ...
INTEGER
:: nsize_xyz ...
INTEGER
:: nsize_int ...
INTEGER
:: nsteps_it ...
INTEGER
:: istep ...
INTEGER
:: nr_he_image ...
LOGICAL
:: rotate_frames ...
LOGICAL
:: align_frames ...
LOGICAL
:: optimize_end_points ...
LOGICAL
:: use_colvar ...
LOGICAL
:: reparametrize_frames ...
INTEGER
:: spline_order ...
REAL(dp)
:: k ...
REAL(dp)
:: spring_energy ...
REAL(dp)
:: avg_distance ...
REAL(dp)
:: smoothing ...
:: opt_type_label ...
POINTER :: force_env ...
POINTER :: root_section ...
POINTER :: motion_print_section ...
POINTER :: force_env_section ...
POINTER :: neb_section ...

TYPE :: neb_var_type

...


INTEGER
:: in_use ...
INTEGER
:: size_wrk ...
REAL(dp),
DIMENSION(:,:), POINTER :: xyz ...
REAL(dp),
DIMENSION(:,:), POINTER :: int ...
REAL(dp),
DIMENSION(:,:), POINTER :: wrk ...
REAL(dp),
DIMENSION(:,:,:), POINTER :: mmatrix ...

SUBROUTINEneb_var_create(neb_var, neb_env, full_allocation)

Creates a variable type for BAND calculation

Arguments:
POINTER
:: neb_var ...
TYPE(neb_type),
POINTER
:: neb_env ...
LOGICAL,
INTENT(in),
OPTIONAL
:: full_allocation ...

SUBROUTINEneb_var_release(neb_var)

Releases a variable type for BAND calculation

Arguments:
POINTER
:: neb_var ...