Documentation for module neb_md_utils

Module with utility to perform MD Nudged Elastic Band Calculation

source: neb_md_utils.F
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public Subroutines/Functions:

Control on velocities - I part
Control on velocities - II part
Computes temperatures
Initialize velocities of replica in an MD optimized algorithm within NEB

SUBROUTINEcontrol_vels_a(vels, particle_set, tc_section, vc_section, output_unit, istep)

Control on velocities - I part

Arguments:
POINTER
:: vels ...
POINTER
:: particle_set(:) ...
POINTER
:: tc_section ...
POINTER
:: vc_section ...
INTEGER,
INTENT(in)
:: output_unit ...
INTEGER,
INTENT(in)
:: istep ...

SUBROUTINEcontrol_vels_b(vels, forces, vc_section)

Control on velocities - II part

Arguments:
POINTER
:: vels ...
POINTER
:: forces ...
POINTER
:: vc_section ...

SUBROUTINEget_temperatures(vels, particle_set, temperatures, ekin, factor)

Computes temperatures

Arguments:
POINTER
:: vels ...
POINTER
:: particle_set(:) ...
REAL(dp),
INTENT(out)
:: temperatures(:) ...
REAL(dp),
INTENT(out),
OPTIONAL
:: ekin(:) ...
REAL(dp),
INTENT(in),
OPTIONAL
:: factor ...

SUBROUTINEneb_initialize_velocity(vels, neb_section, particle_set, i_rep, iw, globenv, neb_env)

Initialize velocities of replica in an MD optimized algorithm within NEB

Arguments:
REAL(dp),
POINTER
:: vels(:,:) ...
POINTER
:: neb_section ...
POINTER
:: particle_set(:) ...
INTEGER,
INTENT(in)
:: i_rep ...
INTEGER,
INTENT(in)
:: iw ...
POINTER
:: globenv ...
TYPE(neb_type),
POINTER
:: neb_env ...