Documentation for module motion_utils

Output Utilities for MOTION_SECTION

source: motion_utils.F
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public Subroutines/Functions:

Info on the unit to be opened to dump MD informations
Performs an analysis of the principal inertia axis Getting back the generators of the translating and rotating frame
Prints the Simulation Cell
Prints the Stress Tensor
Prints the information controlled by the TRAJECTORY section

Parameters:

REAL(dp)
:: thrs_motion = 1.0e4_dp*epsilon(0.0_dp)

SUBROUTINEget_output_format(section, path, my_form, my_ext)

Info on the unit to be opened to dump MD informations

Arguments:
POINTER
:: section ...
CHARACTER(*),
INTENT(in),
OPTIONAL
:: path ...
CHARACTER(*),
INTENT(out)
:: my_form ...
CHARACTER(*),
INTENT(out)
:: my_ext ...

SUBROUTINErot_ana(particles, mat, dof, print_section, keep_rotations, mass_weighted, natoms, rot_dof, inertia)

Performs an analysis of the principal inertia axis Getting back the generators of the translating and rotating frame

Arguments:
POINTER
:: particles(:) ...
REAL(dp),
OPTIONAL, POINTER
:: mat(:,:) ...
INTEGER,
INTENT(out)
:: dof ...
POINTER
:: print_section ...
LOGICAL,
INTENT(in)
:: keep_rotations ...
LOGICAL,
INTENT(in)
:: mass_weighted ...
INTEGER,
INTENT(in)
:: natoms ...
INTEGER,
INTENT(out),
OPTIONAL
:: rot_dof ...
REAL(dp),
INTENT(out),
OPTIONAL
:: inertia(3) ...

SUBROUTINEwrite_simulation_cell(cell, motion_section, itimes, time, pos, act)

Prints the Simulation Cell

Arguments:
TYPE(cell_type),
POINTER
:: cell ...
POINTER
:: motion_section ...
INTEGER,
INTENT(in)
:: itimes ...
REAL(dp),
INTENT(in)
:: time ...
INTENT(in),
OPTIONAL
:: pos ...
INTENT(in),
OPTIONAL
:: act ...

SUBROUTINEwrite_stress_tensor(virial, cell, motion_section, itimes, time, pos, act)

Prints the Stress Tensor

Arguments:
POINTER
:: virial ...
TYPE(cell_type),
POINTER
:: cell ...
POINTER
:: motion_section ...
INTEGER,
INTENT(in)
:: itimes ...
REAL(dp),
INTENT(in)
:: time ...
INTENT(in),
OPTIONAL
:: pos ...
INTENT(in),
OPTIONAL
:: act ...

SUBROUTINEwrite_trajectory(force_env, root_section, it, time, dtime, etot, pk_name, pos, act, middle_name, particles, extended_xmol_title)

Prints the information controlled by the TRAJECTORY section

Arguments:
POINTER
:: force_env ...
POINTER
:: root_section ...
INTEGER,
INTENT(in)
:: it ...
REAL(dp),
INTENT(in)
:: time ...
REAL(dp),
INTENT(in)
:: dtime ...
REAL(dp),
INTENT(in)
:: etot ...
CHARACTER(*),
OPTIONAL
:: pk_name ...
OPTIONAL
:: pos ...
OPTIONAL
:: act ...
CHARACTER(*),
OPTIONAL
:: middle_name ...
OPTIONAL, POINTER
:: particles ...
LOGICAL,
INTENT(in),
OPTIONAL
:: extended_xmol_title ...