Documentation for module averages_types

Handles the type to compute averages during an MD

source: averages_types.F
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public Types:

average_quantities_type
...

public Subroutines/Functions:

computes the averages
Creates averages environment
releases the given averages env
retains the given averages env

public Types:

TYPE :: average_quantities_type

...


INTEGER
:: id_nr ...
INTEGER
:: ref_count ...
INTEGER
:: itimes_start ...
LOGICAL
:: do_averages ...
POINTER :: averages_section ...
REAL(dp)
:: avetemp ...
REAL(dp)
:: avepot ...
REAL(dp)
:: avekin ...
REAL(dp)
:: avevol ...
REAL(dp)
:: aveca ...
REAL(dp)
:: avecb ...
REAL(dp)
:: avecc ...
REAL(dp)
:: avetemp_baro ...
REAL(dp)
:: avehugoniot ...
REAL(dp)
:: avecpu ...
REAL(dp)
:: aveal ...
REAL(dp)
:: avebe ...
REAL(dp)
:: avega ...
REAL(dp)
:: avepress ...
REAL(dp)
:: avekinc ...
REAL(dp)
:: avetempc ...
REAL(dp)
:: avepxx ...
REAL(dp)
:: avetemp_qm ...
REAL(dp)
:: avekin_qm ...
REAL(dp)
:: econs ...
POINTER :: virial ...
REAL(dp),
POINTER, DIMENSION(:) :: avecolvar ...
REAL(dp),
POINTER, DIMENSION(:) :: avemmatrix ...

SUBROUTINEcompute_averages(averages, force_env, md_ener, cell, virial, pv_scalar, pv_xx, used_time, hugoniot, abc, cell_angle, nat, itimes, time, my_pos, my_act)

computes the averages

Arguments:
POINTER
:: averages ...
POINTER
:: force_env ...
POINTER
:: md_ener ...
TYPE(cell_type),
POINTER
:: cell ...
POINTER
:: virial ...
REAL(dp),
INTENT(in)
:: pv_scalar ...
REAL(dp),
INTENT(in)
:: pv_xx ...
REAL(dp),
POINTER
:: used_time ...
REAL(dp),
INTENT(in)
:: hugoniot ...
REAL(dp),
INTENT(in)
:: abc(3) ...
REAL(dp),
INTENT(in)
:: cell_angle(3) ...
INTEGER,
INTENT(in)
:: nat ...
INTEGER,
INTENT(in)
:: itimes ...
REAL(dp),
INTENT(in)
:: time ...
INTENT(in)
:: my_pos ...
INTENT(in)
:: my_act ...

SUBROUTINEcreate_averages(averages, averages_section, virial_avg, force_env)

Creates averages environment

Arguments:
POINTER
:: averages ...
POINTER
:: averages_section ...
LOGICAL,
INTENT(in),
OPTIONAL
:: virial_avg ...
POINTER
:: force_env ...

SUBROUTINErelease_averages(averages)

releases the given averages env

Arguments:
POINTER
:: averages ...

SUBROUTINEretain_averages(averages)

retains the given averages env

Arguments:
POINTER
:: averages ...