Documentation for module reftraj_types

initialization of the reftraj structure used to analyse previously generated trajectories

source: reftraj_types.F
Loading...

public Types:

reftraj_msd_type
...
reftraj_type
...

public Subroutines/Functions:

...
...
SUBROUTINE
retain_reftraj (reftraj)
...

public Types:

TYPE :: reftraj_msd_type

...


LOGICAL
:: disp_atom ...
LOGICAL
:: msd_kind ...
LOGICAL
:: msd_molecule ...
LOGICAL
:: msd_region ...
INTEGER
:: num_disp_atom ...
INTEGER
:: ref0_unit ...
INTEGER,
POINTER, DIMENSION(:) :: disp_atom_index ...
REAL(dp)
:: disp_atom_tol ...
REAL(dp)
:: drcom ...
REAL(dp)
:: ref0_com ...
REAL(dp)
:: total_mass ...
REAL(dp),
POINTER, DIMENSION(:,:) :: disp_atom_dr ...
REAL(dp),
POINTER, DIMENSION(:,:) :: ref0_pos ...
REAL(dp),
POINTER, DIMENSION(:,:) :: ref0_com_molecule ...
REAL(dp),
POINTER, DIMENSION(:,:) :: val_msd_kind ...
REAL(dp),
POINTER, DIMENSION(:,:) :: val_msd_molecule ...
REAL(dp),
POINTER, DIMENSION(:,:) :: val_msd_region ...

TYPE :: reftraj_type

...


INTEGER
:: ref_count ...
INTEGER
:: itimes ...
INTEGER
:: itimes0 ...
INTEGER
:: isnap ...
INTEGER
:: natom ...
LOGICAL
:: init ...
REAL(dp)
:: epot ...
REAL(dp)
:: epot0 ...
REAL(dp)
:: time ...
REAL(dp)
:: time0 ...
POINTER :: info ...
POINTER :: msd ...

SUBROUTINEcreate_reftraj(reftraj, reftraj_section, para_env)

...

Arguments:
POINTER
:: reftraj ...
POINTER
:: reftraj_section ...
POINTER
:: para_env ...

SUBROUTINErelease_reftraj(reftraj)

...

Arguments:
POINTER
:: reftraj ...

SUBROUTINEretain_reftraj(reftraj)

...

Arguments:
POINTER
:: reftraj ...

private Parameters/Types:

private Types:

TYPE :: reftraj_info_type

parameters related to the analysis of previously generated trajecorties


INTEGER
:: first_snapshot ...
INTEGER
:: last_snapshot ...
INTEGER
:: stride ...
LOGICAL
:: eval_ef ...
LOGICAL
:: variable_volume ...
LOGICAL
:: msd ...
POINTER :: traj_parser ...
POINTER :: cell_parser ...