Documentation for module tmc_analysis_types

module provides variables for the TMC analysis tool

source: tmc_analysis_types.F
Loading...

public Types:

dipole_moment_type
...
tmc_analysis_env
...
atom_pairs_type
...
tmc_ana_list_type
...
pair_correl_type
...

public Subroutines/Functions:

FUNCTION
INTEGER
search_pair_in_list (pair_list, n1, n2, list_end)
search the pair of two atom types in list
creates a new structure environment for TMC analysis
creates a new structure environment for TMC analysis
creates a new structure environment for TMC analysis
creates a new structure environment for TMC analysis
creates a new structure environment for TMC analysis
releases the structure environment for TMC analysis
creates a new structure environment for TMC analysis

Parameters:

INTEGER
:: ana_type_default = 0
INTEGER
:: ana_type_ice = 1
INTEGER
:: ana_type_sym_xyz = 2
:: tmc_ana_density_file_name = "tmc_ana_density.dat"
:: tmc_ana_pair_correl_file_name = "tmc_ana_g_r.dat"

public Types:

TYPE :: atom_pairs_type

...


:: f_n = "" ...
:: s_n = "" ...
INTEGER
:: pair_count ...

TYPE :: dipole_moment_type

...


INTEGER
:: conf_counter ...
DIMENSION(:), POINTER :: charges_inp ...
REAL(dp),
DIMENSION(:), POINTER :: charges ...
REAL(dp),
DIMENSION(:), POINTER :: last_dip_cl ...
LOGICAL
:: print_cl_dip = .TRUE. ...

TYPE :: pair_correl_type

...


INTEGER
:: conf_counter ...
INTEGER
:: nr_bins ...
REAL(dp)
:: step_lenght ...
DIMENSION(:), POINTER :: pairs ...
REAL(dp),
DIMENSION(:,:), POINTER :: g_r ...
REAL(dp)
:: sum_box_scale ...

TYPE :: tmc_analysis_env

...


INTEGER
:: io_unit ...
DIMENSION(:), POINTER :: dirs ...
:: out_file_prefix ...
INTEGER
:: conf_offset ...
TYPE(cell_type),
POINTER :: cell ...
DIMENSION(:), POINTER :: atoms ...
INTEGER
:: dim_per_elem = 3 ...
INTEGER
:: nr_dim = -1 ...
REAL(dp)
:: temperature ...
TYPE(tree_type),
POINTER :: last_elem ...
INTEGER
:: from_elem ...
INTEGER
:: to_elem ...
INTEGER
:: id_traj ...
INTEGER
:: id_cell ...
INTEGER
:: id_frc ...
INTEGER
:: id_dip ...
INTEGER
:: id_ener ...
INTEGER
:: lc_traj ...
INTEGER
:: lc_cell ...
INTEGER
:: lc_frc ...
INTEGER
:: lc_dip ...
INTEGER
:: lc_ener ...
:: costum_pos_file_name ...
:: costum_dip_file_name ...
:: costum_cell_file_name ...
LOGICAL
:: restart ...
LOGICAL
:: restarted ...
LOGICAL
:: print_test_output ...
POINTER :: density_3d ...
POINTER :: pair_correl ...
POINTER :: dip_mom ...
POINTER :: dip_ana ...
POINTER :: displace ...

TYPE :: tmc_ana_list_type

...


POINTER :: temp => NULL() ...

FUNCTIONsearch_pair_in_list(pair_list, n1, n2, list_end)

search the pair of two atom types in list

Return Value ::
INTEGER
Arguments:
POINTER
:: pair_list(:) ...
:: n1 atom names
:: n2 atom names
INTEGER,
OPTIONAL
:: list_end ...

SUBROUTINEtmc_ana_density_create(ana_dens, nr_bins)

creates a new structure environment for TMC analysis

Arguments:
POINTER
:: ana_dens structure with parameters for TMC density analysis
INTEGER
:: nr_bins(3) ...

SUBROUTINEtmc_ana_dipole_analysis_create(ana_dip_ana)

creates a new structure environment for TMC analysis

Arguments:
POINTER
:: ana_dip_ana ...

SUBROUTINEtmc_ana_dipole_moment_create(ana_dip_mom, charge_atm, charge, dim_per_elem)

creates a new structure environment for TMC analysis

Arguments:
POINTER
:: ana_dip_mom ...
POINTER
:: charge_atm(:) ...
REAL(dp),
POINTER
:: charge(:) ...
INTEGER
:: dim_per_elem ...

SUBROUTINEtmc_ana_displacement_create(ana_disp, dim_per_elem)

creates a new structure environment for TMC analysis

Arguments:
POINTER
:: ana_disp ...
INTEGER
:: dim_per_elem ...

SUBROUTINEtmc_ana_env_create(tmc_ana)

creates a new structure environment for TMC analysis

Arguments:
POINTER
:: tmc_ana structure with parameters for TMC analysis

SUBROUTINEtmc_ana_env_release(tmc_ana)

releases the structure environment for TMC analysis

Arguments:
POINTER
:: tmc_ana structure with parameters for TMC analysis

SUBROUTINEtmc_ana_pair_correl_create(ana_pair_correl, nr_bins)

creates a new structure environment for TMC analysis

Arguments:
POINTER
:: ana_pair_correl ...
INTEGER
:: nr_bins ...

private Parameters/Types:

private Types:

TYPE :: density_3d_type

...


INTEGER
:: conf_counter ...
INTEGER,
DIMENSION(3) :: nr_bins ...
REAL(dp)
:: sum_vol ...
REAL(dp)
:: sum_vol2 ...
REAL(dp),
DIMENSION(3) :: sum_box_length ...
REAL(dp),
DIMENSION(3) :: sum_box_length2 ...
REAL(dp),
DIMENSION(:,:,:), POINTER :: sum_density ...
REAL(dp),
DIMENSION(:,:,:), POINTER :: sum_dens2 ...
LOGICAL
:: print_dens ...

TYPE :: dipole_analysis_type

...


REAL(dp)
:: conf_counter ...
INTEGER
:: ana_type ...
LOGICAL
:: print_diel_const_traj = .TRUE. ...
REAL(dp)
:: mu2_pv_s ...
REAL(dp),
DIMENSION(:), POINTER :: mu_psv ...
REAL(dp),
DIMENSION(:), POINTER :: mu_pv ...
REAL(dp),
DIMENSION(:), POINTER :: mu2_pv ...
REAL(dp),
DIMENSION(:,:), POINTER :: mu2_pv_mat ...

TYPE :: displacement_type

...


INTEGER
:: conf_counter ...
REAL(dp)
:: disp ...
LOGICAL
:: print_disp ...