Documentation for module fist_nonbond_env_types

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source: fist_nonbond_env_types.F
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public Types:

eam_type
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pos_type
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fist_nonbond_env_type
...
quip_data_type
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public Subroutines/Functions:

allocates and intitializes a fist_nonbond_env
sets a fist_nonbond_env
releases the given fist_nonbond_env (see doc/ReferenceCounting.html)
retains the given fist_nonbond_env (see doc/ReferenceCounting.html)
sets a fist_nonbond_env

public Types:

TYPE :: eam_type

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REAL(dp)
:: f_embed ...
REAL(dp)
:: rho ...

TYPE :: fist_nonbond_env_type

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INTEGER
:: ref_count ...
INTEGER
:: id_nr ...
INTEGER
:: natom_types ...
INTEGER
:: counter ...
INTEGER
:: last_update ...
INTEGER
:: num_update ...
LOGICAL
:: do_nonbonded ...
LOGICAL
:: shift_cutoff ...
:: unit_type ...
REAL(dp)
:: lup ...
REAL(dp)
:: aup ...
REAL(dp)
:: ei_scale14 ...
REAL(dp)
:: vdw_scale14 ...
REAL(dp)
:: long_range_correction ...
REAL(dp),
DIMENSION(:,:), POINTER :: rlist_cut ...
REAL(dp),
DIMENSION(:,:), POINTER :: rlist_lowsq ...
REAL(dp),
DIMENSION(:,:), POINTER :: ij_kind_full_fac ...
REAL(dp),
DIMENSION(:), POINTER :: charges ...
POINTER :: nonbonded ...
POINTER :: potparm14 ...
POINTER :: potparm ...
TYPE(cell_type),
POINTER :: cell_last_update ...
TYPE(pos_type),
DIMENSION(:), POINTER :: r_last_update ...
TYPE(pos_type),
DIMENSION(:), POINTER :: r_last_update_pbc ...
TYPE(pos_type),
DIMENSION(:), POINTER :: rshell_last_update_pbc ...
TYPE(pos_type),
DIMENSION(:), POINTER :: rcore_last_update_pbc ...
TYPE(eam_type),
DIMENSION(:), POINTER :: eam_data ...
POINTER :: quip_data ...

TYPE :: pos_type

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REAL(dp)
:: r ...

TYPE :: quip_data_type

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INTEGER,
POINTER :: use_indices ...
REAL(dp),
POINTER :: force ...
REAL(dp)
:: virial ...

SUBROUTINEfist_nonbond_env_create(fist_nonbond_env, atomic_kind_set, potparm14, potparm, do_nonbonded, verlet_skin, ewald_rcut, ei_scale14, vdw_scale14, shift_cutoff)

allocates and intitializes a fist_nonbond_env

Arguments:
POINTER
:: fist_nonbond_env the object to create
POINTER
:: atomic_kind_set(:) ...
OPTIONAL, POINTER
:: potparm14 ...
OPTIONAL, POINTER
:: potparm ...
LOGICAL,
INTENT(in)
:: do_nonbonded ...
REAL(dp),
INTENT(in)
:: verlet_skin ...
REAL(dp),
INTENT(in)
:: ewald_rcut ...
REAL(dp),
INTENT(in)
:: ei_scale14 ...
REAL(dp),
INTENT(in)
:: vdw_scale14 ...
LOGICAL,
INTENT(in)
:: shift_cutoff ...

SUBROUTINEfist_nonbond_env_get(fist_nonbond_env, potparm14, potparm, nonbonded, rlist_cut, rlist_lowsq, aup, lup, ei_scale14, vdw_scale14, shift_cutoff, r_last_update, r_last_update_pbc, rshell_last_update_pbc, rcore_last_update_pbc, cell_last_update, num_update, last_update, counter, natom_types, long_range_correction, ij_kind_full_fac, eam_data, quip_data, charges)

sets a fist_nonbond_env

Arguments:
POINTER
:: fist_nonbond_env the object to create
OPTIONAL, POINTER
:: potparm14 ...
OPTIONAL, POINTER
:: potparm ...
OPTIONAL, POINTER
:: nonbonded ...
REAL(dp),
OPTIONAL, POINTER
:: rlist_cut(:,:) ...
REAL(dp),
OPTIONAL, POINTER
:: rlist_lowsq(:,:) ...
REAL(dp),
OPTIONAL
:: aup ...
REAL(dp),
OPTIONAL
:: lup ...
REAL(dp),
OPTIONAL
:: ei_scale14 ...
REAL(dp),
OPTIONAL
:: vdw_scale14 ...
LOGICAL,
INTENT(out),
OPTIONAL
:: shift_cutoff ...
TYPE(pos_type),
OPTIONAL, POINTER
:: r_last_update(:) ...
TYPE(pos_type),
OPTIONAL, POINTER
:: r_last_update_pbc(:) ...
TYPE(pos_type),
OPTIONAL, POINTER
:: rshell_last_update_pbc(:) ...
TYPE(pos_type),
OPTIONAL, POINTER
:: rcore_last_update_pbc(:) ...
TYPE(cell_type),
OPTIONAL, POINTER
:: cell_last_update ...
INTEGER,
OPTIONAL
:: num_update ...
INTEGER,
OPTIONAL
:: last_update ...
INTEGER,
OPTIONAL
:: counter ...
INTEGER,
OPTIONAL
:: natom_types ...
REAL(dp),
OPTIONAL
:: long_range_correction ...
REAL(dp),
OPTIONAL, POINTER
:: ij_kind_full_fac(:,:) ...
TYPE(eam_type),
OPTIONAL, POINTER
:: eam_data(:) ...
OPTIONAL, POINTER
:: quip_data ...
REAL(dp),
OPTIONAL, POINTER
:: charges(:) ...

SUBROUTINEfist_nonbond_env_release(fist_nonbond_env)

releases the given fist_nonbond_env (see doc/ReferenceCounting.html)

Arguments:
POINTER
:: fist_nonbond_env the object to release

SUBROUTINEfist_nonbond_env_retain(fist_nonbond_env)

retains the given fist_nonbond_env (see doc/ReferenceCounting.html)

Arguments:
POINTER
:: fist_nonbond_env the object to retain

SUBROUTINEfist_nonbond_env_set(fist_nonbond_env, potparm14, potparm, rlist_cut, rlist_lowsq, nonbonded, aup, lup, ei_scale14, vdw_scale14, shift_cutoff, r_last_update, r_last_update_pbc, rshell_last_update_pbc, rcore_last_update_pbc, cell_last_update, num_update, last_update, counter, natom_types, long_range_correction, eam_data, quip_data, charges)

sets a fist_nonbond_env

Arguments:
POINTER
:: fist_nonbond_env the object to create
OPTIONAL, POINTER
:: potparm14 ...
OPTIONAL, POINTER
:: potparm ...
REAL(dp),
OPTIONAL, POINTER
:: rlist_cut(:,:) ...
REAL(dp),
OPTIONAL, POINTER
:: rlist_lowsq(:,:) ...
OPTIONAL, POINTER
:: nonbonded ...
REAL(dp),
OPTIONAL
:: aup ...
REAL(dp),
OPTIONAL
:: lup ...
REAL(dp),
OPTIONAL
:: ei_scale14 ...
REAL(dp),
OPTIONAL
:: vdw_scale14 ...
LOGICAL,
INTENT(in),
OPTIONAL
:: shift_cutoff ...
TYPE(pos_type),
OPTIONAL, POINTER
:: r_last_update(:) ...
TYPE(pos_type),
OPTIONAL, POINTER
:: r_last_update_pbc(:) ...
TYPE(pos_type),
OPTIONAL, POINTER
:: rshell_last_update_pbc(:) ...
TYPE(pos_type),
OPTIONAL, POINTER
:: rcore_last_update_pbc(:) ...
TYPE(cell_type),
OPTIONAL, POINTER
:: cell_last_update ...
INTEGER,
OPTIONAL
:: num_update ...
INTEGER,
OPTIONAL
:: last_update ...
INTEGER,
OPTIONAL
:: counter ...
INTEGER,
OPTIONAL
:: natom_types ...
REAL(dp),
OPTIONAL
:: long_range_correction ...
TYPE(eam_type),
OPTIONAL, POINTER
:: eam_data(:) ...
OPTIONAL, POINTER
:: quip_data ...
REAL(dp),
OPTIONAL, POINTER
:: charges(:) ...