Documentation for module qs_subsys_types

types that represent a quickstep subsys

source: qs_subsys_types.F
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public Types:

qs_subsys_type
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public Subroutines/Functions:

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releases a subsys (see doc/ReferenceCounting.html)
retains a subsys (see doc/ReferenceCounting.html)
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public Types:

TYPE :: qs_subsys_type

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INTEGER
:: ref_count = 1 ...
INTEGER
:: nelectron_total = -1 ...
INTEGER
:: nelectron_spin = -1 ...
POINTER :: cp_subsys => NULL() ...
DIMENSION(:), POINTER :: qs_kind_set => NULL() ...
TYPE(cell_type),
POINTER :: cell_ref => NULL() ...
LOGICAL
:: use_ref_cell = .FALSE. ...
POINTER :: energy => NULL() ...
DIMENSION(:), POINTER :: force => NULL() ...

SUBROUTINEqs_subsys_get(subsys, atomic_kinds, atomic_kind_set, particles, particle_set, local_particles, molecules, molecule_set, molecule_kinds, molecule_kind_set, local_molecules, para_env, colvar_p, shell_particles, core_particles, gci, multipoles, natom, nparticle, ncore, nshell, nkind, atprop, virial, results, cell, cell_ref, use_ref_cell, energy, force, qs_kind_set, cp_subsys, nelectron_total, nelectron_spin)

...

Arguments:
POINTER
:: subsys ...
OPTIONAL, POINTER
:: atomic_kinds ...
OPTIONAL, POINTER
:: atomic_kind_set(:) ...
OPTIONAL, POINTER
:: particles ...
OPTIONAL, POINTER
:: particle_set(:) ...
OPTIONAL, POINTER
:: local_particles ...
OPTIONAL, POINTER
:: molecules ...
OPTIONAL, POINTER
:: molecule_set(:) ...
OPTIONAL, POINTER
:: molecule_kinds ...
OPTIONAL, POINTER
:: molecule_kind_set(:) ...
OPTIONAL, POINTER
:: local_molecules ...
OPTIONAL, POINTER
:: para_env ...
OPTIONAL, POINTER
:: colvar_p(:) ...
OPTIONAL, POINTER
:: shell_particles ...
OPTIONAL, POINTER
:: core_particles ...
OPTIONAL, POINTER
:: gci ...
OPTIONAL, POINTER
:: multipoles ...
INTEGER,
INTENT(out),
OPTIONAL
:: natom ...
INTEGER,
INTENT(out),
OPTIONAL
:: nparticle ...
INTEGER,
INTENT(out),
OPTIONAL
:: ncore ...
INTEGER,
INTENT(out),
OPTIONAL
:: nshell ...
INTEGER,
INTENT(out),
OPTIONAL
:: nkind ...
OPTIONAL, POINTER
:: atprop ...
OPTIONAL, POINTER
:: virial ...
OPTIONAL, POINTER
:: results ...
TYPE(cell_type),
OPTIONAL, POINTER
:: cell ...
TYPE(cell_type),
OPTIONAL, POINTER
:: cell_ref ...
LOGICAL,
OPTIONAL
:: use_ref_cell ...
OPTIONAL, POINTER
:: energy ...
OPTIONAL, POINTER
:: force(:) ...
OPTIONAL, POINTER
:: qs_kind_set(:) ...
OPTIONAL, POINTER
:: cp_subsys ...
INTEGER,
OPTIONAL
:: nelectron_total ...
INTEGER,
OPTIONAL
:: nelectron_spin(2) ...

SUBROUTINEqs_subsys_release(subsys)

releases a subsys (see doc/ReferenceCounting.html)

Arguments:
POINTER
:: subsys the subsys to release

SUBROUTINEqs_subsys_retain(subsys)

retains a subsys (see doc/ReferenceCounting.html)

Arguments:
POINTER
:: subsys the subsys to retain

SUBROUTINEqs_subsys_set(subsys, cp_subsys, local_particles, local_molecules, cell, cell_ref, use_ref_cell, energy, force, qs_kind_set, nelectron_total, nelectron_spin)

...

Arguments:
POINTER
:: subsys ...
OPTIONAL, POINTER
:: cp_subsys ...
OPTIONAL, POINTER
:: local_particles ...
OPTIONAL, POINTER
:: local_molecules ...
TYPE(cell_type),
OPTIONAL, POINTER
:: cell ...
TYPE(cell_type),
OPTIONAL, POINTER
:: cell_ref ...
LOGICAL,
OPTIONAL
:: use_ref_cell ...
OPTIONAL, POINTER
:: energy ...
OPTIONAL, POINTER
:: force(:) ...
OPTIONAL, POINTER
:: qs_kind_set(:) ...
INTEGER,
OPTIONAL
:: nelectron_total ...
INTEGER,
OPTIONAL
:: nelectron_spin(2) ...