 |
(git:f7b9015)
|
|
(git:f7b9015)
|
types that represent a quickstep subsys More...
Data Types | |
| type | qs_subsys_type |
Functions/Subroutines | |
| subroutine, public | qs_subsys_release (subsys) |
| releases a subsys (see doc/ReferenceCounting.html) | |
| subroutine, public | qs_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) |
| ... | |
| subroutine, public | qs_subsys_set (subsys, cp_subsys, local_particles, local_molecules, cell, cell_ref, use_ref_cell, energy, force, qs_kind_set, nelectron_total, nelectron_spin) |
| ... | |
types that represent a quickstep subsys
| subroutine, public qs_subsys_types::qs_subsys_release | ( | type(qs_subsys_type), intent(inout) | subsys | ) |
releases a subsys (see doc/ReferenceCounting.html)
| subsys | the subsys to release |
Definition at line 75 of file qs_subsys_types.F.
| subroutine, public qs_subsys_types::qs_subsys_get | ( | type(qs_subsys_type), intent(in) | subsys, |
| type(atomic_kind_list_type), optional, pointer | atomic_kinds, | ||
| type(atomic_kind_type), dimension(:), optional, pointer | atomic_kind_set, | ||
| type(particle_list_type), optional, pointer | particles, | ||
| type(particle_type), dimension(:), optional, pointer | particle_set, | ||
| type(distribution_1d_type), optional, pointer | local_particles, | ||
| type(molecule_list_type), optional, pointer | molecules, | ||
| type(molecule_type), dimension(:), optional, pointer | molecule_set, | ||
| type(molecule_kind_list_type), optional, pointer | molecule_kinds, | ||
| type(molecule_kind_type), dimension(:), optional, pointer | molecule_kind_set, | ||
| type(distribution_1d_type), optional, pointer | local_molecules, | ||
| type(mp_para_env_type), optional, pointer | para_env, | ||
| type(colvar_p_type), dimension(:), optional, pointer | colvar_p, | ||
| type(particle_list_type), optional, pointer | shell_particles, | ||
| type(particle_list_type), optional, pointer | core_particles, | ||
| type(global_constraint_type), optional, pointer | gci, | ||
| type(multipole_type), 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, | ||
| type(atprop_type), optional, pointer | atprop, | ||
| type(virial_type), optional, pointer | virial, | ||
| type(cp_result_type), optional, pointer | results, | ||
| type(cell_type), optional, pointer | cell, | ||
| type(cell_type), optional, pointer | cell_ref, | ||
| logical, optional | use_ref_cell, | ||
| type(qs_energy_type), optional, pointer | energy, | ||
| type(qs_force_type), dimension(:), optional, pointer | force, | ||
| type(qs_kind_type), dimension(:), optional, pointer | qs_kind_set, | ||
| type(cp_subsys_type), optional, pointer | cp_subsys, | ||
| integer, optional | nelectron_total, | ||
| integer, dimension(2), optional | nelectron_spin ) |
...
| 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 | ... |
Definition at line 129 of file qs_subsys_types.F.
| subroutine, public qs_subsys_types::qs_subsys_set | ( | type(qs_subsys_type), intent(inout) | subsys, |
| type(cp_subsys_type), optional, pointer | cp_subsys, | ||
| type(distribution_1d_type), optional, pointer | local_particles, | ||
| type(distribution_1d_type), optional, pointer | local_molecules, | ||
| type(cell_type), optional, pointer | cell, | ||
| type(cell_type), optional, pointer | cell_ref, | ||
| logical, optional | use_ref_cell, | ||
| type(qs_energy_type), optional, pointer | energy, | ||
| type(qs_force_type), dimension(:), optional, pointer | force, | ||
| type(qs_kind_type), dimension(:), optional, pointer | qs_kind_set, | ||
| integer, optional | nelectron_total, | ||
| integer, dimension(2), optional | nelectron_spin ) |
...
| subsys | ... |
| cp_subsys | ... |
| local_particles | ... |
| local_molecules | ... |
| cell | ... |
| cell_ref | ... |
| use_ref_cell | ... |
| energy | ... |
| force | ... |
| qs_kind_set | ... |
| nelectron_total | ... |
| nelectron_spin | ... |
Definition at line 225 of file qs_subsys_types.F.
1.15.0