37#include "./base/base_uses.f90"
43 CHARACTER(len=*),
PARAMETER,
PRIVATE :: moduleN =
'mixed_environment'
59 SUBROUTINE mixed_init(mixed_env, root_section, para_env, force_env_section, &
66 LOGICAL,
INTENT(IN) :: use_motion_section
68 CHARACTER(len=*),
PARAMETER :: routinen =
'mixed_init'
71 LOGICAL :: use_ref_cell
72 REAL(kind=
dp),
DIMENSION(3) :: abc
73 TYPE(
cell_type),
POINTER :: cell, cell_ref
77 CALL timeset(routinen, handle)
79 NULLIFY (subsys, cell, cell_ref)
80 NULLIFY (cell_section)
87 force_env_section=force_env_section, &
88 use_motion_section=use_motion_section)
90 CALL read_cell(cell, cell_ref, use_ref_cell=use_ref_cell, &
91 cell_section=cell_section, para_env=para_env)
98 CALL mixed_init_subsys(mixed_env, subsys, cell, cell_ref, &
99 force_env_section, subsys_section)
104 CALL timestop(handle)
121 SUBROUTINE mixed_init_subsys(mixed_env, subsys, cell, cell_ref, &
122 force_env_section, subsys_section)
126 TYPE(
cell_type),
POINTER :: cell, cell_ref
129 CHARACTER(len=*),
PARAMETER :: routinen =
'mixed_init_subsys'
139 CALL timeset(routinen, handle)
140 NULLIFY (mixed_energy, local_molecules, local_particles)
141 particle_set => subsys%particles%els
142 atomic_kind_set => subsys%atomic_kinds%els
143 molecule_set => subsys%molecules%els
144 molecule_kind_set => subsys%molecule_kinds%els
154 particle_set=particle_set, &
155 local_particles=local_particles, &
156 molecule_kind_set=molecule_kind_set, &
157 molecule_set=molecule_set, &
158 local_molecules=local_molecules, &
159 force_env_section=force_env_section)
167 local_molecules=local_molecules, &
168 local_particles=local_particles, &
169 mixed_energy=mixed_energy)
174 CALL timestop(handle)
176 END SUBROUTINE mixed_init_subsys
Define the atomic kind types and their sub types.
Handles all functions related to the CELL.
recursive subroutine, public read_cell(cell, cell_ref, use_ref_cell, cell_section, check_for_ref, para_env)
...
subroutine, public write_cell(cell, subsys_section, tag)
Write the cell parameters to the output unit.
Handles all functions related to the CELL.
subroutine, public cell_release(cell)
releases the given cell (see doc/ReferenceCounting.html)
subroutine, public get_cell(cell, alpha, beta, gamma, deth, orthorhombic, abc, periodic, h, h_inv, symmetry_id, tag)
Get informations about a simulation cell.
Initialize a small environment for a particular calculation.
subroutine, public cp_subsys_create(subsys, para_env, root_section, force_env_section, subsys_section, use_motion_section, qmmm, qmmm_env, exclusions, elkind)
Creates allocates and fills subsys from given input.
types that represent a subsys, i.e. a part of the system
subroutine, public cp_subsys_set(subsys, atomic_kinds, particles, local_particles, molecules, molecule_kinds, local_molecules, para_env, colvar_p, shell_particles, core_particles, gci, multipoles, results, cell)
sets various propreties of the subsys
stores a lists of integer that are local to a processor. The idea is that these integers represent ob...
subroutine, public distribution_1d_release(distribution_1d)
releases the given distribution_1d
Distribution methods for atoms, particles, or molecules.
subroutine, public distribute_molecules_1d(atomic_kind_set, particle_set, local_particles, molecule_kind_set, molecule_set, local_molecules, force_env_section, prev_molecule_kind_set, prev_local_molecules)
Distribute molecules and particles.
Defines the basic variable types.
integer, parameter, public dp
Interface to the message passing library MPI.
subroutine, public allocate_mixed_energy(mixed_energy)
Allocate and/or initialise a mixed energy data structure.
subroutine, public set_mixed_env(mixed_env, atomic_kind_set, particle_set, local_particles, local_molecules, molecule_kind_set, molecule_set, cell_ref, mixed_energy, subsys, input, sub_para_env, cdft_control)
Set the MIXED environment.
initialize mixed environment
subroutine, public mixed_init(mixed_env, root_section, para_env, force_env_section, use_motion_section)
reads the input and database file for mixed
Define the molecule kind structure types and the corresponding functionality.
subroutine, public write_molecule_kind_set(molecule_kind_set, subsys_section)
Write a moleculeatomic kind set data set to the output unit.
Define the data structure for the molecule information.
Define the data structure for the particle information.
Provides all information about an atomic kind.
Type defining parameters related to the simulation cell.
represents a system: atoms, molecules, their pos,vel,...
structure to store local (to a processor) ordered lists of integers.
stores all the informations relevant to an mpi environment
1.9.8