66#include "./base/base_uses.f90"
72 CHARACTER(len=*),
PARAMETER,
PRIVATE :: moduleN =
'fist_environment'
88 SUBROUTINE fist_init(fist_env, root_section, para_env, force_env_section, &
89 subsys_section, use_motion_section, prev_subsys)
95 LOGICAL,
INTENT(IN) :: use_motion_section
98 CHARACTER(len=*),
PARAMETER :: routinen =
'fist_init'
100 INTEGER :: handle, iw
101 LOGICAL :: qmmm, shell_adiabatic, shell_present
109 TYPE(
particle_type),
DIMENSION(:),
POINTER :: core_particle_set, shell_particle_set
114 CALL timeset(routinen, handle)
117 NULLIFY (ewald_env, fist_nonbond_env, qmmm_env, subsys, &
118 poisson_section, shell_particle_set, shell_particles, &
119 core_particle_set, core_particles, exclusions)
120 IF (.NOT.
ASSOCIATED(subsys_section))
THEN
140 CALL ewald_env_set(ewald_env, poisson_section=poisson_section)
148 CALL fist_env_get(fist_env, qmmm=qmmm, qmmm_env=qmmm_env)
149 CALL cp_subsys_create(subsys, para_env=para_env, root_section=root_section, &
150 force_env_section=force_env_section, subsys_section=subsys_section, &
151 qmmm=qmmm, qmmm_env=qmmm_env, exclusions=exclusions, &
152 use_motion_section=use_motion_section)
153 CALL fist_env_set(fist_env, subsys=subsys, exclusions=exclusions)
156 subsys%molecule_kinds%els, subsys%molecules%els, &
157 ewald_env, fist_nonbond_env, root_section, para_env, qmmm=qmmm, &
158 qmmm_env=qmmm_env, subsys_section=subsys_section, &
159 mm_section=mm_section, shell_particle_set=shell_particle_set, &
160 core_particle_set=core_particle_set, cell=subsys%cell)
162 NULLIFY (shell_particles, core_particles)
163 IF (
ASSOCIATED(shell_particle_set))
THEN
169 IF (
ASSOCIATED(core_particle_set))
THEN
173 shell_present=shell_present, shell_adiabatic=shell_adiabatic)
174 CALL fist_env_set(fist_env, shell_model=shell_present, &
175 shell_model_ad=shell_adiabatic)
176 CALL cp_subsys_set(subsys, shell_particles=shell_particles, &
177 core_particles=core_particles)
181 CALL fist_init_subsys(fist_env, subsys, fist_nonbond_env, ewald_env, &
182 force_env_section, subsys_section, prev_subsys)
184 CALL timestop(handle)
202 SUBROUTINE fist_init_subsys(fist_env, subsys, fist_nonbond_env, &
203 ewald_env, force_env_section, subsys_section, &
213 CHARACTER(len=*),
PARAMETER :: routinen =
'fist_init_subsys'
215 INTEGER :: handle, max_multipole
216 LOGICAL :: do_multipoles
218 TYPE(
cell_type),
POINTER :: my_cell, my_cell_ref
223 TYPE(
molecule_kind_type),
DIMENSION(:),
POINTER :: molecule_kind_set, prev_molecule_kind_set
229 CALL timeset(routinen, handle)
230 NULLIFY (thermo, ewald_pw, local_molecules, local_particles, &
231 multipoles, my_cell, my_cell_ref)
232 particle_set => subsys%particles%els
233 atomic_kind_set => subsys%atomic_kinds%els
234 molecule_set => subsys%molecules%els
235 molecule_kind_set => subsys%molecule_kinds%els
236 my_cell => subsys%cell
237 my_cell_ref => subsys%cell_ref
239 IF (
PRESENT(prev_subsys))
THEN
240 prev_molecule_kind_set => prev_subsys%molecule_kinds%els
241 prev_local_molecules => prev_subsys%local_molecules
243 NULLIFY (prev_molecule_kind_set)
244 NULLIFY (prev_local_molecules)
255 fist_nonbond_env%charges)
264 particle_set=particle_set, &
265 local_particles=local_particles, &
266 molecule_kind_set=molecule_kind_set, &
267 molecule_set=molecule_set, &
268 local_molecules=local_molecules, &
269 prev_molecule_kind_set=prev_molecule_kind_set, &
270 prev_local_molecules=prev_local_molecules, &
271 force_env_section=force_env_section)
275 "PRINT%GRID_INFORMATION")
277 CALL ewald_pw_create(ewald_pw, ewald_env, my_cell, my_cell_ref, grid_print_section)
284 max_multipole=max_multipole)
285 IF (do_multipoles)
THEN
286 ALLOCATE (multipoles)
293 cell_ref=my_cell_ref, &
294 local_molecules=local_molecules, &
295 local_particles=local_particles, &
296 ewald_env=ewald_env, ewald_pw=ewald_pw, &
297 fist_nonbond_env=fist_nonbond_env, &
302 CALL timestop(handle)
304 END SUBROUTINE fist_init_subsys
Define the atomic kind types and their sub types.
subroutine, public get_atomic_kind_set(atomic_kind_set, atom_of_kind, kind_of, natom_of_kind, maxatom, natom, nshell, fist_potential_present, shell_present, shell_adiabatic, shell_check_distance, damping_present)
Get attributes of an atomic kind set.
collects all references to literature in CP2K as new algorithms / method are included from literature...
integer, save, public dick1958
integer, save, public devynck2012
integer, save, public mitchell1993
Handles all functions related to the CELL.
various routines to log and control the output. The idea is that decisions about where to log should ...
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
integer function, public cp_print_key_unit_nr(logger, basis_section, print_key_path, extension, middle_name, local, log_filename, ignore_should_output, file_form, file_position, file_action, file_status, do_backup, on_file, is_new_file, mpi_io, fout)
...
subroutine, public cp_print_key_finished_output(unit_nr, logger, basis_section, print_key_path, local, ignore_should_output, on_file, mpi_io)
should be called after you finish working with a unit obtained with cp_print_key_unit_nr,...
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, cell_ref, use_ref_cell)
sets various propreties of the subsys
subroutine, public write_symmetry(particle_set, cell, input_section)
Write symmetry information to output.
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.
subroutine, public ewald_env_set(ewald_env, ewald_type, alpha, epsilon, eps_pol, gmax, ns_max, precs, o_spline, para_env, poisson_section, interaction_cutoffs, cell_hmat)
Purpose: Set the EWALD environment.
subroutine, public ewald_env_create(ewald_env, para_env)
allocates and intitializes a ewald_env
subroutine, public read_ewald_section(ewald_env, ewald_section)
Purpose: read the EWALD section.
subroutine, public ewald_env_get(ewald_env, ewald_type, alpha, eps_pol, epsilon, gmax, ns_max, o_spline, group, para_env, poisson_section, precs, rcut, do_multipoles, max_multipole, do_ipol, max_ipol_iter, interaction_cutoffs, cell_hmat)
Purpose: Get the EWALD environment.
subroutine, public ewald_pw_grid_update(ewald_pw, ewald_env, cell_hmat)
Rescales pw_grids for given box, if necessary.
subroutine, public ewald_pw_create(ewald_pw, ewald_env, cell, cell_ref, print_section)
creates the structure ewald_pw_type
subroutine, public read_efield_section(input_section, efield)
Read input section PERIODIC_EFIELD.
subroutine, public allocate_fist_energy(fist_energy)
Allocate and/or initialise a Fist energy data structure.
subroutine, public fist_env_get(fist_env, atomic_kind_set, particle_set, ewald_pw, local_particles, local_molecules, molecule_kind_set, molecule_set, cell, cell_ref, ewald_env, fist_nonbond_env, thermo, para_env, subsys, qmmm, qmmm_env, input, shell_model, shell_model_ad, shell_particle_set, core_particle_set, multipoles, results, exclusions, efield)
Purpose: Get the FIST environment.
subroutine, public fist_env_set(fist_env, atomic_kind_set, particle_set, ewald_pw, local_particles, local_molecules, molecule_kind_set, molecule_set, cell_ref, ewald_env, fist_nonbond_env, thermo, subsys, qmmm, qmmm_env, input, shell_model, shell_model_ad, exclusions, efield)
Set the FIST environment.
initialize fist environment
subroutine, public fist_init(fist_env, root_section, para_env, force_env_section, subsys_section, use_motion_section, prev_subsys)
reads the input and database file for fist
subroutine, public force_field_control(atomic_kind_set, particle_set, molecule_kind_set, molecule_set, ewald_env, fist_nonbond_env, root_section, para_env, qmmm, qmmm_env, subsys_section, mm_section, shell_particle_set, core_particle_set, cell)
If reading in from external file, make sure its there first
Interface to the message passing library MPI.
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.
Multipole structure: for multipole (fixed and induced) in FF based MD.
subroutine, public create_multipole_type(multipoles, particle_set, subsys_section, max_multipole)
Create a multipole type.
represent a simple array based list of the given type
subroutine, public particle_list_create(list, els_ptr, owns_els, n_els)
creates a list
subroutine, public particle_list_release(list)
releases a list (see doc/ReferenceCounting.html)
Define methods related to particle_type.
subroutine, public write_fist_particle_coordinates(particle_set, subsys_section, charges)
Write the atomic coordinates to the output unit.
subroutine, public write_structure_data(particle_set, cell, input_section)
Write structure data requested by a separate structure data input section to the output unit....
subroutine, public write_particle_distances(particle_set, cell, subsys_section)
Write the matrix of the particle distances to the output unit.
Define the data structure for the particle information.
Provides all information about an atomic kind.
Type defining parameters related to the simulation cell.
type of a logger, at the moment it contains just a print level starting at which level it should be l...
represents a system: atoms, molecules, their pos,vel,...
structure to store local (to a processor) ordered lists of integers.
to build arrays of pointers
A type used to store lists of exclusions and onfos.
stores all the informations relevant to an mpi environment
represent a list of objects
1.9.8