CP2K 2.4 (Revision 12889)
Functions | Variables

gle_system_dynamics Namespace Reference

Functions

subroutine, public gle_particles (gle, molecule_kind_set, molecule_set, particle_set, local_molecules, group, shell_adiabatic, shell_particle_set, core_particle_set, vel, shell_vel, core_vel, error)
subroutine, public initialize_gle_part (thermostat_info, simpar, local_molecules, molecule, molecule_kind_set, particle_set, para_env, gle, gle_section, gci, save_mem, error)
subroutine, public gle_matrix_exp (M, n, j, k, EM)
subroutine, public gle_cholesky_stab (SST, S, n)
subroutine gle_to_particle_mapping (thermostat_info, simpar, local_molecules, molecule_set, molecule_kind_set, gle, para_env, gci, error)
subroutine, public restart_gle (gle, gle_section, save_mem, restart, error)
subroutine init_gle_variables (gle, error)

Variables

CHARACTER(len=*), parameter,
private 		moduleN = 'gle_system_dynamics'

Detailed Description

History
Author:

Function Documentation

subroutine,public gle_system_dynamics::gle_cholesky_stab ( REAL(dp),dimension(n,n),intent(in)  SST,
REAL(dp),dimension(n,n),intent(out)  S,
INTEGER,intent(in)  n 
)
Author:
Michele "stabilized" cholesky to deal with small & negative diagonal elements, in practice a LDL^T decomposition is computed, and negative els. are zeroed

Definition at line 266 of file gle_system_dynamics.f90.

Referenced by init_gle_variables(), initialize_gle_part(), pint_methods::pint_create(), and pint_gle::pint_gle_init().

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subroutine,public gle_system_dynamics::gle_matrix_exp ( REAL(dp),dimension(n,n),intent(in)  M,
INTEGER,intent(in)  n,
INTEGER,intent(in)  j,
INTEGER,intent(in)  k,
REAL(dp),dimension(n,n),intent(out)  EM 
)
Author:
Michele routine to compute matrix exponential via scale & square

Definition at line 225 of file gle_system_dynamics.f90.

Referenced by initialize_gle_part().

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subroutine,public gle_system_dynamics::gle_particles ( TYPE(gle_type),pointer  gle,
TYPE(molecule_kind_type),dimension( : ),pointer  molecule_kind_set,
TYPE(molecule_type),dimension( : ),pointer  molecule_set,
TYPE(particle_type),dimension( : ),pointer  particle_set,
TYPE(distribution_1d_type),pointer  local_molecules,
INTEGER,intent(in)  group,
LOGICAL,intent(in),optional  shell_adiabatic,
TYPE(particle_type),dimension(:),optional,pointer  shell_particle_set,
TYPE(particle_type),dimension(:),optional,pointer  core_particle_set,
REAL(KIND=dp),dimension(:,:),intent(inout),optional  vel,
REAL(KIND=dp),dimension(:,:),intent(inout),optional  shell_vel,
REAL(KIND=dp),dimension(:,:),intent(inout),optional  core_vel,
TYPE(cp_error_type),intent(inout)  error 
)
History
Date:

Definition at line 65 of file gle_system_dynamics.f90.

References CPPostcondition, error, thermostat_utils::ke_region_particles(), and timings::timeset().

Referenced by thermostat_methods::apply_thermostat_particles().

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subroutine gle_system_dynamics::gle_to_particle_mapping ( TYPE(thermostat_info_type),pointer  thermostat_info,
TYPE(simpar_type),pointer  simpar,
TYPE(distribution_1d_type),pointer  local_molecules,
TYPE(molecule_type),dimension( : ),pointer  molecule_set,
TYPE(molecule_kind_type),dimension( : ),pointer  molecule_kind_set,
TYPE(gle_type),pointer  gle,
TYPE(cp_para_env_type),pointer  para_env,
TYPE(global_constraint_type),pointer  gci,
TYPE(cp_error_type),intent(inout)  error 
) [private]
Author:

Definition at line 302 of file gle_system_dynamics.f90.

References CPPostcondition, input_constants::do_thermo_communication, input_constants::do_thermo_no_communication, error, gle_system_types::gle_thermo_create(), input_constants::isokin_ensemble, input_constants::langevin_ensemble, input_constants::npe_f_ensemble, input_constants::npe_i_ensemble, input_constants::nph_uniaxial_damped_ensemble, input_constants::nph_uniaxial_ensemble, input_constants::npt_f_ensemble, input_constants::npt_i_ensemble, input_constants::nve_ensemble, input_constants::nvt_ensemble, input_constants::reftraj_ensemble, termination::stop_program(), and thermostat_mapping::thermostat_mapping_region().

Referenced by initialize_gle_part().

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subroutine gle_system_dynamics::init_gle_variables ( TYPE(gle_type),pointer  gle,
TYPE(cp_error_type),intent(inout)  error 
) [private]

Definition at line 495 of file gle_system_dynamics.f90.

References gle_cholesky_stab().

Referenced by initialize_gle_part().

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subroutine,public gle_system_dynamics::initialize_gle_part ( TYPE(thermostat_info_type),pointer  thermostat_info,
TYPE(simpar_type),pointer  simpar,
TYPE(distribution_1d_type),pointer  local_molecules,
TYPE(molecule_type),dimension( : ),pointer  molecule,
TYPE(molecule_kind_type),dimension( : ),pointer  molecule_kind_set,
TYPE(particle_type),dimension( : ),pointer  particle_set,
TYPE(cp_para_env_type),pointer  para_env,
TYPE(gle_type),pointer  gle,
TYPE(section_vals_type),pointer  gle_section,
TYPE(global_constraint_type),pointer  gci,
LOGICAL,intent(in)  save_mem,
TYPE(cp_error_type),intent(inout)  error 
)
Author:

Definition at line 178 of file gle_system_dynamics.f90.

References error, gle_cholesky_stab(), gle_matrix_exp(), gle_to_particle_mapping(), init_gle_variables(), particle_set, and restart_gle().

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subroutine,public gle_system_dynamics::restart_gle ( TYPE(gle_type),pointer  gle,
TYPE(section_vals_type),pointer  gle_section,
LOGICAL,intent(in)  save_mem,
LOGICAL,intent(out)  restart,
TYPE(cp_error_type),intent(inout)  error 
)

Definition at line 397 of file gle_system_dynamics.f90.

References input_section_types::section_vals_get(), and termination::stop_program().

Referenced by initialize_gle_part().

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Variable Documentation

CHARACTER(len=*),parameter,private gle_system_dynamics::moduleN = 'gle_system_dynamics'

Definition at line 57 of file gle_system_dynamics.f90.

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