CP2K 2.4 (Revision 12889)
Functions | Variables

constraint_4x6 Namespace Reference

Functions

subroutine, public shake_4x6_int (molecule, particle_set, pos, vel, dt, ishake, max_sigma, error)
 Intramolecular shake_4x6.
subroutine, public shake_roll_4x6_int (molecule, particle_set, pos, vel, r_shake, dt, ishake, max_sigma, error)
 Intramolecular shake_4x6_roll.
subroutine, public rattle_4x6_int (molecule, particle_set, vel, dt, error)
 Intramolecular rattle_4x6.
subroutine, public rattle_roll_4x6_int (molecule, particle_set, vel, r_rattle, dt, veps, error)
 Intramolecular rattle_4x6_roll.
subroutine, public shake_4x6_ext (gci, particle_set, pos, vel, dt, ishake, max_sigma, error)
 Intramolecular shake_4x6.
subroutine, public shake_roll_4x6_ext (gci, particle_set, pos, vel, r_shake, dt, ishake, max_sigma, error)
 Intramolecular shake_4x6_roll.
subroutine, public rattle_4x6_ext (gci, particle_set, vel, dt, error)
 Intramolecular rattle_4x6.
subroutine, public rattle_roll_4x6_ext (gci, particle_set, vel, r_rattle, dt, veps, error)
 Intramolecular rattle_4x6_roll.
subroutine shake_4x6_low (fixd_list, g4x6_list, lg4x6, ng4x6, first_atom, particle_set, pos, vel, dt, ishake, max_sigma, error)
subroutine shake_roll_4x6_low (fixd_list, g4x6_list, lg4x6, ng4x6, first_atom, particle_set, pos, vel, r_shake, dt, ishake, max_sigma, error)
subroutine rattle_4x6_low (fixd_list, g4x6_list, lg4x6, first_atom, particle_set, vel, dt, error)
subroutine rattle_roll_4x6_low (fixd_list, g4x6_list, lg4x6, first_atom, particle_set, vel, r_rattle, dt, veps, error)

Variables

CHARACTER(len=*), parameter,
private 		moduleN = 'constraint_4x6'

Detailed Description

History
none

Function Documentation

subroutine,public constraint_4x6::rattle_4x6_ext ( TYPE(global_constraint_type),pointer  gci,
TYPE(particle_type),dimension( : ),pointer  particle_set,
REAL(KIND=dp),dimension( :, : ),intent(inout)  vel,
REAL(kind=dp),intent(in)  dt,
TYPE(cp_error_type),intent(inout)  error 
)

Intramolecular rattle_4x6.

History
none

Definition at line 260 of file constraint_4x6.f90.

References rattle_4x6_low().

Referenced by constraint::rattle_control().

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subroutine,public constraint_4x6::rattle_4x6_int ( TYPE(molecule_type),pointer  molecule,
TYPE(particle_type),dimension( : ),pointer  particle_set,
REAL(KIND=dp),dimension( :, : ),intent(inout)  vel,
REAL(kind=dp),intent(in)  dt,
TYPE(cp_error_type),intent(inout)  error 
)

Intramolecular rattle_4x6.

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none

Definition at line 123 of file constraint_4x6.f90.

References molecule_types_new::get_molecule(), and rattle_4x6_low().

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subroutine constraint_4x6::rattle_4x6_low ( TYPE(fixd_constraint_type),dimension(:),pointer  fixd_list,
TYPE(g4x6_constraint_type),dimension( : ),pointer  g4x6_list,
TYPE(local_g4x6_constraint_type),dimension( : ),pointer  lg4x6,
INTEGER,intent(in)  first_atom,
TYPE(particle_type),dimension( : ),pointer  particle_set,
REAL(KIND=dp),dimension( :, : ),intent(inout)  vel,
REAL(kind=dp),intent(in)  dt,
TYPE(cp_error_type),intent(inout)  error 
) [private]
History
none

Definition at line 866 of file constraint_4x6.f90.

References constraint_fxd::check_fixed_atom_cns_g4x6(), error, particle_set, and linear_systems::solve_system().

Referenced by rattle_4x6_ext(), and rattle_4x6_int().

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subroutine,public constraint_4x6::rattle_roll_4x6_ext ( TYPE(global_constraint_type),pointer  gci,
TYPE(particle_type),dimension( : ),pointer  particle_set,
REAL(KIND=dp),dimension( :, : ),intent(inout)  vel,
REAL(KIND=dp),dimension(:, :),intent(in)  r_rattle,
REAL(kind=dp),intent(in)  dt,
REAL(KIND=dp),dimension(:, :),intent(in)  veps,
TYPE(cp_error_type),intent(inout)  error 
)

Intramolecular rattle_4x6_roll.

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Definition at line 291 of file constraint_4x6.f90.

References rattle_roll_4x6_low().

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subroutine,public constraint_4x6::rattle_roll_4x6_int ( TYPE(molecule_type),pointer  molecule,
TYPE(particle_type),dimension( : ),pointer  particle_set,
REAL(KIND=dp),dimension( :, : ),intent(inout)  vel,
REAL(KIND=dp),dimension(:, :),intent(in)  r_rattle,
REAL(kind=dp),intent(in)  dt,
REAL(KIND=dp),dimension(:, :),intent(in)  veps,
TYPE(cp_error_type),intent(inout)  error 
)

Intramolecular rattle_4x6_roll.

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Definition at line 154 of file constraint_4x6.f90.

References molecule_types_new::get_molecule(), and rattle_roll_4x6_low().

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subroutine constraint_4x6::rattle_roll_4x6_low ( TYPE(fixd_constraint_type),dimension(:),pointer  fixd_list,
TYPE(g4x6_constraint_type),dimension( : ),pointer  g4x6_list,
TYPE(local_g4x6_constraint_type),dimension( : ),pointer  lg4x6,
INTEGER,intent(in)  first_atom,
TYPE(particle_type),dimension( : ),pointer  particle_set,
REAL(KIND=dp),dimension( :, : ),intent(inout)  vel,
REAL(KIND=dp),dimension(:, :),intent(in)  r_rattle,
REAL(kind=dp),intent(in)  dt,
REAL(KIND=dp),dimension(:, :),intent(in)  veps,
TYPE(cp_error_type),intent(inout)  error 
) [private]
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Definition at line 1012 of file constraint_4x6.f90.

References constraint_fxd::check_fixed_atom_cns_g4x6(), error, particle_set, and linear_systems::solve_system().

Referenced by rattle_roll_4x6_ext(), and rattle_roll_4x6_int().

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subroutine,public constraint_4x6::shake_4x6_ext ( TYPE(global_constraint_type),pointer  gci,
TYPE(particle_type),dimension( : ),pointer  particle_set,
REAL(KIND=dp),dimension( :, : ),intent(inout)  pos,
REAL(KIND=dp),dimension( :, : ),intent(inout)  vel,
REAL(kind=dp),intent(in)  dt,
INTEGER,intent(in)  ishake,
REAL(KIND=dp),intent(inout)  max_sigma,
TYPE(cp_error_type),intent(inout)  error 
)

Intramolecular shake_4x6.

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Definition at line 189 of file constraint_4x6.f90.

References error, and shake_4x6_low().

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subroutine,public constraint_4x6::shake_4x6_int ( TYPE(molecule_type),pointer  molecule,
TYPE(particle_type),dimension( : ),pointer  particle_set,
REAL(KIND=dp),dimension( :, : ),intent(inout)  pos,
REAL(KIND=dp),dimension( :, : ),intent(inout)  vel,
REAL(kind=dp),intent(in)  dt,
INTEGER,intent(in)  ishake,
REAL(KIND=dp),intent(inout)  max_sigma,
TYPE(cp_error_type),intent(inout)  error 
)

Intramolecular shake_4x6.

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Definition at line 52 of file constraint_4x6.f90.

References error, molecule_types_new::get_molecule(), and shake_4x6_low().

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subroutine constraint_4x6::shake_4x6_low ( TYPE(fixd_constraint_type),dimension(:),pointer  fixd_list,
TYPE(g4x6_constraint_type),dimension( : ),pointer  g4x6_list,
TYPE(local_g4x6_constraint_type),dimension( : ),pointer  lg4x6,
INTEGER,intent(in)  ng4x6,
INTEGER,intent(in)  first_atom,
TYPE(particle_type),dimension( : ),pointer  particle_set,
REAL(KIND=dp),dimension( :, : ),intent(inout)  pos,
REAL(KIND=dp),dimension( :, : ),intent(inout)  vel,
REAL(kind=dp),intent(in)  dt,
INTEGER,intent(in)  ishake,
REAL(KIND=dp),intent(inout)  max_sigma,
TYPE(cp_error_type),intent(inout)  error 
) [private]
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Definition at line 325 of file constraint_4x6.f90.

References constraint_fxd::check_fixed_atom_cns_g4x6(), error, particle_set, and linear_systems::solve_system().

Referenced by shake_4x6_ext(), and shake_4x6_int().

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subroutine,public constraint_4x6::shake_roll_4x6_ext ( TYPE(global_constraint_type),pointer  gci,
TYPE(particle_type),dimension( : ),pointer  particle_set,
REAL(KIND=dp),dimension( :, : ),intent(inout)  pos,
REAL(KIND=dp),dimension( :, : ),intent(inout)  vel,
REAL(KIND=dp),dimension(:, :),intent(in)  r_shake,
REAL(kind=dp),intent(in)  dt,
INTEGER,intent(in)  ishake,
REAL(KIND=dp),intent(inout)  max_sigma,
TYPE(cp_error_type),intent(inout)  error 
)

Intramolecular shake_4x6_roll.

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Definition at line 223 of file constraint_4x6.f90.

References error, and shake_roll_4x6_low().

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subroutine,public constraint_4x6::shake_roll_4x6_int ( TYPE(molecule_type),pointer  molecule,
TYPE(particle_type),dimension( : ),pointer  particle_set,
REAL(KIND=dp),dimension( :, : ),intent(inout)  pos,
REAL(KIND=dp),dimension( :, : ),intent(inout)  vel,
REAL(KIND=dp),dimension(:, :),intent(in)  r_shake,
REAL(kind=dp),intent(in)  dt,
INTEGER,intent(in)  ishake,
REAL(KIND=dp),intent(inout)  max_sigma,
TYPE(cp_error_type),intent(inout)  error 
)

Intramolecular shake_4x6_roll.

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Definition at line 86 of file constraint_4x6.f90.

References error, molecule_types_new::get_molecule(), and shake_roll_4x6_low().

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subroutine constraint_4x6::shake_roll_4x6_low ( TYPE(fixd_constraint_type),dimension(:),pointer  fixd_list,
TYPE(g4x6_constraint_type),dimension( : ),pointer  g4x6_list,
TYPE(local_g4x6_constraint_type),dimension( : ),pointer  lg4x6,
INTEGER,intent(in)  ng4x6,
INTEGER,intent(in)  first_atom,
TYPE(particle_type),dimension( : ),pointer  particle_set,
REAL(KIND=dp),dimension( :, : ),intent(inout)  pos,
REAL(KIND=dp),dimension( :, : ),intent(inout)  vel,
REAL(KIND=dp),dimension(:, :),intent(in)  r_shake,
REAL(kind=dp),intent(in)  dt,
INTEGER,intent(in)  ishake,
REAL(KIND=dp),intent(inout)  max_sigma,
TYPE(cp_error_type),intent(inout)  error 
) [private]
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Definition at line 579 of file constraint_4x6.f90.

References constraint_fxd::check_fixed_atom_cns_g4x6(), error, particle_set, and linear_systems::solve_system().

Referenced by shake_roll_4x6_ext(), and shake_roll_4x6_int().

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Variable Documentation

CHARACTER(len=*),parameter,private constraint_4x6::moduleN = 'constraint_4x6'

Definition at line 43 of file constraint_4x6.f90.

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