22#include "./base/base_uses.f90"
34 INTEGER :: degrees_of_freedom = 0
35 REAL(KIND=
dp) :: nkt = 0.0_dp
36 REAL(KIND=
dp) :: chi = 0.0_dp
37 REAL(KIND=
dp) :: mass = 0.0_dp
38 REAL(KIND=
dp) :: region_kin_energy = 0.0_dp
39 END TYPE al_thermo_type
43 INTEGER :: region = 0, glob_num_al = 0, loc_num_al = 0
44 REAL(kind=
dp) :: tau_nh = 0.0_dp, tau_langevin = 0.0_dp, dt_fact = 0.0_dp
45 REAL(kind=
dp) :: dt = 0.0_dp
46 TYPE(al_thermo_type),
POINTER :: nvt(:) => null()
51 CHARACTER(len=*),
PARAMETER,
PRIVATE :: modulen =
'al_system_types'
89 REAL(kind=
dp),
ALLOCATABLE,
DIMENSION(:, :, :) :: seed
91 cpassert(
ASSOCIATED(al))
92 cpassert(.NOT.
ASSOCIATED(al%nvt))
94 ALLOCATE (al%nvt(al%loc_num_al))
95 DO i = 1, al%loc_num_al
96 al%nvt(i)%chi = 0.0_dp
99 ALLOCATE (seed(3, 2, al%glob_num_al))
111 IF (
ASSOCIATED(al))
THEN
112 CALL al_thermo_dealloc(al%nvt)
124 SUBROUTINE al_thermo_dealloc(nvt)
125 TYPE(al_thermo_type),
DIMENSION(:),
POINTER :: nvt
127 IF (
ASSOCIATED(nvt))
THEN
130 END SUBROUTINE al_thermo_dealloc
Type for the canonical sampling through velocity rescaling.
subroutine, public al_dealloc(al)
Deallocate type for AD_LANGEVIN thermostat.
subroutine, public al_thermo_create(al)
Initialize NVT type for AD_LANGEVIN thermostat.
subroutine, public al_init(al, simpar, section)
Initialize type for Adaptive Langevin (AD_LANGEVIN)
collects all references to literature in CP2K as new algorithms / method are included from literature...
integer, save, public jones2011
Lumps all possible extended system variables into one type for easy access and passing.
subroutine, public release_map_info_type(map_info)
release the map_info type
subroutine, public create_map_info_type(map_info)
create the map_info type
Defines the basic variable types.
integer, parameter, public dp
Type for storing MD parameters.
Simulation parameter type for molecular dynamics.