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metadynamics_types::meta_env_type Type Reference

defines meta_env type More...

Data Fields

logical do_hills = .FALSE.
 
logical do_multiple_walkers = .FALSE.
 
logical extended_lagrange = .FALSE.
 
logical well_tempered = .FALSE.
 
logical langevin = .FALSE.
 
logical use_plumed = .FALSE.
 
character(len=default_path_length) plumed_input_file = ""
 
integer n_colvar = -1
 
real(kind=dp) ekin_s = 0.0_dp
 
real(kind=dp) epot_s = 0.0_dp
 
real(kind=dp) dt = 0.0_dp
 
real(kind=dp) avg_temp = 0.0_dp
 
real(kind=dp) epot_walls = 0.0_dp
 
logical tempcontrol = .FALSE.
 
logical restart = .FALSE.
 
real(kind=dp) temp_wanted = 0.0_dp
 
real(kind=dp) toll_temp = 0.0_dp
 
real(kind=dp) delta_t = 0.0_dp
 
real(kind=dp) invdt = 0.0_dp
 
real(kind=dp) wtgamma = 0.0_dp
 
real(kind=dp) wttemperature = 0.0_dp
 
integer n_steps = -1
 
real(kind=dp), pointer time => NULL()
 
type(hills_env_type), pointer hills_env => NULL()
 
type(metavar_type), dimension(:), pointer metavar => NULL()
 
type(multiple_walkers_type), pointer multiple_walkers => NULL()
 
type(mp_para_env_type), pointer para_env => NULL()
 
type(section_vals_type), pointer metadyn_section => NULL()
 
type(rng_stream_type), dimension(:), allocatable rng
 
integer tamcsteps = -1
 
real(kind=dp) zdt = 0.0_dp
 

Detailed Description

defines meta_env type

Definition at line 95 of file metadynamics_types.F.

Field Documentation

◆ do_hills

logical metadynamics_types::meta_env_type::do_hills = .FALSE.

Definition at line 96 of file metadynamics_types.F.

◆ do_multiple_walkers

logical metadynamics_types::meta_env_type::do_multiple_walkers = .FALSE.

Definition at line 96 of file metadynamics_types.F.

◆ extended_lagrange

logical metadynamics_types::meta_env_type::extended_lagrange = .FALSE.

Definition at line 97 of file metadynamics_types.F.

◆ well_tempered

logical metadynamics_types::meta_env_type::well_tempered = .FALSE.

Definition at line 98 of file metadynamics_types.F.

◆ langevin

logical metadynamics_types::meta_env_type::langevin = .FALSE.

Definition at line 99 of file metadynamics_types.F.

◆ use_plumed

logical metadynamics_types::meta_env_type::use_plumed = .FALSE.

Definition at line 100 of file metadynamics_types.F.

◆ plumed_input_file

character(len=default_path_length) metadynamics_types::meta_env_type::plumed_input_file = ""

Definition at line 101 of file metadynamics_types.F.

◆ n_colvar

integer metadynamics_types::meta_env_type::n_colvar = -1

Definition at line 102 of file metadynamics_types.F.

◆ ekin_s

real(kind=dp) metadynamics_types::meta_env_type::ekin_s = 0.0_dp

Definition at line 103 of file metadynamics_types.F.

◆ epot_s

real(kind=dp) metadynamics_types::meta_env_type::epot_s = 0.0_dp

Definition at line 103 of file metadynamics_types.F.

◆ dt

real(kind=dp) metadynamics_types::meta_env_type::dt = 0.0_dp

Definition at line 103 of file metadynamics_types.F.

◆ avg_temp

real(kind=dp) metadynamics_types::meta_env_type::avg_temp = 0.0_dp

Definition at line 103 of file metadynamics_types.F.

◆ epot_walls

real(kind=dp) metadynamics_types::meta_env_type::epot_walls = 0.0_dp

Definition at line 103 of file metadynamics_types.F.

◆ tempcontrol

logical metadynamics_types::meta_env_type::tempcontrol = .FALSE.

Definition at line 105 of file metadynamics_types.F.

◆ restart

logical metadynamics_types::meta_env_type::restart = .FALSE.

Definition at line 105 of file metadynamics_types.F.

◆ temp_wanted

real(kind=dp) metadynamics_types::meta_env_type::temp_wanted = 0.0_dp

Definition at line 106 of file metadynamics_types.F.

◆ toll_temp

real(kind=dp) metadynamics_types::meta_env_type::toll_temp = 0.0_dp

Definition at line 106 of file metadynamics_types.F.

◆ delta_t

real(kind=dp) metadynamics_types::meta_env_type::delta_t = 0.0_dp

Definition at line 107 of file metadynamics_types.F.

◆ invdt

real(kind=dp) metadynamics_types::meta_env_type::invdt = 0.0_dp

Definition at line 107 of file metadynamics_types.F.

◆ wtgamma

real(kind=dp) metadynamics_types::meta_env_type::wtgamma = 0.0_dp

Definition at line 107 of file metadynamics_types.F.

◆ wttemperature

real(kind=dp) metadynamics_types::meta_env_type::wttemperature = 0.0_dp

Definition at line 107 of file metadynamics_types.F.

◆ n_steps

integer metadynamics_types::meta_env_type::n_steps = -1

Definition at line 109 of file metadynamics_types.F.

◆ time

real(kind=dp), pointer metadynamics_types::meta_env_type::time => NULL()

Definition at line 113 of file metadynamics_types.F.

◆ hills_env

type(hills_env_type), pointer metadynamics_types::meta_env_type::hills_env => NULL()

Definition at line 114 of file metadynamics_types.F.

◆ metavar

type(metavar_type), dimension(:), pointer metadynamics_types::meta_env_type::metavar => NULL()

Definition at line 115 of file metadynamics_types.F.

◆ multiple_walkers

type(multiple_walkers_type), pointer metadynamics_types::meta_env_type::multiple_walkers => NULL()

Definition at line 116 of file metadynamics_types.F.

◆ para_env

type(mp_para_env_type), pointer metadynamics_types::meta_env_type::para_env => NULL()

Definition at line 117 of file metadynamics_types.F.

◆ metadyn_section

type(section_vals_type), pointer metadynamics_types::meta_env_type::metadyn_section => NULL()

Definition at line 118 of file metadynamics_types.F.

◆ rng

type(rng_stream_type), dimension(:), allocatable metadynamics_types::meta_env_type::rng

Definition at line 119 of file metadynamics_types.F.

◆ tamcsteps

integer metadynamics_types::meta_env_type::tamcsteps = -1

Definition at line 121 of file metadynamics_types.F.

◆ zdt

real(kind=dp) metadynamics_types::meta_env_type::zdt = 0.0_dp

Definition at line 122 of file metadynamics_types.F.

The documentation for this type was generated from the following file: