aimd_keywords_t Derived Type

type, public :: aimd_keywords_t

Ab initio molecular dynamics keywords


Inherited by

type~~aimd_keywords_t~~InheritedByGraph type~aimd_keywords_t aimd_keywords_t type~driver_config_t driver_config_t type~driver_config_t->type~aimd_keywords_t aimd type~many_body_expansion_t many_body_expansion_t type~many_body_expansion_t->type~driver_config_t driver_config type~gmbe_context_t gmbe_context_t type~gmbe_context_t->type~many_body_expansion_t type~mbe_context_t mbe_context_t type~mbe_context_t->type~many_body_expansion_t

Components

Type Visibility Attributes Name Initial
real(kind=dp), public :: dt = DEFAULT_AIMD_DT

Timestep (femtoseconds)
real(kind=dp), public :: initial_temperature = DEFAULT_AIMD_TEMPERATURE

Initial temperature for velocity init (K)
integer, public :: nsteps = DEFAULT_AIMD_NSTEPS

Number of MD steps (0 = no AIMD)
integer, public :: output_frequency = DEFAULT_AIMD_OUTPUT_FREQ

Write output every N steps

Source Code

   type :: aimd_keywords_t
      !! Ab initio molecular dynamics keywords
      real(dp) :: dt = DEFAULT_AIMD_DT                       !! Timestep (femtoseconds)
      integer :: nsteps = DEFAULT_AIMD_NSTEPS                !! Number of MD steps (0 = no AIMD)
      real(dp) :: initial_temperature = DEFAULT_AIMD_TEMPERATURE  !! Initial temperature for velocity init (K)
      integer :: output_frequency = DEFAULT_AIMD_OUTPUT_FREQ  !! Write output every N steps
   end type aimd_keywords_t