hessian_keywords_t Derived Type

type, public :: hessian_keywords_t

Hessian calculation keywords


Inherited by

type~~hessian_keywords_t~~InheritedByGraph type~hessian_keywords_t hessian_keywords_t type~driver_config_t driver_config_t type~driver_config_t->type~hessian_keywords_t hessian 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 :: displacement = DEFAULT_DISPLACEMENT

Finite difference displacement (Bohr)
real(kind=dp), public :: pressure = DEFAULT_PRESSURE

Pressure for thermochemistry (atm)
real(kind=dp), public :: temperature = DEFAULT_TEMPERATURE

Temperature for thermochemistry (K)

Source Code

   type :: hessian_keywords_t
      !! Hessian calculation keywords
      real(dp) :: displacement = DEFAULT_DISPLACEMENT  !! Finite difference displacement (Bohr)
      real(dp) :: temperature = DEFAULT_TEMPERATURE    !! Temperature for thermochemistry (K)
      real(dp) :: pressure = DEFAULT_PRESSURE          !! Pressure for thermochemistry (atm)
   end type hessian_keywords_t