header_t Derived Type

type, public :: header_t


Contents

Variables

Source Code

header_t

Components

Type Visibility Attributes Name Initial
character(len=100), public :: atomic_label
real(kind=dp), public :: z
real(kind=dp), public :: zpseudo
character(len=100), public :: flavor
character(len=6), public :: relativity
logical, public :: polarized
character(len=3), public :: core_corrections
character(len=3), public :: meta_gga
type(assoc_list_t), public :: annotation

Source Code

type, public :: header_t
   ! This is the 'pseudo-atom-spec' section
   
        character(len=100)      :: atomic_label    !! generalized symbol
        real(kind=dp)           :: z  !! atomic number (might be non-integer)
        real(kind=dp)           :: zpseudo !! Z - ncore-electrons
        character(len=100)      :: flavor  !! pseudization method
        character(len=6)        :: relativity !! "no|scalar|dirac"
        logical                 :: polarized !! is spin-DFT?
        !
        character(len=3)        :: core_corrections !! are there NLCC's?
        character(len=3)        :: meta_gga         !! includes kinetic-energy-densities?
      !
      type(ps_annotation_t)   :: annotation
end type header_t