kohn_sham.F90

Go to the documentation of this file.

!
! Copyright (c) 2018 Mitsuaki Kawamura
!
! Permission is hereby granted, free of charge, to any person obtaining a
! copy of this software and associated documentation files (the
! "Software"), to deal in the Software without restriction, including
! without limitation the rights to use, copy, modify, merge, publish,
! distribute, sublicense, and/or sell copies of the Software, and to
! permit persons to whom the Software is furnished to do so, subject to
! the following conditions:
! 
! The above copyright notice and this permission notice shall be included
! in all copies or substantial portions of the Software.
!
! THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS
! OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
! MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
! IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY
! CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT,
! TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE
! SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
!
module kohn_sham
  !
  implicit none
  !
  character(256),save :: &
  & calculation !< Calculation mode
  integer,save :: &
  & nbnd !< Number of bands
  real(8),save :: &
  & ef = 0.0d0 !< Fermi energy [Htr]
  real(8),allocatable,save :: &
  & eval(:,:) !< (nbnd,nk) Kohn-Sham eigenvalue (energy)  
  complex(8),allocatable,save :: &
  & evec(:,:,:) !< (g_wf%npw,nbnd,nk) Kohn-Sham eigenvector (orbital)
  !
end module kohn_sham