quantum-espresso/Modules/electrons_base.f90

!
! Copyright (C) 2002 FPMD group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!

!------------------------------------------------------------------------------!
  MODULE electrons_base
!------------------------------------------------------------------------------!

      USE kinds, ONLY: dbl
!
      IMPLICIT NONE
      SAVE

      INTEGER :: nbnd       = 0    !  total number of electronic states
      INTEGER :: nbndx      = 0    !  array dimension nbndx >= nbnd
      INTEGER :: nel(2)     = 0    !  number of electrons (up, down)
      INTEGER :: nelt       = 0    !  total number of electrons ( up + down )
      INTEGER :: nupdwn(2)  = 0    !  number of states with spin up (1) and down (2)
      INTEGER :: iupdwn(2)  = 0    !  first state with spin (1) and down (2)
      INTEGER :: nspin      = 0    !  nspin = number of spins (1=no spin, 2=LSDA)

      REAL(dbl), ALLOCATABLE :: f(:)   ! occupation numbers ( at gamma )
      REAL(dbl) :: qbac = 0.0d0        ! background neutralizing charge
      INTEGER, ALLOCATABLE :: fspin(:) ! spin of each state
!
!------------------------------------------------------------------------------!
  CONTAINS
!------------------------------------------------------------------------------!

    SUBROUTINE deallocate_elct()
      IF( ALLOCATED( f ) ) DEALLOCATE( f )
      IF( ALLOCATED( fspin ) ) DEALLOCATE( fspin )
      RETURN
    END SUBROUTINE


!------------------------------------------------------------------------------!
  END MODULE electrons_base
!------------------------------------------------------------------------------!



!------------------------------------------------------------------------------!
  MODULE electrons_nose
!------------------------------------------------------------------------------!

      USE kinds, ONLY: dbl
!
      IMPLICIT NONE
      SAVE

      REAL(dbl) :: fnosee   = 0.0d0   !  frequency of the thermostat ( in THz )
      REAL(dbl) :: qne      = 0.0d0   !  mass of teh termostat
      REAL(dbl) :: ekincw   = 0.0d0   !  kinetic energy to be kept constant
!

!------------------------------------------------------------------------------!
  END MODULE electrons_nose
!------------------------------------------------------------------------------!