energy.F90

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!! Copyright (C) 2002-2006 M. Marques, A. Castro, A. Rubio, G. Bertsch
!! Copyright (C) 2012 M. Oliveira
!!
!! This program is free software; you can redistribute it and/or modify
!! it under the terms of the GNU General Public License as published by
!! the Free Software Foundation; either version 2, or (at your option)
!! any later version.
!!
!! This program is distributed in the hope that it will be useful,
!! but WITHOUT ANY WARRANTY; without even the implied warranty of
!! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
!! GNU General Public License for more details.
!!
!! You should have received a copy of the GNU General Public License
!! along with this program; if not, write to the Free Software
!! Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA
!! 02110-1301, USA.
!!
 
#include "global.h"
 
module energy_oct_m
  use debug_oct_m
  use global_oct_m
 
  implicit none
 
  private
 
  public ::         &
    energy_t,       &
    energy_copy
 
  type energy_t
    ! Components are public by default
    ! Energies
    real(real64) :: total            = m_zero 
    real(real64) :: eigenvalues      = m_zero 
    real(real64) :: exchange         = m_zero
    real(real64) :: exchange_hf      = m_zero 
    real(real64) :: correlation      = m_zero
    real(real64) :: vdw              = m_zero
    real(real64) :: xc_j             = m_zero
    real(real64) :: intnvxc          = m_zero 
    real(real64) :: hartree          = m_zero 
    real(real64) :: int_ee_pcm       = m_zero 
    !                                         !! dot product of vectors of dimension n_tesserae
    real(real64) :: int_en_pcm       = m_zero 
    real(real64) :: int_ne_pcm       = m_zero 
    real(real64) :: int_nn_pcm       = m_zero 
    real(real64) :: int_e_ext_pcm    = m_zero 
    real(real64) :: int_n_ext_pcm    = m_zero 
    real(real64) :: pcm_corr         = m_zero 
    real(real64) :: kinetic          = m_zero 
    real(real64) :: extern           = m_zero 
    real(real64) :: extern_local     = m_zero 
    real(real64) :: extern_non_local = m_zero 
    real(real64) :: entropy          = m_zero
    real(real64) :: ts               = m_zero 
    real(real64) :: berry            = m_zero 
    real(real64) :: delta_xc         = m_zero 
    real(real64) :: dft_u            = m_zero 
    real(real64) :: int_dft_u        = m_zero 
    real(real64) :: intnvstatic      = m_zero 
    real(real64) :: photon_exchange  = m_zero
  end type energy_t
 
contains
 
  subroutine energy_copy(ein, eout)
    type(energy_t), intent(in)  :: ein
    type(energy_t), intent(out) :: eout
 
    push_sub(energy_copy)
 
    eout%total        = ein%total
    eout%eigenvalues  = ein%eigenvalues
    eout%exchange     = ein%exchange
    eout%exchange_hf  = ein%exchange_hf
    eout%correlation  = ein%correlation
    eout%vdw          = ein%vdw
    eout%xc_j         = ein%xc_j
    eout%intnvxc      = ein%intnvxc
    eout%hartree      = ein%hartree
    eout%int_ee_pcm   = ein%int_ee_pcm
    eout%int_en_pcm   = ein%int_en_pcm
    eout%int_nn_pcm   = ein%int_nn_pcm
    eout%int_ne_pcm   = ein%int_ne_pcm
    eout%int_e_ext_pcm   = ein%int_e_ext_pcm
    eout%int_n_ext_pcm   = ein%int_n_ext_pcm
    eout%pcm_corr     = ein%pcm_corr
    eout%kinetic      = ein%kinetic
    eout%extern       = ein%extern
    eout%extern_local = ein%extern_local
    eout%extern_non_local = ein%extern_non_local
    eout%entropy      = ein%entropy
    eout%ts           = ein%ts
    eout%berry        = ein%berry
    eout%delta_xc     = ein%delta_xc
    eout%dft_u        = ein%dft_u
    eout%int_dft_u    = ein%int_dft_u
    eout%intnvstatic  = ein%intnvstatic
    eout%photon_exchange  = ein%photon_exchange
 
    pop_sub(energy_copy)
  end subroutine energy_copy
 
end module energy_oct_m
 
!! Local Variables:
!! mode: f90
!! coding: utf-8
!! End: