[gentoo-commits] proj/sci:master commit in: patches/

[Horea Christian]

commit:     5059dd1c79e30fdd1b4c0d24e4ef96775c0c16c1
Author:     Horea Christian <chr <AT> chymera <DOT> eu>
AuthorDate: Mon Sep 28 10:16:49 2020 +0000
Commit:     Horea Christian <horea.christ <AT> gmail <DOT> com>
CommitDate: Mon Sep 28 10:16:49 2020 +0000
URL:        https://gitweb.gentoo.org/proj/sci.git/commit/?id=5059dd1c

patches: removed patch for deprecated package

Package-Manager: Portage-3.0.8, Repoman-3.0.1
Signed-off-by: Horea Christian <chr <AT> chymera.eu>

 patches/bigdft-abi-1.0.4-0005.patch | 5317 -----------------------------------
 1 file changed, 5317 deletions(-)

diff --git a/patches/bigdft-abi-1.0.4-0005.patch b/patches/bigdft-abi-1.0.4-0005.patch
deleted file mode 100644
index ae59b7ba1..000000000
--- a/patches/bigdft-abi-1.0.4-0005.patch
+++ /dev/null
@@ -1,5317 +0,0 @@
-diff -urN bigdft-abi-1.0.4.old/configure.ac bigdft-abi-1.0.4.new/configure.ac
---- bigdft-abi-1.0.4.old/configure.ac	2012-07-09 16:43:33.000000000 +0200
-+++ bigdft-abi-1.0.4.new/configure.ac	2013-06-11 16:51:00.000000000 +0200
-@@ -806,8 +806,8 @@
-     
-     dnl Test the given implementation of libabinit.
-     AC_CHECK_LIB(abinit, symbrav, withlibabinit=yes, withlibabinit=no)
--    AC_CHECK_FILE($ac_libabinit_dir/include/ab6_moldyn.$ax_fc_mod_ext, moldyn="yes", moldyn="no")
--    AC_CHECK_FILE($ac_libabinit_dir/include/ab6_symmetry.$ax_fc_mod_ext, sym="yes", sym="no")
-+    AC_CHECK_FILE($ac_libabinit_dir/include/ab7_moldyn.$ax_fc_mod_ext, moldyn="yes", moldyn="no")
-+    AC_CHECK_FILE($ac_libabinit_dir/include/ab7_symmetry.$ax_fc_mod_ext, sym="yes", sym="no")
-     AC_CHECK_FILE($ac_libabinit_dir/include/libxc_functionals.$ax_fc_mod_ext, libxc="yes", libxc="no")
-     if test "$withlibabinit" = "yes" -a "$moldyn" = "yes" -a "$sym" = "yes" -a "$libxc" = "yes"; then
-       ac_use_libabinit="yes"
-diff -urN bigdft-abi-1.0.4.old/libABINIT/src/10_defs/defs_basis.F90 bigdft-abi-1.0.4.new/libABINIT/src/10_defs/defs_basis.F90
---- bigdft-abi-1.0.4.old/libABINIT/src/10_defs/defs_basis.F90	2012-07-09 16:43:33.000000000 +0200
-+++ bigdft-abi-1.0.4.new/libABINIT/src/10_defs/defs_basis.F90	2013-06-11 16:51:00.000000000 +0200
-@@ -211,18 +211,18 @@
-  integer, parameter :: abinit_comm_serial = -12345
- 
-  ! Error codes used by the bindings.
-- integer, parameter, public :: AB6_NO_ERROR                 =  0
-- integer, parameter, public :: AB6_ERROR_OBJ                =  1
-- integer, parameter, public :: AB6_ERROR_ARG                =  2
-- integer, parameter, public :: AB6_ERROR_INVARS_ATT         =  3
-- integer, parameter, public :: AB6_ERROR_INVARS_ID          =  4
-- integer, parameter, public :: AB6_ERROR_INVARS_SIZE        =  5
-- integer, parameter, public :: AB6_ERROR_SYM_NOT_PRIMITIVE  =  6
-- integer, parameter, public :: AB6_ERROR_SYM_BRAVAIS_XRED   =  7
-- integer, parameter, public :: AB6_ERROR_MIXING_ARG         =  8
-- integer, parameter, public :: AB6_ERROR_MIXING_CONVERGENCE =  9
-- integer, parameter, public :: AB6_ERROR_MIXING_INTERNAL    = 10
-- integer, parameter, public :: AB6_ERROR_MIXING_INC_NNSLOOP = 11
-+ integer, parameter, public :: AB7_NO_ERROR                 =  0
-+ integer, parameter, public :: AB7_ERROR_OBJ                =  1
-+ integer, parameter, public :: AB7_ERROR_ARG                =  2
-+ integer, parameter, public :: AB7_ERROR_INVARS_ATT         =  3
-+ integer, parameter, public :: AB7_ERROR_INVARS_ID          =  4
-+ integer, parameter, public :: AB7_ERROR_INVARS_SIZE        =  5
-+ integer, parameter, public :: AB7_ERROR_SYM_NOT_PRIMITIVE  =  6
-+ integer, parameter, public :: AB7_ERROR_SYM_BRAVAIS_XRED   =  7
-+ integer, parameter, public :: AB7_ERROR_MIXING_ARG         =  8
-+ integer, parameter, public :: AB7_ERROR_MIXING_CONVERGENCE =  9
-+ integer, parameter, public :: AB7_ERROR_MIXING_INTERNAL    = 10
-+ integer, parameter, public :: AB7_ERROR_MIXING_INC_NNSLOOP = 11
- 
- ! Values of optdriver corresponding to the different run-levels. 
-  integer, parameter, public :: RUNL_GSTATE     = 0
-diff -urN bigdft-abi-1.0.4.old/libABINIT/src/14_hidewrite/wrtout.F90 bigdft-abi-1.0.4.new/libABINIT/src/14_hidewrite/wrtout.F90
---- bigdft-abi-1.0.4.old/libABINIT/src/14_hidewrite/wrtout.F90	2012-07-09 16:43:33.000000000 +0200
-+++ bigdft-abi-1.0.4.new/libABINIT/src/14_hidewrite/wrtout.F90	2013-06-11 16:51:00.000000000 +0200
-@@ -62,7 +62,7 @@
- !!      ioniondist,irrzg,isfile,jellium,klocal,kpgio,kpgsph,kpgstr
- !!      kramerskronig,ks_ddiago,kxc_alda,kxc_eok,ladielmt,lattice,lavnl
- !!      leave_new,leave_test,linemin,listkk,lobpcgIIwf,lobpcgccIIwf,lobpcgccwf
--!!      lobpcgwf,loop3dte,loper3,lwf,m_ab6_invars_f90,m_abilasi,m_atom
-+!!      lobpcgwf,loop3dte,loper3,lwf,m_ab7_invars_f90,m_abilasi,m_atom
- !!      m_bands_sym,m_bs_defs,m_bz_mesh,m_coulombian,m_crystal,m_dyson_solver
- !!      m_ebands,m_errors,m_fft_mesh,m_fftw3,m_geometry,m_green,m_gsphere
- !!      m_gwdefs,m_hamiltonian,m_hidecudarec,m_initcuda,m_io_kss,m_io_screening
-diff -urN bigdft-abi-1.0.4.old/libABINIT/src/16_hideleave/leave_new.F90 bigdft-abi-1.0.4.new/libABINIT/src/16_hideleave/leave_new.F90
---- bigdft-abi-1.0.4.old/libABINIT/src/16_hideleave/leave_new.F90	2012-07-09 16:43:33.000000000 +0200
-+++ bigdft-abi-1.0.4.new/libABINIT/src/16_hideleave/leave_new.F90	2013-06-11 16:51:00.000000000 +0200
-@@ -54,7 +54,7 @@
- !!      inupper,invars0,invars1,invars1m,invars2,invars9,invcb,inwffil,inwffil3
- !!      ioarr,ioddb8_in,iofn1,iofn2,irrzg,isfile,jellium,klocal,kpgsph,kpgstr
- !!      kxc_alda,kxc_eok,ladielmt,lavnl,linemin,listkk,lobpcgIIwf,lobpcgccIIwf
--!!      loper3,lwf,m_ab6_invars_f90,m_errors,m_green,m_libxc_functionals
-+!!      loper3,lwf,m_ab7_invars_f90,m_errors,m_green,m_libxc_functionals
- !!      m_matlu,m_matrix,m_oper,m_paw_dmft,m_special_funcs,m_wffile
- !!      mat_mlms2jmj,mat_slm2ylm,matcginv,matcginv_dpc,mati3inv,matrginv
- !!      matrixelmt_g,mean_fftr,meanvalue_g,memana,metcon,metric,metstr,mka2f
-diff -urN bigdft-abi-1.0.4.old/libABINIT/src/18_timing/timab.F90 bigdft-abi-1.0.4.new/libABINIT/src/18_timing/timab.F90
---- bigdft-abi-1.0.4.old/libABINIT/src/18_timing/timab.F90	2012-07-09 16:43:33.000000000 +0200
-+++ bigdft-abi-1.0.4.new/libABINIT/src/18_timing/timab.F90	2013-06-11 16:51:00.000000000 +0200
-@@ -50,7 +50,7 @@
- !!      getgsc,getngrec,gran_potrec,green_kernel,gstate,gstateimg,hartre
- !!      hartre1,initylmg,inkpts,invars2,inwffil,inwffil3,kpgio,kpgsph,ladielmt
- !!      lavnl,leave_test,lobpcgIIwf,lobpcgccIIwf,lobpcgccwf,lobpcgwf,loop3dte
--!!      loper3,m_ab6_invars_f90,m_hidecudarec,m_screening,matrixelmt_g
-+!!      loper3,m_ab7_invars_f90,m_hidecudarec,m_screening,matrixelmt_g
- !!      mean_fftr,meanvalue_g,mkcore,mkffnl,mklocl_realspace,mklocl_recipspace
- !!      mkresi,mkrho,mkrho3,mkvxc3,mkvxcstr3,newkpt,newocc,newrho,newvtr
- !!      newvtr3,nhatgrid,nlenergyrec,nonlinear,nonlop,nstdy3,nstwf3,odamix
-diff -urN bigdft-abi-1.0.4.old/libABINIT/src/32_util/mati3inv.F90 bigdft-abi-1.0.4.new/libABINIT/src/32_util/mati3inv.F90
---- bigdft-abi-1.0.4.old/libABINIT/src/32_util/mati3inv.F90	2012-07-09 16:43:33.000000000 +0200
-+++ bigdft-abi-1.0.4.new/libABINIT/src/32_util/mati3inv.F90	2013-06-11 16:51:00.000000000 +0200
-@@ -32,7 +32,7 @@
- !! TODO
- !!
- !! PARENTS
--!!      ab6_symmetry_f90,debug_tools,get_full_kgrid,getkgrid,ingeo,invars2m
-+!!      ab7_symmetry_f90,debug_tools,get_full_kgrid,getkgrid,ingeo,invars2m
- !!      m_bands_sym,m_crystal,m_fft_mesh,m_io_kss,nstdy3,optic,outscfcv,rdddb9
- !!      read_gkk,setsym,strainsym,symdij,symdyma,wfconv
- !!
-diff -urN bigdft-abi-1.0.4.old/libABINIT/src/42_geometry/chkprimit.F90 bigdft-abi-1.0.4.new/libABINIT/src/42_geometry/chkprimit.F90
---- bigdft-abi-1.0.4.old/libABINIT/src/42_geometry/chkprimit.F90	2012-07-09 16:43:33.000000000 +0200
-+++ bigdft-abi-1.0.4.new/libABINIT/src/42_geometry/chkprimit.F90	2013-06-11 16:51:00.000000000 +0200
-@@ -32,7 +32,7 @@
- !
- !!
- !! PARENTS
--!!      ingeo,ab6_symmetry_f90
-+!!      ingeo,ab7_symmetry_f90
- !!
- !! CHILDREN
- !!      leave_new,wrtout
-diff -urN bigdft-abi-1.0.4.old/libABINIT/src/42_geometry/m_ab6_symmetry.F90 bigdft-abi-1.0.4.new/libABINIT/src/42_geometry/m_ab6_symmetry.F90
---- bigdft-abi-1.0.4.old/libABINIT/src/42_geometry/m_ab6_symmetry.F90	2012-07-09 16:43:33.000000000 +0200
-+++ bigdft-abi-1.0.4.new/libABINIT/src/42_geometry/m_ab6_symmetry.F90	1970-01-01 01:00:00.000000000 +0100
-@@ -1,1088 +0,0 @@
--!* * Fortran90 source file *
--!*
--!* Copyright (c) 2008-2010 ABINIT Group (Damien Caliste)
--!* All rights reserved.
--!*
--!* This file is part of the ABINIT software package. For license information,
--!* please see the COPYING file in the top-level directory of the ABINIT source
--!* distribution.
--!*
--!*
--
--module m_ab6_symmetry
--
--  use defs_basis
--
--  implicit none
--
--  private
--
--  integer, parameter, public :: AB6_MAX_SYMMETRIES = 384
--
--  type, public :: symmetry_type
--     ! The input characteristics
--     real(dp) :: tolsym
--     real(dp) :: rprimd(3,3), gprimd(3,3), rmet(3,3)
--     integer :: nAtoms
--     integer, pointer :: typeAt(:)
--     real(dp), pointer :: xRed(:,:)
--
--     logical :: withField
--     real(dp) :: field(3)
--
--     logical :: withJellium
--
--     integer :: withSpin
--     real(dp), pointer :: spinAt(:,:)
--
--     logical :: withSpinOrbit
--
--     integer :: vacuum(3)
--
--     ! The output characteristics
--     ! The bravais parameters
--     integer :: nBravSym
--     integer :: bravais(11), bravSym(3, 3, AB6_MAX_SYMMETRIES)
--     ! The symmetry matrices
--     logical  :: auto
--     integer  :: nSym
--     integer, pointer  :: sym(:,:,:)
--     real(dp), pointer :: transNon(:,:)
--     integer, pointer  :: symAfm(:)
--     ! Some additional information
--     integer          :: multiplicity
--     real(dp)         :: genAfm(3)
--     integer          :: spaceGroup, pointGroupMagn
--     integer, pointer :: indexingAtoms(:,:,:)
--  end type symmetry_type
--
--  ! We store here a list of symmetry objects to be able to
--  ! call several symmetry operations on different objects.
--  ! The simplest portable way to do it, is to create
--  ! a list of Fortran structure and to use the list index
--  ! as an identifier that can be given to the other languages.
--  type, private :: symmetry_list
--     integer                       :: id
--     type(symmetry_list),  pointer :: next
--     type(symmetry_type)           :: data
--  end type symmetry_list
--  type(symmetry_list), pointer :: my_symmetries
--  integer :: n_symmetries = 0
--
--  logical, private, parameter :: AB_DBG = .false.
--
--  public :: symmetry_new
--  public :: symmetry_free
--  public :: symmetry_set_tolerance
--  public :: symmetry_set_lattice
--  public :: symmetry_set_structure
--  public :: symmetry_set_collinear_spin
--  public :: symmetry_set_spin
--  public :: symmetry_set_spin_orbit
--  public :: symmetry_set_field
--  public :: symmetry_set_jellium
--  public :: symmetry_set_periodicity
--  public :: symmetry_set_n_sym
--
--  public :: symmetry_get_from_id
--  public :: symmetry_get_n_atoms
--  public :: symmetry_get_n_sym
--  public :: symmetry_get_multiplicity
--  public :: symmetry_get_bravais
--  public :: symmetry_get_matrices
--  public :: symmetry_get_matrices_p
--  public :: symmetry_get_group
--  public :: symmetry_get_equivalent_atom
--
--contains
--
--  subroutine new_item(token)
--
--
--!This section has been created automatically by the script Abilint (TD).
--!Do not modify the following lines by hand.
--!End of the abilint section
--
--    type(symmetry_list), pointer :: token
--
--    ! We allocate a new list token and prepend it.
--    if (AB_DBG) write(0,*) "AB symmetry: create a new token."
--
--    ! Init case, very first call.
--    if (n_symmetries == 0) then
--       nullify(my_symmetries)
--    end if
--
--    ! Normal treatment.
--    n_symmetries = n_symmetries + 1
--
--    allocate(token)
--    token%id = n_symmetries
--    call new_symmetry(token%data)
--    token%next => my_symmetries
--
--    my_symmetries => token
--    if (AB_DBG) write(0,*) "AB symmetry: creation OK with id ", token%id
--  end subroutine new_item
--
--  subroutine free_item(token)
--
--
--!This section has been created automatically by the script Abilint (TD).
--!Do not modify the following lines by hand.
--!End of the abilint section
--
--    type(symmetry_list), pointer :: token
--
--    type(symmetry_list), pointer :: tmp
--
--    if (.not. associated(token)) then
--       return
--    end if
--
--    call free_symmetry(token%data)
--
--    if (AB_DBG) write(0,*) "AB symmetry: free request on token ", token%id
--    ! We remove token from the list.
--    if (my_symmetries%id == token%id) then
--       my_symmetries => token%next
--    else
--       tmp => my_symmetries
--       do
--          if (.not.associated(tmp)) then
--             return
--          end if
--          if (associated(tmp%next) .and. tmp%next%id == token%id) then
--             exit
--          end if
--          tmp => tmp%next
--       end do
--       tmp%next => token%next
--    end if
--    deallocate(token)
--    if (AB_DBG) write(0,*) "AB symmetry: free done"
--  end subroutine free_item
--
--  subroutine get_item(token, id)
--
--
--    type(symmetry_list), pointer :: token
--    integer, intent(in) :: id
--
--    type(symmetry_list), pointer :: tmp
--
--    if (AB_DBG) write(0,*) "AB symmetry: request list element ", id
--    nullify(token)
--
--    tmp => my_symmetries
--    do
--       if (.not. associated(tmp)) then
--          exit
--       end if
--       if (tmp%id == id) then
--          token => tmp
--          return
--       end if
--       tmp => tmp%next
--    end do
--  end subroutine get_item
--
--  subroutine symmetry_get_from_id(sym, id, errno)
--
--    type(symmetry_type), pointer :: sym
--    integer, intent(in) :: id
--    integer, intent(out) :: errno
--
--    type(symmetry_list), pointer :: token
--
--    errno = AB6_NO_ERROR
--    call get_item(token, id)
--    if (associated(token)) then
--       sym => token%data
--       if (sym%nSym <= 0) then
--          ! We do the computation of the matrix part.
--          call compute_matrices(sym, errno)
--       end if
--    else
--       errno = AB6_ERROR_OBJ
--       nullify(sym)
--    end if
--  end subroutine symmetry_get_from_id
--
--  subroutine new_symmetry(sym)
--
--
--    type(symmetry_type), intent(out) :: sym
--
--    if (AB_DBG) write(0,*) "AB symmetry: create a new symmetry object."
--    nullify(sym%xRed)
--    nullify(sym%spinAt)
--    nullify(sym%typeAt)
--    sym%tolsym   = tol8
--    sym%auto     = .true.
--    sym%nSym     = 0
--    nullify(sym%sym)
--    nullify(sym%symAfm)
--    nullify(sym%transNon)
--    sym%nBravSym = -1
--    sym%withField   = .false.
--    sym%withJellium = .false.
--    sym%withSpin = 1
--    sym%withSpinOrbit = .false.
--    sym%multiplicity = -1
--    nullify(sym%indexingAtoms)
--    sym%vacuum = 0
--  end subroutine new_symmetry
--
--  subroutine free_symmetry(sym)
--
--
--    type(symmetry_type), intent(inout) :: sym
--
--    if (AB_DBG) write(0,*) "AB symmetry: free a symmetry."
--
--    if (associated(sym%xRed)) deallocate(sym%xRed)
--    if (associated(sym%spinAt)) deallocate(sym%spinAt)
--    if (associated(sym%typeAt)) deallocate(sym%typeAt)
--    if (associated(sym%indexingAtoms)) deallocate(sym%indexingAtoms)
--    if (associated(sym%sym)) deallocate(sym%sym)
--    if (associated(sym%symAfm)) deallocate(sym%symAfm)
--    if (associated(sym%transNon)) deallocate(sym%transNon)
--  end subroutine free_symmetry
--
--
--
--
--
--  subroutine symmetry_new(id)
--
--
--!This section has been created automatically by the script Abilint (TD).
--!Do not modify the following lines by hand.
--!End of the abilint section
--
--    integer, intent(out) :: id
--
--    type(symmetry_list), pointer :: token
--
--    if (AB_DBG) write(0,*) "AB symmetry: call new symmetry."
--    call new_item(token)
--    id = token%id
--  end subroutine symmetry_new
--
--  subroutine symmetry_free(id)
--
--
--!This section has been created automatically by the script Abilint (TD).
--!Do not modify the following lines by hand.
--!End of the abilint section
--
--    integer, intent(in) :: id
--
--    type(symmetry_list), pointer :: token
--
--    if (AB_DBG) write(0,*) "AB symmetry: call free symmetry."
--
--    call get_item(token, id)
--    if (associated(token)) call free_item(token)
--  end subroutine symmetry_free
--
--  subroutine symmetry_set_tolerance(id, tolsym, errno)
--
--
--!This section has been created automatically by the script Abilint (TD).
--!Do not modify the following lines by hand.
--!End of the abilint section
--
--    integer, intent(in) :: id
--    real(dp), intent(in) :: tolsym
--    integer, intent(out) :: errno
--
--    type(symmetry_list), pointer :: token
--
--    if (AB_DBG) write(0,*) "AB symmetry: call set tolerance."
--
--    errno = AB6_NO_ERROR
--    call get_item(token, id)
--    if (.not. associated(token)) then
--       errno = AB6_ERROR_OBJ
--       return
--    end if
--
--    token%data%tolsym = tolsym
--
--    ! We unset all the computed symmetries
--    token%data%nBravSym = -1
--    if (token%data%auto) then
--       token%data%nSym  = 0
--    end if
--  end subroutine symmetry_set_tolerance
--
--  subroutine symmetry_set_lattice(id, rprimd, errno)
--
--
--!This section has been created automatically by the script Abilint (TD).
--!Do not modify the following lines by hand.
--  use interfaces_42_geometry
--!End of the abilint section
--
--    integer, intent(in) :: id
--    real(dp), intent(in) :: rprimd(3,3)
--    integer, intent(out) :: errno
--
--    type(symmetry_list), pointer :: token
--    real(dp) :: ucvol
--    real(dp) :: gmet(3,3)
--
--    if (AB_DBG) write(0,*) "AB symmetry: call set lattice."
--    if (AB_DBG) write(0, "(A,3F12.6,A)") "  (", rprimd(:,1), ")"
--    if (AB_DBG) write(0, "(A,3F12.6,A)") "  (", rprimd(:,2), ")"
--    if (AB_DBG) write(0, "(A,3F12.6,A)") "  (", rprimd(:,3), ")"
--
--    errno = AB6_NO_ERROR
--    call get_item(token, id)
--    if (.not. associated(token)) then
--       errno = AB6_ERROR_OBJ
--       return
--    end if
--
--    token%data%rprimd = rprimd
--    call metric(gmet, token%data%gprimd, -1, token%data%rmet, rprimd, ucvol)
--
--    ! We unset all the computed symmetries
--    token%data%nBravSym = -1
--    if (token%data%auto) then
--       token%data%nSym  = 0
--    end if
--  end subroutine symmetry_set_lattice
--
--  subroutine symmetry_set_structure(id, nAtoms, typeAt, xRed, errno)
--
--
--!This section has been created automatically by the script Abilint (TD).
--!Do not modify the following lines by hand.
--!End of the abilint section
--
--    integer, intent(in) :: id
--    integer, intent(in) :: nAtoms
--    integer, intent(in) :: typeAt(nAtoms)
--    real(dp), intent(in) :: xRed(3,nAtoms)
--    integer, intent(out) :: errno
--
--    type(symmetry_list), pointer :: token
--    integer :: i
--
--    if (AB_DBG) write(0,*) "AB symmetry: call set structure."
--    if (AB_DBG) write(0, "(A,I3,A)") "  ", nAtoms, " atoms"
--    if (AB_DBG) then
--       do i = 1, nAtoms, 1
--          write(0, "(A,3F12.6,I3)") "  ", xRed(:, i), typeAt(i)
--       end do
--    end if
--
--    errno = AB6_NO_ERROR
--    call get_item(token, id)
--    if (.not. associated(token)) then
--       errno = AB6_ERROR_OBJ
--       return
--    end if
--
--    token%data%nAtoms =  nAtoms
--    allocate(token%data%typeAt(nAtoms))
--    token%data%typeAt = typeAt
--    allocate(token%data%xRed(3, nAtoms))
--    token%data%xRed   = xRed
--
--    ! We unset only the symmetries
--    if (token%data%auto) then
--       token%data%nSym = 0
--    end if
--    if (associated(token%data%indexingAtoms)) deallocate(token%data%indexingAtoms)
--  end subroutine symmetry_set_structure
--
--  subroutine symmetry_set_spin(id, nAtoms, spinAt, errno)
--
--
--!This section has been created automatically by the script Abilint (TD).
--!Do not modify the following lines by hand.
--!End of the abilint section
--
--    integer, intent(in) :: id
--    integer, intent(in) :: nAtoms
--    real(dp), intent(in) :: spinAt(3,nAtoms)
--    integer, intent(out) :: errno
--
--    type(symmetry_list), pointer :: token
--    integer :: i
--
--    if (AB_DBG) write(0,*) "AB symmetry: call set spin."
--    if (AB_DBG) then
--       do i = 1, nAtoms, 1
--          write(0, "(A,3F12.6)") "  ", spinAt(:, i)
--       end do
--    end if
--
--    errno = AB6_NO_ERROR
--    call get_item(token, id)
--    if (.not. associated(token)) then
--       errno = AB6_ERROR_OBJ
--       return
--    end if
--    if (token%data%nAtoms /= nAtoms) then
--       errno = AB6_ERROR_ARG
--       return
--    end if
--
--    token%data%withSpin = 4
--    allocate(token%data%spinAt(3, nAtoms))
--    token%data%spinAt = spinAt
--
--    ! We unset only the symmetries
--    if (token%data%auto) then
--       token%data%nSym  = 0
--    end if
--  end subroutine symmetry_set_spin
--
--  subroutine symmetry_set_collinear_spin(id, nAtoms, spinAt, errno)
--
--
--!This section has been created automatically by the script Abilint (TD).
--!Do not modify the following lines by hand.
--!End of the abilint section
--
--    integer, intent(in) :: id
--    integer, intent(in) :: nAtoms
--    integer, intent(in) :: spinAt(nAtoms)
--    integer, intent(out) :: errno
--
--    type(symmetry_list), pointer :: token
--    integer :: i
--
--    if (AB_DBG) write(0,*) "AB symmetry: call set collinear spin."
--    if (AB_DBG) then
--       do i = 1, nAtoms, 1
--          write(0, "(A,I3)") "  ", spinAt(i)
--       end do
--    end if
--
--    errno = AB6_NO_ERROR
--    call get_item(token, id)
--    if (.not. associated(token)) then
--       errno = AB6_ERROR_OBJ
--       return
--    end if
--    if (token%data%nAtoms /= nAtoms) then
--       errno = AB6_ERROR_ARG
--       return
--    end if
--
--    token%data%withSpin = 2
--    allocate(token%data%spinAt(1, nAtoms))
--    token%data%spinAt = real(reshape(spinAt, (/ 1, nAtoms /)), dp)
--
--    ! We unset only the symmetries
--    if (token%data%auto) then
--       token%data%nSym  = 0
--    end if
--  end subroutine symmetry_set_collinear_spin
--
--  subroutine symmetry_set_spin_orbit(id, withSpinOrbit, errno)
--
--
--!This section has been created automatically by the script Abilint (TD).
--!Do not modify the following lines by hand.
--!End of the abilint section
--
--    integer, intent(in) :: id
--    logical, intent(in) :: withSpinOrbit
--    integer, intent(out) :: errno
--
--    type(symmetry_list), pointer :: token
--
--    if (AB_DBG) write(0,*) "AB symmetry: call set spin orbit."
--
--    errno = AB6_NO_ERROR
--    call get_item(token, id)
--    if (.not. associated(token)) then
--       errno = AB6_ERROR_OBJ
--       return
--    end if
--
--    token%data%withSpinOrbit = withSpinOrbit
--
--    ! We unset only the symmetries
--    if (token%data%auto) then
--       token%data%nSym  = 0
--    end if
--  end subroutine symmetry_set_spin_orbit
--
--  subroutine symmetry_set_field(id, field, errno)
--
--
--!This section has been created automatically by the script Abilint (TD).
--!Do not modify the following lines by hand.
--!End of the abilint section
--
--    integer, intent(in) :: id
--    real(dp), intent(in) :: field(3)
--    integer, intent(out) :: errno
--
--    type(symmetry_list), pointer :: token
--
--    if (AB_DBG) write(0,*) "AB symmetry: call set field."
--
--    errno = AB6_NO_ERROR
--    call get_item(token, id)
--    if (.not. associated(token)) then
--       errno = AB6_ERROR_OBJ
--       return
--    end if
--
--    token%data%withField = .true.
--    token%data%field = field
--
--    ! We unset all the computed symmetries
--    token%data%nBravSym = -1
--    if (token%data%auto) then
--       token%data%nSym  = 0
--    end if
--  end subroutine symmetry_set_field
--
--  subroutine symmetry_set_jellium(id, jellium, errno)
--
--
--!This section has been created automatically by the script Abilint (TD).
--!Do not modify the following lines by hand.
--!End of the abilint section
--
--    integer, intent(in) :: id
--    logical, intent(in) :: jellium
--    integer, intent(out) :: errno
--
--    type(symmetry_list), pointer :: token
--
--    if (AB_DBG) write(0,*) "AB symmetry: call set jellium."
--
--    errno = AB6_NO_ERROR
--    call get_item(token, id)
--    if (.not. associated(token)) then
--       errno = AB6_ERROR_OBJ
--       return
--    end if
--
--    token%data%withJellium = jellium
--
--    ! We unset only the symmetries
--    if (token%data%auto) then
--       token%data%nSym  = 0
--    end if
--  end subroutine symmetry_set_jellium
--
--  subroutine symmetry_set_periodicity(id, periodic, errno)
--
--
--!This section has been created automatically by the script Abilint (TD).
--!Do not modify the following lines by hand.
--!End of the abilint section
--
--    integer, intent(in) :: id
--    logical, intent(in) :: periodic(3)
--    integer, intent(out) :: errno
--
--    type(symmetry_list), pointer :: token
--
--    if (AB_DBG) write(0,*) "AB symmetry: call set periodicity."
--    if (AB_DBG) write(0, "(A,3L1,A)") "  (", periodic, ")"
--
--    errno = AB6_NO_ERROR
--    call get_item(token, id)
--    if (.not. associated(token)) then
--       errno = AB6_ERROR_OBJ
--       return
--    end if
--
--    token%data%vacuum = 0
--    if (.not. periodic(1)) token%data%vacuum(1) = 1
--    if (.not. periodic(2)) token%data%vacuum(2) = 1
--    if (.not. periodic(3)) token%data%vacuum(3) = 1
--  end subroutine symmetry_set_periodicity
--
--
--
--
--
--  subroutine symmetry_get_n_atoms(id, nAtoms, errno)
--    !scalars
--
--!This section has been created automatically by the script Abilint (TD).
--!Do not modify the following lines by hand.
--!End of the abilint section
--
--    integer, intent(in) :: id
--    integer, intent(out) :: errno
--    integer, intent(out) :: nAtoms
--
--    type(symmetry_list), pointer :: token
--
--    if (AB_DBG) write(0,*) "AB symmetry: call get nAtoms."
--
--    errno = AB6_NO_ERROR
--    call get_item(token, id)
--    if (.not. associated(token)) then
--       errno = AB6_ERROR_OBJ
--       return
--    end if
--
--    nAtoms = token%data%nAtoms
--  end subroutine symmetry_get_n_atoms
--
--  subroutine compute_bravais(sym)
--
--
--!This section has been created automatically by the script Abilint (TD).
--!Do not modify the following lines by hand.
--  use interfaces_42_geometry
--!End of the abilint section
--
--    type(symmetry_type), intent(inout) :: sym
--
--    integer :: berryopt
--
--    ! We do the computation
--    if (sym%withField) then
--       berryopt = 4
--    else
--       berryopt = 0
--    end if
--    if (AB_DBG) write(0,*) "AB symmetry: call ABINIT symlatt."
--    call symlatt(sym%bravais, AB6_MAX_SYMMETRIES, &
--         & sym%nBravSym, sym%bravSym, sym%rprimd, sym%tolsym)
--    if (AB_DBG) write(0,*) "AB symmetry: call ABINIT OK."
--    if (AB_DBG) write(0, "(A,I3)") "  nSymBrav :", sym%nBravSym
--    if (AB_DBG) write(0, "(A,I3)") "  holohedry:", sym%bravais(1)
--    if (AB_DBG) write(0, "(A,I3)") "  center   :", sym%bravais(2)
--  end subroutine compute_bravais
--
--  subroutine symmetry_get_bravais(id, bravais, holohedry, center, &
--       & nBravSym, bravSym, errno)
--    !scalars
--
--!This section has been created automatically by the script Abilint (TD).
--!Do not modify the following lines by hand.
--!End of the abilint section
--
--    integer, intent(in) :: id
--    integer, intent(out) :: errno
--    integer, intent(out) :: nBravSym, holohedry, center
--    !arrays
--    integer, intent(out) :: bravais(3,3), bravSym(3, 3, AB6_MAX_SYMMETRIES)
--
--    type(symmetry_list), pointer :: token
--
--    if (AB_DBG) write(0,*) "AB symmetry: call get bravais."
--
--    errno = AB6_NO_ERROR
--    call get_item(token, id)
--    if (.not. associated(token)) then
--       errno = AB6_ERROR_OBJ
--       return
--    end if
--
--    if (token%data%nBravSym < 0) then
--       ! We do the computation
--       call compute_bravais(token%data)
--    end if
--    
--    holohedry = token%data%bravais(1)
--    center    = token%data%bravais(2)
--    bravais   = reshape(token%data%bravais(3:11), (/ 3,3 /))
--    nBravSym  = token%data%nBravSym
--    bravSym(:, :, 1:nBravSym) = token%data%bravSym(:, :, 1:nBravSym)
--  end subroutine symmetry_get_bravais
--
--  subroutine compute_matrices(sym, errno)
--
--
--!This section has been created automatically by the script Abilint (TD).
--!Do not modify the following lines by hand.
--  use interfaces_42_geometry
--!End of the abilint section
--
--    type(symmetry_type), intent(inout) :: sym
--    integer, intent(out) :: errno
--
--    integer :: berryopt, jellslab, noncol
--    integer :: use_inversion
--    real(dp), pointer :: spinAt_(:,:)
--    integer  :: sym_(3, 3, AB6_MAX_SYMMETRIES)
--    real(dp) :: transNon_(3, AB6_MAX_SYMMETRIES)
--    integer  :: symAfm_(AB6_MAX_SYMMETRIES)
--
--    errno = AB6_NO_ERROR
--
--    if (sym%nBravSym < 0) then
--       ! We do the computation of the Bravais part.
--       call compute_bravais(sym)
--    end if
--
--    if (sym%withField) then
--       berryopt = 4
--    else
--       berryopt = 0
--    end if
--    if (sym%withJellium) then
--       jellslab = 1
--    else
--       jellslab = 0
--    end if
--    if (sym%withSpin == 4) then
--       noncol = 1
--       spinAt_ => sym%spinAt
--    else if (sym%withSpin == 2) then
--       noncol = 0
--       spinAt_ => sym%spinAt
--    else
--       noncol = 0
--       allocate(spinAt_(3, sym%nAtoms))
--       spinAt_ = 0
--    end if
--    if (sym%withSpinOrbit) then
--       use_inversion = 0
--    else
--       use_inversion = 1
--    end if
--
--    if (sym%nsym == 0) then
--       if (AB_DBG) write(0,*) "AB symmetry: call ABINIT symfind."
--       call symfind(berryopt, sym%field, sym%gprimd, jellslab, AB6_MAX_SYMMETRIES, &
--            & sym%nAtoms, noncol, sym%nBravSym, sym%nSym, sym%bravSym, spinAt_, &
--            & symAfm_, sym_, transNon_, sym%tolsym, sym%typeAt, &
--            & use_inversion, sym%xRed)
--       if (AB_DBG) write(0,*) "AB symmetry: call ABINIT OK."
--       if (AB_DBG) write(0, "(A,I3)") "  nSym:", sym%nSym
--       if (associated(sym%sym)) deallocate(sym%sym)
--       if (associated(sym%symAfm)) deallocate(sym%symAfm)
--       if (associated(sym%transNon)) deallocate(sym%transNon)
--       allocate(sym%sym(3, 3, sym%nSym))
--       sym%sym(:,:,:) = sym_(:,:, 1:sym%nSym)
--       allocate(sym%symAfm(sym%nSym))
--       sym%symAfm(:) = symAfm_(1:sym%nSym)
--       allocate(sym%transNon(3, sym%nSym))
--       sym%transNon(:,:) = transNon_(:, 1:sym%nSym)
--    else if (sym%nsym < 0) then
--       sym%nsym = -sym%nsym
--       sym_(:,:, 1:sym%nSym) = sym%sym(:,:,:)
--       transNon_(:, 1:sym%nSym) = sym%transNon(:,:)
--       symAfm_(1:sym%nSym) = sym%symAfm(:)
--    end if
--
--    if (sym%withSpin == 1) then
--       deallocate(spinAt_)
--    end if
--    
--    if (AB_DBG) write(0,*) "AB symmetry: call ABINIT symanal."
--    call symanal(sym%bravais, 0, sym%genAfm, AB6_MAX_SYMMETRIES, sym%nSym, &
--         & sym%pointGroupMagn, sym%rprimd, sym%spaceGroup, symAfm_, &
--         & sym_, transNon_, sym%tolsym)
--    if (AB_DBG) write(0,*) "AB symmetry: call ABINIT OK."
--    sym%transNon(:,:) = transNon_(:, 1:sym%nSym)
--
--    if (sym%bravais(1) < 0) then
--       sym%multiplicity = 2
--    else
--       sym%multiplicity = 1
--    end if
--    if (AB_DBG) write(0, "(A,I3)") "  multi:", sym%multiplicity
--    if (AB_DBG) write(0, "(A,I3)") "  space:", sym%spaceGroup
--  end subroutine compute_matrices
--
--  subroutine symmetry_get_n_sym(id, nSym, errno)
--    !scalars
--
--!This section has been created automatically by the script Abilint (TD).
--!Do not modify the following lines by hand.
--!End of the abilint section
--
--    integer, intent(in) :: id
--    integer, intent(out) :: errno
--    integer, intent(out) :: nSym
--
--    type(symmetry_list), pointer :: token
--
--    if (AB_DBG) write(0,*) "AB symmetry: call get nSym."
--
--    errno = AB6_NO_ERROR
--    call get_item(token, id)
--    if (.not. associated(token)) then
--       errno = AB6_ERROR_OBJ
--       return
--    end if
--
--    if (token%data%nSym <= 0) then
--       ! We do the computation of the matrix part.
--       call compute_matrices(token%data, errno)
--    end if
--
--    nSym = token%data%nSym
--  end subroutine symmetry_get_n_sym
--
--  subroutine symmetry_set_n_sym(id, nSym, sym, transNon, symAfm, errno)
--    !scalars
--
--!This section has been created automatically by the script Abilint (TD).
--!Do not modify the following lines by hand.
--!End of the abilint section
--
--    integer, intent(in)  :: id
--    integer, intent(in)  :: nSym
--    integer, intent(in)  :: sym(3, 3, nSym)
--    real(dp), intent(in) :: transNon(3, nSym)
--    integer, intent(in)  :: symAfm(nSym)
--    integer, intent(out) :: errno
--
--    type(symmetry_list), pointer :: token
--
--    if (AB_DBG) write(0,*) "AB symmetry: call get nSym."
--
--    errno = AB6_NO_ERROR
--    call get_item(token, id)
--    if (.not. associated(token)) then
--       errno = AB6_ERROR_OBJ
--       return
--    end if
--
--    if (nSym <= 0) then
--       errno = AB6_ERROR_ARG
--       return
--    else
--       allocate(token%data%sym(3, 3, nSym))
--       token%data%sym(:,:,:) = sym(:,:,:)
--       allocate(token%data%symAfm(nSym))
--       token%data%symAfm(:) = symAfm(:)
--       allocate(token%data%transNon(3, nSym))
--       token%data%transNon(:,:) = transNon(:,:)
--
--       token%data%auto = .false.
--       token%data%nsym = -nSym
--    end if
--
--    ! We do the computation of the matrix part.
--    call compute_matrices(token%data, errno)
--  end subroutine symmetry_set_n_sym
--
--  subroutine symmetry_get_matrices(id, nSym, sym, transNon, symAfm, errno)
--
--
--!This section has been created automatically by the script Abilint (TD).
--!Do not modify the following lines by hand.
--!End of the abilint section
--
--    integer, intent(in) :: id
--    integer, intent(out) :: errno
--    integer, intent(out) :: nSym
--    integer, intent(out)  :: sym(3, 3, AB6_MAX_SYMMETRIES)
--    integer, intent(out)  :: symAfm(AB6_MAX_SYMMETRIES)
--    real(dp), intent(out) :: transNon(3, AB6_MAX_SYMMETRIES)
--
--    type(symmetry_list), pointer :: token
--
--    if (AB_DBG) write(0,*) "AB symmetry: call get matrices."
--
--    errno = AB6_NO_ERROR
--    call get_item(token, id)
--    if (.not. associated(token)) then
--       errno = AB6_ERROR_OBJ
--       return
--    end if
--
--    if (token%data%nSym <= 0) then
--       ! We do the computation of the matrix part.
--       call compute_matrices(token%data, errno)
--    end if
--
--    nSym                = token%data%nSym
--    sym(:, :, 1:nSym)   = token%data%sym(:, :,:)
--    symAfm(1:nSym)      = token%data%symAfm(:)
--    transNon(:, 1:nSym) = token%data%transNon(:,:)
--  end subroutine symmetry_get_matrices
--
--  subroutine symmetry_get_matrices_p(id, nSym, sym, transNon, symAfm, errno)
--
--
--!This section has been created automatically by the script Abilint (TD).
--!Do not modify the following lines by hand.
--!End of the abilint section
--
--    integer, intent(in) :: id
--    integer, intent(out) :: errno
--    integer, intent(out) :: nSym
--    integer, pointer  :: sym(:,:,:)
--    integer, pointer  :: symAfm(:)
--    real(dp), pointer :: transNon(:,:)
--
--    type(symmetry_list), pointer :: token
--
--    if (AB_DBG) write(0,*) "AB symmetry: call get matrices as pointers."
--
--    errno = AB6_NO_ERROR
--    call get_item(token, id)
--    if (.not. associated(token)) then
--       errno = AB6_ERROR_OBJ
--       return
--    end if
--
--    if (token%data%nSym <= 0) then
--       ! We do the computation of the matrix part.
--       call compute_matrices(token%data, errno)
--    end if
--
--    nSym     =  token%data%nSym
--    sym      => token%data%sym
--    symAfm   => token%data%symAfm
--    transNon => token%data%transNon
--  end subroutine symmetry_get_matrices_p
--
--  subroutine symmetry_get_multiplicity(id, multiplicity, errno)
--
--
--!This section has been created automatically by the script Abilint (TD).
--!Do not modify the following lines by hand.
--!End of the abilint section
--
--    integer, intent(in) :: id
--    integer, intent(out) :: multiplicity, errno
--
--    type(symmetry_list), pointer :: token
--
--    if (AB_DBG) write(0,*) "AB symmetry: call get multiplicity."
--
--    errno = AB6_NO_ERROR
--    call get_item(token, id)
--    if (.not. associated(token)) then
--       errno = AB6_ERROR_OBJ
--       return
--    end if
--
--    if (token%data%multiplicity < 0) then
--       ! We do the computation of the matrix part.
--       call compute_matrices(token%data, errno)
--    end if
--    multiplicity = token%data%multiplicity
--  end subroutine symmetry_get_multiplicity
--
--  subroutine symmetry_get_group(id, spaceGroup, spaceGroupId, &
--       & pointGroupMagn, genAfm, errno)
--
--
--!This section has been created automatically by the script Abilint (TD).
--!Do not modify the following lines by hand.
--  use interfaces_42_geometry
--!End of the abilint section
--
--    integer, intent(in)            :: id
--    integer, intent(out)           :: errno
--    real(dp), intent(out)          :: genAfm(3)
--    character(len=15), intent(out) :: spaceGroup
--    integer, intent(out)           :: spaceGroupId, pointGroupMagn
--
--    type(symmetry_list), pointer  :: token
--    integer :: sporder
--    character(len=1)  :: brvLattice
--    character(len=15) :: ptintsb,ptschsb,schsb,spgrp
--    character(len=35) :: intsbl
--
--    if (AB_DBG) write(0,*) "AB symmetry: call get group."
--
--    errno = AB6_NO_ERROR
--    call get_item(token, id)
--    if (.not. associated(token)) then
--       errno = AB6_ERROR_OBJ
--       return
--    end if
--
--    if (token%data%multiplicity < 0) then
--       ! We do the computation of the matrix part.
--       call compute_matrices(token%data, errno)
--    end if
--
--    if (token%data%multiplicity /= 1) then
--       errno = AB6_ERROR_SYM_NOT_PRIMITIVE
--       return
--    end if
--
--    call spgdata(brvLattice,spgrp,intsbl,ptintsb,ptschsb,&
--         &  schsb,1,token%data%spaceGroup,sporder,1)
--
--    write(spaceGroup, "(3A)") brvLattice, " ", trim(spgrp(1:13))
--    pointGroupMagn = token%data%pointGroupMagn
--    spaceGroupId   = token%data%spaceGroup
--    genAfm         = token%data%genAfm
--  end subroutine symmetry_get_group
--
--  subroutine compute_equivalent_atoms(sym)
--
--
--!This section has been created automatically by the script Abilint (TD).
--!Do not modify the following lines by hand.
--  use interfaces_32_util
--  use interfaces_42_geometry
--!End of the abilint section
--
--    type(symmetry_type), intent(inout) :: sym
--
--    integer, allocatable :: symrec(:,:,:)
--    integer :: isym
--
--    if (.not. associated(sym%indexingAtoms)) &
--         & allocate(sym%indexingAtoms(4, sym%nSym, sym%nAtoms))
--
--    !Get the symmetry matrices in terms of reciprocal basis
--    allocate(symrec(3, 3, sym%nSym))
--    do isym = 1, sym%nSym, 1
--       call mati3inv(sym%sym(:,:,isym), symrec(:,:,isym))
--    end do
--    
--    !Obtain a list of rotated atom labels:
--    call symatm(sym%indexingAtoms, sym%nAtoms, sym%nSym, symrec, &
--         & sym%transNon, sym%tolsym, sym%typeAt, sym%xRed)
--
--    deallocate(symrec)
--  end subroutine compute_equivalent_atoms
--
--  subroutine symmetry_get_equivalent_atom(id, equiv, iAtom, errno)
--
--
--!This section has been created automatically by the script Abilint (TD).
--!Do not modify the following lines by hand.
--!End of the abilint section
--
--    integer, intent(in)  :: id
--    integer, intent(in)  :: iAtom
--    integer, intent(out) :: equiv(4, AB6_MAX_SYMMETRIES)
--    integer, intent(out) :: errno
--
--    type(symmetry_list), pointer  :: token
--
--    if (AB_DBG) write(0,*) "AB symmetry: call get equivalent."
--
--    errno = AB6_NO_ERROR
--    call get_item(token, id)
--    if (.not. associated(token)) then
--       errno = AB6_ERROR_OBJ
--       return
--    end if
--
--    if (iAtom < 1 .or. iAtom > token%data%nAtoms) then
--       errno = AB6_ERROR_ARG
--       return
--    end if
--
--    if (.not. associated(token%data%indexingAtoms)) then
--       ! We do the computation of the matrix part.
--       call compute_equivalent_atoms(token%data)
--    end if
--
--    equiv(:, 1:token%data%nSym) = token%data%indexingAtoms(:,:,iAtom)
--  end subroutine symmetry_get_equivalent_atom
--
--end module m_ab6_symmetry
-diff -urN bigdft-abi-1.0.4.old/libABINIT/src/42_geometry/m_ab7_symmetry.F90 bigdft-abi-1.0.4.new/libABINIT/src/42_geometry/m_ab7_symmetry.F90
---- bigdft-abi-1.0.4.old/libABINIT/src/42_geometry/m_ab7_symmetry.F90	1970-01-01 01:00:00.000000000 +0100
-+++ bigdft-abi-1.0.4.new/libABINIT/src/42_geometry/m_ab7_symmetry.F90	2013-06-11 16:51:00.000000000 +0200
-@@ -0,0 +1,1088 @@
-+!* * Fortran90 source file *
-+!*
-+!* Copyright (c) 2008-2010 ABINIT Group (Damien Caliste)
-+!* All rights reserved.
-+!*
-+!* This file is part of the ABINIT software package. For license information,
-+!* please see the COPYING file in the top-level directory of the ABINIT source
-+!* distribution.
-+!*
-+!*
-+
-+module m_ab7_symmetry
-+
-+  use defs_basis
-+
-+  implicit none
-+
-+  private
-+
-+  integer, parameter, public :: AB7_MAX_SYMMETRIES = 384
-+
-+  type, public :: symmetry_type
-+     ! The input characteristics
-+     real(dp) :: tolsym
-+     real(dp) :: rprimd(3,3), gprimd(3,3), rmet(3,3)
-+     integer :: nAtoms
-+     integer, pointer :: typeAt(:)
-+     real(dp), pointer :: xRed(:,:)
-+
-+     logical :: withField
-+     real(dp) :: field(3)
-+
-+     logical :: withJellium
-+
-+     integer :: withSpin
-+     real(dp), pointer :: spinAt(:,:)
-+
-+     logical :: withSpinOrbit
-+
-+     integer :: vacuum(3)
-+
-+     ! The output characteristics
-+     ! The bravais parameters
-+     integer :: nBravSym
-+     integer :: bravais(11), bravSym(3, 3, AB7_MAX_SYMMETRIES)
-+     ! The symmetry matrices
-+     logical  :: auto
-+     integer  :: nSym
-+     integer, pointer  :: sym(:,:,:)
-+     real(dp), pointer :: transNon(:,:)
-+     integer, pointer  :: symAfm(:)
-+     ! Some additional information
-+     integer          :: multiplicity
-+     real(dp)         :: genAfm(3)
-+     integer          :: spaceGroup, pointGroupMagn
-+     integer, pointer :: indexingAtoms(:,:,:)
-+  end type symmetry_type
-+
-+  ! We store here a list of symmetry objects to be able to
-+  ! call several symmetry operations on different objects.
-+  ! The simplest portable way to do it, is to create
-+  ! a list of Fortran structure and to use the list index
-+  ! as an identifier that can be given to the other languages.
-+  type, private :: symmetry_list
-+     integer                       :: id
-+     type(symmetry_list),  pointer :: next
-+     type(symmetry_type)           :: data
-+  end type symmetry_list
-+  type(symmetry_list), pointer :: my_symmetries
-+  integer :: n_symmetries = 0
-+
-+  logical, private, parameter :: AB_DBG = .false.
-+
-+  public :: symmetry_new
-+  public :: symmetry_free
-+  public :: symmetry_set_tolerance
-+  public :: symmetry_set_lattice
-+  public :: symmetry_set_structure
-+  public :: symmetry_set_collinear_spin
-+  public :: symmetry_set_spin
-+  public :: symmetry_set_spin_orbit
-+  public :: symmetry_set_field
-+  public :: symmetry_set_jellium
-+  public :: symmetry_set_periodicity
-+  public :: symmetry_set_n_sym
-+
-+  public :: symmetry_get_from_id
-+  public :: symmetry_get_n_atoms
-+  public :: symmetry_get_n_sym
-+  public :: symmetry_get_multiplicity
-+  public :: symmetry_get_bravais
-+  public :: symmetry_get_matrices
-+  public :: symmetry_get_matrices_p
-+  public :: symmetry_get_group
-+  public :: symmetry_get_equivalent_atom
-+
-+contains
-+
-+  subroutine new_item(token)
-+
-+
-+!This section has been created automatically by the script Abilint (TD).
-+!Do not modify the following lines by hand.
-+!End of the abilint section
-+
-+    type(symmetry_list), pointer :: token
-+
-+    ! We allocate a new list token and prepend it.
-+    if (AB_DBG) write(0,*) "AB symmetry: create a new token."
-+
-+    ! Init case, very first call.
-+    if (n_symmetries == 0) then
-+       nullify(my_symmetries)
-+    end if
-+
-+    ! Normal treatment.
-+    n_symmetries = n_symmetries + 1
-+
-+    allocate(token)
-+    token%id = n_symmetries
-+    call new_symmetry(token%data)
-+    token%next => my_symmetries
-+
-+    my_symmetries => token
-+    if (AB_DBG) write(0,*) "AB symmetry: creation OK with id ", token%id
-+  end subroutine new_item
-+
-+  subroutine free_item(token)
-+
-+
-+!This section has been created automatically by the script Abilint (TD).
-+!Do not modify the following lines by hand.
-+!End of the abilint section
-+
-+    type(symmetry_list), pointer :: token
-+
-+    type(symmetry_list), pointer :: tmp
-+
-+    if (.not. associated(token)) then
-+       return
-+    end if
-+
-+    call free_symmetry(token%data)
-+
-+    if (AB_DBG) write(0,*) "AB symmetry: free request on token ", token%id
-+    ! We remove token from the list.
-+    if (my_symmetries%id == token%id) then
-+       my_symmetries => token%next
-+    else
-+       tmp => my_symmetries
-+       do
-+          if (.not.associated(tmp)) then
-+             return
-+          end if
-+          if (associated(tmp%next) .and. tmp%next%id == token%id) then
-+             exit
-+          end if
-+          tmp => tmp%next
-+       end do
-+       tmp%next => token%next
-+    end if
-+    deallocate(token)
-+    if (AB_DBG) write(0,*) "AB symmetry: free done"
-+  end subroutine free_item
-+
-+  subroutine get_item(token, id)
-+
-+
-+    type(symmetry_list), pointer :: token
-+    integer, intent(in) :: id
-+
-+    type(symmetry_list), pointer :: tmp
-+
-+    if (AB_DBG) write(0,*) "AB symmetry: request list element ", id
-+    nullify(token)
-+
-+    tmp => my_symmetries
-+    do
-+       if (.not. associated(tmp)) then
-+          exit
-+       end if
-+       if (tmp%id == id) then
-+          token => tmp
-+          return
-+       end if
-+       tmp => tmp%next
-+    end do
-+  end subroutine get_item
-+
-+  subroutine symmetry_get_from_id(sym, id, errno)
-+
-+    type(symmetry_type), pointer :: sym
-+    integer, intent(in) :: id
-+    integer, intent(out) :: errno
-+
-+    type(symmetry_list), pointer :: token
-+
-+    errno = AB7_NO_ERROR
-+    call get_item(token, id)
-+    if (associated(token)) then
-+       sym => token%data
-+       if (sym%nSym <= 0) then
-+          ! We do the computation of the matrix part.
-+          call compute_matrices(sym, errno)
-+       end if
-+    else
-+       errno = AB7_ERROR_OBJ
-+       nullify(sym)
-+    end if
-+  end subroutine symmetry_get_from_id
-+
-+  subroutine new_symmetry(sym)
-+
-+
-+    type(symmetry_type), intent(out) :: sym
-+
-+    if (AB_DBG) write(0,*) "AB symmetry: create a new symmetry object."
-+    nullify(sym%xRed)
-+    nullify(sym%spinAt)
-+    nullify(sym%typeAt)
-+    sym%tolsym   = tol8
-+    sym%auto     = .true.
-+    sym%nSym     = 0
-+    nullify(sym%sym)
-+    nullify(sym%symAfm)
-+    nullify(sym%transNon)
-+    sym%nBravSym = -1
-+    sym%withField   = .false.
-+    sym%withJellium = .false.
-+    sym%withSpin = 1
-+    sym%withSpinOrbit = .false.
-+    sym%multiplicity = -1
-+    nullify(sym%indexingAtoms)
-+    sym%vacuum = 0
-+  end subroutine new_symmetry
-+
-+  subroutine free_symmetry(sym)
-+
-+
-+    type(symmetry_type), intent(inout) :: sym
-+
-+    if (AB_DBG) write(0,*) "AB symmetry: free a symmetry."
-+
-+    if (associated(sym%xRed)) deallocate(sym%xRed)
-+    if (associated(sym%spinAt)) deallocate(sym%spinAt)
-+    if (associated(sym%typeAt)) deallocate(sym%typeAt)
-+    if (associated(sym%indexingAtoms)) deallocate(sym%indexingAtoms)
-+    if (associated(sym%sym)) deallocate(sym%sym)
-+    if (associated(sym%symAfm)) deallocate(sym%symAfm)
-+    if (associated(sym%transNon)) deallocate(sym%transNon)
-+  end subroutine free_symmetry
-+
-+
-+
-+
-+
-+  subroutine symmetry_new(id)
-+
-+
-+!This section has been created automatically by the script Abilint (TD).
-+!Do not modify the following lines by hand.
-+!End of the abilint section
-+
-+    integer, intent(out) :: id
-+
-+    type(symmetry_list), pointer :: token
-+
-+    if (AB_DBG) write(0,*) "AB symmetry: call new symmetry."
-+    call new_item(token)
-+    id = token%id
-+  end subroutine symmetry_new
-+
-+  subroutine symmetry_free(id)
-+
-+
-+!This section has been created automatically by the script Abilint (TD).
-+!Do not modify the following lines by hand.
-+!End of the abilint section
-+
-+    integer, intent(in) :: id
-+
-+    type(symmetry_list), pointer :: token
-+
-+    if (AB_DBG) write(0,*) "AB symmetry: call free symmetry."
-+
-+    call get_item(token, id)
-+    if (associated(token)) call free_item(token)
-+  end subroutine symmetry_free
-+
-+  subroutine symmetry_set_tolerance(id, tolsym, errno)
-+
-+
-+!This section has been created automatically by the script Abilint (TD).
-+!Do not modify the following lines by hand.
-+!End of the abilint section
-+
-+    integer, intent(in) :: id
-+    real(dp), intent(in) :: tolsym
-+    integer, intent(out) :: errno
-+
-+    type(symmetry_list), pointer :: token
-+
-+    if (AB_DBG) write(0,*) "AB symmetry: call set tolerance."
-+
-+    errno = AB7_NO_ERROR
-+    call get_item(token, id)
-+    if (.not. associated(token)) then
-+       errno = AB7_ERROR_OBJ
-+       return
-+    end if
-+
-+    token%data%tolsym = tolsym
-+
-+    ! We unset all the computed symmetries
-+    token%data%nBravSym = -1
-+    if (token%data%auto) then
-+       token%data%nSym  = 0
-+    end if
-+  end subroutine symmetry_set_tolerance
-+
-+  subroutine symmetry_set_lattice(id, rprimd, errno)
-+
-+
-+!This section has been created automatically by the script Abilint (TD).
-+!Do not modify the following lines by hand.
-+  use interfaces_42_geometry
-+!End of the abilint section
-+
-+    integer, intent(in) :: id
-+    real(dp), intent(in) :: rprimd(3,3)
-+    integer, intent(out) :: errno
-+
-+    type(symmetry_list), pointer :: token
-+    real(dp) :: ucvol
-+    real(dp) :: gmet(3,3)
-+
-+    if (AB_DBG) write(0,*) "AB symmetry: call set lattice."
-+    if (AB_DBG) write(0, "(A,3F12.6,A)") "  (", rprimd(:,1), ")"
-+    if (AB_DBG) write(0, "(A,3F12.6,A)") "  (", rprimd(:,2), ")"
-+    if (AB_DBG) write(0, "(A,3F12.6,A)") "  (", rprimd(:,3), ")"
-+
-+    errno = AB7_NO_ERROR
-+    call get_item(token, id)
-+    if (.not. associated(token)) then
-+       errno = AB7_ERROR_OBJ
-+       return
-+    end if
-+
-+    token%data%rprimd = rprimd
-+    call metric(gmet, token%data%gprimd, -1, token%data%rmet, rprimd, ucvol)
-+
-+    ! We unset all the computed symmetries
-+    token%data%nBravSym = -1
-+    if (token%data%auto) then
-+       token%data%nSym  = 0
-+    end if
-+  end subroutine symmetry_set_lattice
-+
-+  subroutine symmetry_set_structure(id, nAtoms, typeAt, xRed, errno)
-+
-+
-+!This section has been created automatically by the script Abilint (TD).
-+!Do not modify the following lines by hand.
-+!End of the abilint section
-+
-+    integer, intent(in) :: id
-+    integer, intent(in) :: nAtoms
-+    integer, intent(in) :: typeAt(nAtoms)
-+    real(dp), intent(in) :: xRed(3,nAtoms)
-+    integer, intent(out) :: errno
-+
-+    type(symmetry_list), pointer :: token
-+    integer :: i
-+
-+    if (AB_DBG) write(0,*) "AB symmetry: call set structure."
-+    if (AB_DBG) write(0, "(A,I3,A)") "  ", nAtoms, " atoms"
-+    if (AB_DBG) then
-+       do i = 1, nAtoms, 1
-+          write(0, "(A,3F12.6,I3)") "  ", xRed(:, i), typeAt(i)
-+       end do
-+    end if
-+
-+    errno = AB7_NO_ERROR
-+    call get_item(token, id)
-+    if (.not. associated(token)) then
-+       errno = AB7_ERROR_OBJ
-+       return
-+    end if
-+
-+    token%data%nAtoms =  nAtoms
-+    allocate(token%data%typeAt(nAtoms))
-+    token%data%typeAt = typeAt
-+    allocate(token%data%xRed(3, nAtoms))
-+    token%data%xRed   = xRed
-+
-+    ! We unset only the symmetries
-+    if (token%data%auto) then
-+       token%data%nSym = 0
-+    end if
-+    if (associated(token%data%indexingAtoms)) deallocate(token%data%indexingAtoms)
-+  end subroutine symmetry_set_structure
-+
-+  subroutine symmetry_set_spin(id, nAtoms, spinAt, errno)
-+
-+
-+!This section has been created automatically by the script Abilint (TD).
-+!Do not modify the following lines by hand.
-+!End of the abilint section
-+
-+    integer, intent(in) :: id
-+    integer, intent(in) :: nAtoms
-+    real(dp), intent(in) :: spinAt(3,nAtoms)
-+    integer, intent(out) :: errno
-+
-+    type(symmetry_list), pointer :: token
-+    integer :: i
-+
-+    if (AB_DBG) write(0,*) "AB symmetry: call set spin."
-+    if (AB_DBG) then
-+       do i = 1, nAtoms, 1
-+          write(0, "(A,3F12.6)") "  ", spinAt(:, i)
-+       end do
-+    end if
-+
-+    errno = AB7_NO_ERROR
-+    call get_item(token, id)
-+    if (.not. associated(token)) then
-+       errno = AB7_ERROR_OBJ
-+       return
-+    end if
-+    if (token%data%nAtoms /= nAtoms) then
-+       errno = AB7_ERROR_ARG
-+       return
-+    end if
-+
-+    token%data%withSpin = 4
-+    allocate(token%data%spinAt(3, nAtoms))
-+    token%data%spinAt = spinAt
-+
-+    ! We unset only the symmetries
-+    if (token%data%auto) then
-+       token%data%nSym  = 0
-+    end if
-+  end subroutine symmetry_set_spin
-+
-+  subroutine symmetry_set_collinear_spin(id, nAtoms, spinAt, errno)
-+
-+
-+!This section has been created automatically by the script Abilint (TD).
-+!Do not modify the following lines by hand.
-+!End of the abilint section
-+
-+    integer, intent(in) :: id
-+    integer, intent(in) :: nAtoms
-+    integer, intent(in) :: spinAt(nAtoms)
-+    integer, intent(out) :: errno
-+
-+    type(symmetry_list), pointer :: token
-+    integer :: i
-+
-+    if (AB_DBG) write(0,*) "AB symmetry: call set collinear spin."
-+    if (AB_DBG) then
-+       do i = 1, nAtoms, 1
-+          write(0, "(A,I3)") "  ", spinAt(i)
-+       end do
-+    end if
-+
-+    errno = AB7_NO_ERROR
-+    call get_item(token, id)
-+    if (.not. associated(token)) then
-+       errno = AB7_ERROR_OBJ
-+       return
-+    end if
-+    if (token%data%nAtoms /= nAtoms) then
-+       errno = AB7_ERROR_ARG
-+       return
-+    end if
-+
-+    token%data%withSpin = 2
-+    allocate(token%data%spinAt(1, nAtoms))
-+    token%data%spinAt = real(reshape(spinAt, (/ 1, nAtoms /)), dp)
-+
-+    ! We unset only the symmetries
-+    if (token%data%auto) then
-+       token%data%nSym  = 0
-+    end if
-+  end subroutine symmetry_set_collinear_spin
-+
-+  subroutine symmetry_set_spin_orbit(id, withSpinOrbit, errno)
-+
-+
-+!This section has been created automatically by the script Abilint (TD).
-+!Do not modify the following lines by hand.
-+!End of the abilint section
-+
-+    integer, intent(in) :: id
-+    logical, intent(in) :: withSpinOrbit
-+    integer, intent(out) :: errno
-+
-+    type(symmetry_list), pointer :: token
-+
-+    if (AB_DBG) write(0,*) "AB symmetry: call set spin orbit."
-+
-+    errno = AB7_NO_ERROR
-+    call get_item(token, id)
-+    if (.not. associated(token)) then
-+       errno = AB7_ERROR_OBJ
-+       return
-+    end if
-+
-+    token%data%withSpinOrbit = withSpinOrbit
-+
-+    ! We unset only the symmetries
-+    if (token%data%auto) then
-+       token%data%nSym  = 0
-+    end if
-+  end subroutine symmetry_set_spin_orbit
-+
-+  subroutine symmetry_set_field(id, field, errno)
-+
-+
-+!This section has been created automatically by the script Abilint (TD).
-+!Do not modify the following lines by hand.
-+!End of the abilint section
-+
-+    integer, intent(in) :: id
-+    real(dp), intent(in) :: field(3)
-+    integer, intent(out) :: errno
-+
-+    type(symmetry_list), pointer :: token
-+
-+    if (AB_DBG) write(0,*) "AB symmetry: call set field."
-+
-+    errno = AB7_NO_ERROR
-+    call get_item(token, id)
-+    if (.not. associated(token)) then
-+       errno = AB7_ERROR_OBJ
-+       return
-+    end if
-+
-+    token%data%withField = .true.
-+    token%data%field = field
-+
-+    ! We unset all the computed symmetries
-+    token%data%nBravSym = -1
-+    if (token%data%auto) then
-+       token%data%nSym  = 0
-+    end if
-+  end subroutine symmetry_set_field
-+
-+  subroutine symmetry_set_jellium(id, jellium, errno)
-+
-+
-+!This section has been created automatically by the script Abilint (TD).
-+!Do not modify the following lines by hand.
-+!End of the abilint section
-+
-+    integer, intent(in) :: id
-+    logical, intent(in) :: jellium
-+    integer, intent(out) :: errno
-+
-+    type(symmetry_list), pointer :: token
-+
-+    if (AB_DBG) write(0,*) "AB symmetry: call set jellium."
-+
-+    errno = AB7_NO_ERROR
-+    call get_item(token, id)
-+    if (.not. associated(token)) then
-+       errno = AB7_ERROR_OBJ
-+       return
-+    end if
-+
-+    token%data%withJellium = jellium
-+
-+    ! We unset only the symmetries
-+    if (token%data%auto) then
-+       token%data%nSym  = 0
-+    end if
-+  end subroutine symmetry_set_jellium
-+
-+  subroutine symmetry_set_periodicity(id, periodic, errno)
-+
-+
-+!This section has been created automatically by the script Abilint (TD).
-+!Do not modify the following lines by hand.
-+!End of the abilint section
-+
-+    integer, intent(in) :: id
-+    logical, intent(in) :: periodic(3)
-+    integer, intent(out) :: errno
-+
-+    type(symmetry_list), pointer :: token
-+
-+    if (AB_DBG) write(0,*) "AB symmetry: call set periodicity."
-+    if (AB_DBG) write(0, "(A,3L1,A)") "  (", periodic, ")"
-+
-+    errno = AB7_NO_ERROR
-+    call get_item(token, id)
-+    if (.not. associated(token)) then
-+       errno = AB7_ERROR_OBJ
-+       return
-+    end if
-+
-+    token%data%vacuum = 0
-+    if (.not. periodic(1)) token%data%vacuum(1) = 1
-+    if (.not. periodic(2)) token%data%vacuum(2) = 1
-+    if (.not. periodic(3)) token%data%vacuum(3) = 1
-+  end subroutine symmetry_set_periodicity
-+
-+
-+
-+
-+
-+  subroutine symmetry_get_n_atoms(id, nAtoms, errno)
-+    !scalars
-+
-+!This section has been created automatically by the script Abilint (TD).
-+!Do not modify the following lines by hand.
-+!End of the abilint section
-+
-+    integer, intent(in) :: id
-+    integer, intent(out) :: errno
-+    integer, intent(out) :: nAtoms
-+
-+    type(symmetry_list), pointer :: token
-+
-+    if (AB_DBG) write(0,*) "AB symmetry: call get nAtoms."
-+
-+    errno = AB7_NO_ERROR
-+    call get_item(token, id)
-+    if (.not. associated(token)) then
-+       errno = AB7_ERROR_OBJ
-+       return
-+    end if
-+
-+    nAtoms = token%data%nAtoms
-+  end subroutine symmetry_get_n_atoms
-+
-+  subroutine compute_bravais(sym)
-+
-+
-+!This section has been created automatically by the script Abilint (TD).
-+!Do not modify the following lines by hand.
-+  use interfaces_42_geometry
-+!End of the abilint section
-+
-+    type(symmetry_type), intent(inout) :: sym
-+
-+    integer :: berryopt
-+
-+    ! We do the computation
-+    if (sym%withField) then
-+       berryopt = 4
-+    else
-+       berryopt = 0
-+    end if
-+    if (AB_DBG) write(0,*) "AB symmetry: call ABINIT symlatt."
-+    call symlatt(sym%bravais, AB7_MAX_SYMMETRIES, &
-+         & sym%nBravSym, sym%bravSym, sym%rprimd, sym%tolsym)
-+    if (AB_DBG) write(0,*) "AB symmetry: call ABINIT OK."
-+    if (AB_DBG) write(0, "(A,I3)") "  nSymBrav :", sym%nBravSym
-+    if (AB_DBG) write(0, "(A,I3)") "  holohedry:", sym%bravais(1)
-+    if (AB_DBG) write(0, "(A,I3)") "  center   :", sym%bravais(2)
-+  end subroutine compute_bravais
-+
-+  subroutine symmetry_get_bravais(id, bravais, holohedry, center, &
-+       & nBravSym, bravSym, errno)
-+    !scalars
-+
-+!This section has been created automatically by the script Abilint (TD).
-+!Do not modify the following lines by hand.
-+!End of the abilint section
-+
-+    integer, intent(in) :: id
-+    integer, intent(out) :: errno
-+    integer, intent(out) :: nBravSym, holohedry, center
-+    !arrays
-+    integer, intent(out) :: bravais(3,3), bravSym(3, 3, AB7_MAX_SYMMETRIES)
-+
-+    type(symmetry_list), pointer :: token
-+
-+    if (AB_DBG) write(0,*) "AB symmetry: call get bravais."
-+
-+    errno = AB7_NO_ERROR
-+    call get_item(token, id)
-+    if (.not. associated(token)) then
-+       errno = AB7_ERROR_OBJ
-+       return
-+    end if
-+
-+    if (token%data%nBravSym < 0) then
-+       ! We do the computation
-+       call compute_bravais(token%data)
-+    end if
-+    
-+    holohedry = token%data%bravais(1)
-+    center    = token%data%bravais(2)
-+    bravais   = reshape(token%data%bravais(3:11), (/ 3,3 /))
-+    nBravSym  = token%data%nBravSym
-+    bravSym(:, :, 1:nBravSym) = token%data%bravSym(:, :, 1:nBravSym)
-+  end subroutine symmetry_get_bravais
-+
-+  subroutine compute_matrices(sym, errno)
-+
-+
-+!This section has been created automatically by the script Abilint (TD).
-+!Do not modify the following lines by hand.
-+  use interfaces_42_geometry
-+!End of the abilint section
-+
-+    type(symmetry_type), intent(inout) :: sym
-+    integer, intent(out) :: errno
-+
-+    integer :: berryopt, jellslab, noncol
-+    integer :: use_inversion
-+    real(dp), pointer :: spinAt_(:,:)
-+    integer  :: sym_(3, 3, AB7_MAX_SYMMETRIES)
-+    real(dp) :: transNon_(3, AB7_MAX_SYMMETRIES)
-+    integer  :: symAfm_(AB7_MAX_SYMMETRIES)
-+
-+    errno = AB7_NO_ERROR
-+
-+    if (sym%nBravSym < 0) then
-+       ! We do the computation of the Bravais part.
-+       call compute_bravais(sym)
-+    end if
-+
-+    if (sym%withField) then
-+       berryopt = 4
-+    else
-+       berryopt = 0
-+    end if
-+    if (sym%withJellium) then
-+       jellslab = 1
-+    else
-+       jellslab = 0
-+    end if
-+    if (sym%withSpin == 4) then
-+       noncol = 1
-+       spinAt_ => sym%spinAt
-+    else if (sym%withSpin == 2) then
-+       noncol = 0
-+       spinAt_ => sym%spinAt
-+    else
-+       noncol = 0
-+       allocate(spinAt_(3, sym%nAtoms))
-+       spinAt_ = 0
-+    end if
-+    if (sym%withSpinOrbit) then
-+       use_inversion = 0
-+    else
-+       use_inversion = 1
-+    end if
-+
-+    if (sym%nsym == 0) then
-+       if (AB_DBG) write(0,*) "AB symmetry: call ABINIT symfind."
-+       call symfind(berryopt, sym%field, sym%gprimd, jellslab, AB7_MAX_SYMMETRIES, &
-+            & sym%nAtoms, noncol, sym%nBravSym, sym%nSym, sym%bravSym, spinAt_, &
-+            & symAfm_, sym_, transNon_, sym%tolsym, sym%typeAt, &
-+            & use_inversion, sym%xRed)
-+       if (AB_DBG) write(0,*) "AB symmetry: call ABINIT OK."
-+       if (AB_DBG) write(0, "(A,I3)") "  nSym:", sym%nSym
-+       if (associated(sym%sym)) deallocate(sym%sym)
-+       if (associated(sym%symAfm)) deallocate(sym%symAfm)
-+       if (associated(sym%transNon)) deallocate(sym%transNon)
-+       allocate(sym%sym(3, 3, sym%nSym))
-+       sym%sym(:,:,:) = sym_(:,:, 1:sym%nSym)
-+       allocate(sym%symAfm(sym%nSym))
-+       sym%symAfm(:) = symAfm_(1:sym%nSym)
-+       allocate(sym%transNon(3, sym%nSym))
-+       sym%transNon(:,:) = transNon_(:, 1:sym%nSym)
-+    else if (sym%nsym < 0) then
-+       sym%nsym = -sym%nsym
-+       sym_(:,:, 1:sym%nSym) = sym%sym(:,:,:)
-+       transNon_(:, 1:sym%nSym) = sym%transNon(:,:)
-+       symAfm_(1:sym%nSym) = sym%symAfm(:)
-+    end if
-+
-+    if (sym%withSpin == 1) then
-+       deallocate(spinAt_)
-+    end if
-+    
-+    if (AB_DBG) write(0,*) "AB symmetry: call ABINIT symanal."
-+    call symanal(sym%bravais, 0, sym%genAfm, AB7_MAX_SYMMETRIES, sym%nSym, &
-+         & sym%pointGroupMagn, sym%rprimd, sym%spaceGroup, symAfm_, &
-+         & sym_, transNon_, sym%tolsym)
-+    if (AB_DBG) write(0,*) "AB symmetry: call ABINIT OK."
-+    sym%transNon(:,:) = transNon_(:, 1:sym%nSym)
-+
-+    if (sym%bravais(1) < 0) then
-+       sym%multiplicity = 2
-+    else
-+       sym%multiplicity = 1
-+    end if
-+    if (AB_DBG) write(0, "(A,I3)") "  multi:", sym%multiplicity
-+    if (AB_DBG) write(0, "(A,I3)") "  space:", sym%spaceGroup
-+  end subroutine compute_matrices
-+
-+  subroutine symmetry_get_n_sym(id, nSym, errno)
-+    !scalars
-+
-+!This section has been created automatically by the script Abilint (TD).
-+!Do not modify the following lines by hand.
-+!End of the abilint section
-+
-+    integer, intent(in) :: id
-+    integer, intent(out) :: errno
-+    integer, intent(out) :: nSym
-+
-+    type(symmetry_list), pointer :: token
-+
-+    if (AB_DBG) write(0,*) "AB symmetry: call get nSym."
-+
-+    errno = AB7_NO_ERROR
-+    call get_item(token, id)
-+    if (.not. associated(token)) then
-+       errno = AB7_ERROR_OBJ
-+       return
-+    end if
-+
-+    if (token%data%nSym <= 0) then
-+       ! We do the computation of the matrix part.
-+       call compute_matrices(token%data, errno)
-+    end if
-+
-+    nSym = token%data%nSym
-+  end subroutine symmetry_get_n_sym
-+
-+  subroutine symmetry_set_n_sym(id, nSym, sym, transNon, symAfm, errno)
-+    !scalars
-+
-+!This section has been created automatically by the script Abilint (TD).
-+!Do not modify the following lines by hand.
-+!End of the abilint section
-+
-+    integer, intent(in)  :: id
-+    integer, intent(in)  :: nSym
-+    integer, intent(in)  :: sym(3, 3, nSym)
-+    real(dp), intent(in) :: transNon(3, nSym)
-+    integer, intent(in)  :: symAfm(nSym)
-+    integer, intent(out) :: errno
-+
-+    type(symmetry_list), pointer :: token
-+
-+    if (AB_DBG) write(0,*) "AB symmetry: call get nSym."
-+
-+    errno = AB7_NO_ERROR
-+    call get_item(token, id)
-+    if (.not. associated(token)) then
-+       errno = AB7_ERROR_OBJ
-+       return
-+    end if
-+
-+    if (nSym <= 0) then
-+       errno = AB7_ERROR_ARG
-+       return
-+    else
-+       allocate(token%data%sym(3, 3, nSym))
-+       token%data%sym(:,:,:) = sym(:,:,:)
-+       allocate(token%data%symAfm(nSym))
-+       token%data%symAfm(:) = symAfm(:)
-+       allocate(token%data%transNon(3, nSym))
-+       token%data%transNon(:,:) = transNon(:,:)
-+
-+       token%data%auto = .false.
-+       token%data%nsym = -nSym
-+    end if
-+
-+    ! We do the computation of the matrix part.
-+    call compute_matrices(token%data, errno)
-+  end subroutine symmetry_set_n_sym
-+
-+  subroutine symmetry_get_matrices(id, nSym, sym, transNon, symAfm, errno)
-+
-+
-+!This section has been created automatically by the script Abilint (TD).
-+!Do not modify the following lines by hand.
-+!End of the abilint section
-+
-+    integer, intent(in) :: id
-+    integer, intent(out) :: errno
-+    integer, intent(out) :: nSym
-+    integer, intent(out)  :: sym(3, 3, AB7_MAX_SYMMETRIES)
-+    integer, intent(out)  :: symAfm(AB7_MAX_SYMMETRIES)
-+    real(dp), intent(out) :: transNon(3, AB7_MAX_SYMMETRIES)
-+
-+    type(symmetry_list), pointer :: token
-+
-+    if (AB_DBG) write(0,*) "AB symmetry: call get matrices."
-+
-+    errno = AB7_NO_ERROR
-+    call get_item(token, id)
-+    if (.not. associated(token)) then
-+       errno = AB7_ERROR_OBJ
-+       return
-+    end if
-+
-+    if (token%data%nSym <= 0) then
-+       ! We do the computation of the matrix part.
-+       call compute_matrices(token%data, errno)
-+    end if
-+
-+    nSym                = token%data%nSym
-+    sym(:, :, 1:nSym)   = token%data%sym(:, :,:)
-+    symAfm(1:nSym)      = token%data%symAfm(:)
-+    transNon(:, 1:nSym) = token%data%transNon(:,:)
-+  end subroutine symmetry_get_matrices
-+
-+  subroutine symmetry_get_matrices_p(id, nSym, sym, transNon, symAfm, errno)
-+
-+
-+!This section has been created automatically by the script Abilint (TD).
-+!Do not modify the following lines by hand.
-+!End of the abilint section
-+
-+    integer, intent(in) :: id
-+    integer, intent(out) :: errno
-+    integer, intent(out) :: nSym
-+    integer, pointer  :: sym(:,:,:)
-+    integer, pointer  :: symAfm(:)
-+    real(dp), pointer :: transNon(:,:)
-+
-+    type(symmetry_list), pointer :: token
-+
-+    if (AB_DBG) write(0,*) "AB symmetry: call get matrices as pointers."
-+
-+    errno = AB7_NO_ERROR
-+    call get_item(token, id)
-+    if (.not. associated(token)) then
-+       errno = AB7_ERROR_OBJ
-+       return
-+    end if
-+
-+    if (token%data%nSym <= 0) then
-+       ! We do the computation of the matrix part.
-+       call compute_matrices(token%data, errno)
-+    end if
-+
-+    nSym     =  token%data%nSym
-+    sym      => token%data%sym
-+    symAfm   => token%data%symAfm
-+    transNon => token%data%transNon
-+  end subroutine symmetry_get_matrices_p
-+
-+  subroutine symmetry_get_multiplicity(id, multiplicity, errno)
-+
-+
-+!This section has been created automatically by the script Abilint (TD).
-+!Do not modify the following lines by hand.
-+!End of the abilint section
-+
-+    integer, intent(in) :: id
-+    integer, intent(out) :: multiplicity, errno
-+
-+    type(symmetry_list), pointer :: token
-+
-+    if (AB_DBG) write(0,*) "AB symmetry: call get multiplicity."
-+
-+    errno = AB7_NO_ERROR
-+    call get_item(token, id)
-+    if (.not. associated(token)) then
-+       errno = AB7_ERROR_OBJ
-+       return
-+    end if
-+
-+    if (token%data%multiplicity < 0) then
-+       ! We do the computation of the matrix part.
-+       call compute_matrices(token%data, errno)
-+    end if
-+    multiplicity = token%data%multiplicity
-+  end subroutine symmetry_get_multiplicity
-+
-+  subroutine symmetry_get_group(id, spaceGroup, spaceGroupId, &
-+       & pointGroupMagn, genAfm, errno)
-+
-+
-+!This section has been created automatically by the script Abilint (TD).
-+!Do not modify the following lines by hand.
-+  use interfaces_42_geometry
-+!End of the abilint section
-+
-+    integer, intent(in)            :: id
-+    integer, intent(out)           :: errno
-+    real(dp), intent(out)          :: genAfm(3)
-+    character(len=15), intent(out) :: spaceGroup
-+    integer, intent(out)           :: spaceGroupId, pointGroupMagn
-+
-+    type(symmetry_list), pointer  :: token
-+    integer :: sporder
-+    character(len=1)  :: brvLattice
-+    character(len=15) :: ptintsb,ptschsb,schsb,spgrp
-+    character(len=35) :: intsbl
-+
-+    if (AB_DBG) write(0,*) "AB symmetry: call get group."
-+
-+    errno = AB7_NO_ERROR
-+    call get_item(token, id)
-+    if (.not. associated(token)) then
-+       errno = AB7_ERROR_OBJ
-+       return
-+    end if
-+
-+    if (token%data%multiplicity < 0) then
-+       ! We do the computation of the matrix part.
-+       call compute_matrices(token%data, errno)
-+    end if
-+
-+    if (token%data%multiplicity /= 1) then
-+       errno = AB7_ERROR_SYM_NOT_PRIMITIVE
-+       return
-+    end if
-+
-+    call spgdata(brvLattice,spgrp,intsbl,ptintsb,ptschsb,&
-+         &  schsb,1,token%data%spaceGroup,sporder,1)
-+
-+    write(spaceGroup, "(3A)") brvLattice, " ", trim(spgrp(1:13))
-+    pointGroupMagn = token%data%pointGroupMagn
-+    spaceGroupId   = token%data%spaceGroup
-+    genAfm         = token%data%genAfm
-+  end subroutine symmetry_get_group
-+
-+  subroutine compute_equivalent_atoms(sym)
-+
-+
-+!This section has been created automatically by the script Abilint (TD).
-+!Do not modify the following lines by hand.
-+  use interfaces_32_util
-+  use interfaces_42_geometry
-+!End of the abilint section
-+
-+    type(symmetry_type), intent(inout) :: sym
-+
-+    integer, allocatable :: symrec(:,:,:)
-+    integer :: isym
-+
-+    if (.not. associated(sym%indexingAtoms)) &
-+         & allocate(sym%indexingAtoms(4, sym%nSym, sym%nAtoms))
-+
-+    !Get the symmetry matrices in terms of reciprocal basis
-+    allocate(symrec(3, 3, sym%nSym))
-+    do isym = 1, sym%nSym, 1
-+       call mati3inv(sym%sym(:,:,isym), symrec(:,:,isym))
-+    end do
-+    
-+    !Obtain a list of rotated atom labels:
-+    call symatm(sym%indexingAtoms, sym%nAtoms, sym%nSym, symrec, &
-+         & sym%transNon, sym%tolsym, sym%typeAt, sym%xRed)
-+
-+    deallocate(symrec)
-+  end subroutine compute_equivalent_atoms
-+
-+  subroutine symmetry_get_equivalent_atom(id, equiv, iAtom, errno)
-+
-+
-+!This section has been created automatically by the script Abilint (TD).
-+!Do not modify the following lines by hand.
-+!End of the abilint section
-+
-+    integer, intent(in)  :: id
-+    integer, intent(in)  :: iAtom
-+    integer, intent(out) :: equiv(4, AB7_MAX_SYMMETRIES)
-+    integer, intent(out) :: errno
-+
-+    type(symmetry_list), pointer  :: token
-+
-+    if (AB_DBG) write(0,*) "AB symmetry: call get equivalent."
-+
-+    errno = AB7_NO_ERROR
-+    call get_item(token, id)
-+    if (.not. associated(token)) then
-+       errno = AB7_ERROR_OBJ
-+       return
-+    end if
-+
-+    if (iAtom < 1 .or. iAtom > token%data%nAtoms) then
-+       errno = AB7_ERROR_ARG
-+       return
-+    end if
-+
-+    if (.not. associated(token%data%indexingAtoms)) then
-+       ! We do the computation of the matrix part.
-+       call compute_equivalent_atoms(token%data)
-+    end if
-+
-+    equiv(:, 1:token%data%nSym) = token%data%indexingAtoms(:,:,iAtom)
-+  end subroutine symmetry_get_equivalent_atom
-+
-+end module m_ab7_symmetry
-diff -urN bigdft-abi-1.0.4.old/libABINIT/src/42_geometry/symfind.F90 bigdft-abi-1.0.4.new/libABINIT/src/42_geometry/symfind.F90
---- bigdft-abi-1.0.4.old/libABINIT/src/42_geometry/symfind.F90	2012-07-09 16:43:33.000000000 +0200
-+++ bigdft-abi-1.0.4.new/libABINIT/src/42_geometry/symfind.F90	2013-06-11 16:51:00.000000000 +0200
-@@ -49,7 +49,7 @@
- !!  be 0 0 0 each for a symmorphic space group)
- !!
- !! PARENTS
--!!      ingeo,ab6_symmetry_f90
-+!!      ingeo,ab7_symmetry_f90
- !!
- !! CHILDREN
- !!      leave_new,wrtout
-diff -urN bigdft-abi-1.0.4.old/libABINIT/src/56_mixing/findminscf.F90 bigdft-abi-1.0.4.new/libABINIT/src/56_mixing/findminscf.F90
---- bigdft-abi-1.0.4.old/libABINIT/src/56_mixing/findminscf.F90	2012-07-09 16:43:33.000000000 +0200
-+++ bigdft-abi-1.0.4.new/libABINIT/src/56_mixing/findminscf.F90	2013-06-11 16:51:00.000000000 +0200
-@@ -92,7 +92,7 @@
- !write(6,*)' choice,lambda_1,lambda_2=',choice,lambda_1,lambda_2
- !ENDDEBUG
- 
-- errid = AB6_NO_ERROR
-+ errid = AB7_NO_ERROR
-  d_lambda=lambda_1-lambda_2
- 
-  if(choice==1) then
-@@ -111,7 +111,7 @@
- &   +0.5_dp*d2edv2_1*(lambda_2-lambda_1)**2
- 
-    if(d2edv2_mid<0.0_dp)then
--      errid = AB6_ERROR_MIXING_INTERNAL
-+      errid = AB7_ERROR_MIXING_INTERNAL
-      write(errmess, '(a,a,a,a,es18.10,a)' ) ch10,&
- &     ' findminscf : WARNING -',ch10,&
- &     '  (scfcge) The second derivative is negative, equal to',d2edv2_mid        ,'.'
-@@ -128,7 +128,7 @@
-    d2edv2_2=d2edv2_1
-    d2edv2_predict=d2edv2_1
-    if(d2edv2_predict<0.0_dp)then
--      errid = AB6_ERROR_MIXING_INTERNAL
-+      errid = AB7_ERROR_MIXING_INTERNAL
-      write(errmess, '(a,a,a,a,es18.10,a,a,a)' ) ch10,&
- &     ' findmin : WARNING -',ch10,&
- &     '  (scfcge) The second derivative is negative, equal to',d2edv2_predict,'.',&
-diff -urN bigdft-abi-1.0.4.old/libABINIT/src/56_mixing/m_ab6_mixing.F90 bigdft-abi-1.0.4.new/libABINIT/src/56_mixing/m_ab6_mixing.F90
---- bigdft-abi-1.0.4.old/libABINIT/src/56_mixing/m_ab6_mixing.F90	2012-07-09 16:43:33.000000000 +0200
-+++ bigdft-abi-1.0.4.new/libABINIT/src/56_mixing/m_ab6_mixing.F90	1970-01-01 01:00:00.000000000 +0100
-@@ -1,688 +0,0 @@
--#if defined HAVE_CONFIG_H
--#include "config.h"
--#endif
--  
--  module m_ab6_mixing
--
--    use m_profiling
--    use defs_basis
--
--    implicit none
--
--    private
--
--    integer, parameter, public :: AB6_MIXING_NONE        = 0
--    integer, parameter, public :: AB6_MIXING_EIG         = 1
--    integer, parameter, public :: AB6_MIXING_SIMPLE      = 2
--    integer, parameter, public :: AB6_MIXING_ANDERSON    = 3
--    integer, parameter, public :: AB6_MIXING_ANDERSON_2  = 4
--    integer, parameter, public :: AB6_MIXING_CG_ENERGY   = 5
--    integer, parameter, public :: AB6_MIXING_CG_ENERGY_2 = 6
--    integer, parameter, public :: AB6_MIXING_PULAY       = 7
--
--    integer, parameter, public :: AB6_MIXING_POTENTIAL  = 0
--    integer, parameter, public :: AB6_MIXING_DENSITY    = 1
--
--    integer, parameter, public :: AB6_MIXING_REAL_SPACE     = 1
--    integer, parameter, public :: AB6_MIXING_FOURRIER_SPACE = 2
--
--    type, public :: ab6_mixing_object
--       integer :: iscf
--       integer :: nfft, nspden, kind, space
--
--       logical :: useprec
--       integer :: mffmem
--       character(len = fnlen) :: diskCache
--       integer :: n_index, n_fftgr, n_pulayit, n_pawmix
--       integer, dimension(:), pointer :: i_rhor, i_vtrial, i_vresid, i_vrespc
--       real(dp), dimension(:,:,:), pointer :: f_fftgr, f_atm
--       real(dp), dimension(:,:), pointer :: f_paw
--
--       ! Private
--       integer :: n_atom
--       real(dp), pointer :: xred(:,:), dtn_pc(:,:)
--    end type ab6_mixing_object
--
--    public :: ab6_mixing_new
--    public :: ab6_mixing_deallocate
--
--    public :: ab6_mixing_use_disk_cache
--    public :: ab6_mixing_use_moving_atoms
--    public :: ab6_mixing_copy_current_step
--
--    public :: ab6_mixing_eval_allocate
--    public :: ab6_mixing_eval
--    public :: ab6_mixing_eval_deallocate
--
--  contains
--
--    subroutine init_(mix)
--      implicit none
--
--      type(ab6_mixing_object), intent(out) :: mix
--
--      ! Default values.
--      mix%iscf      = AB6_MIXING_NONE
--      mix%mffmem    = 1
--      mix%n_index   = 0
--      mix%n_fftgr   = 0
--      mix%n_pulayit = 7
--      mix%n_pawmix  = 0
--      mix%n_atom    = 0
--      mix%useprec   = .true.
--
--      call nullify_(mix)
--    end subroutine init_
--
--    subroutine nullify_(mix)
--
--
--      implicit none
--
--      type(ab6_mixing_object), intent(inout) :: mix
--
--      ! Nullify internal pointers.
--      nullify(mix%i_rhor)
--      nullify(mix%i_vtrial)
--      nullify(mix%i_vresid)
--      nullify(mix%i_vrespc)
--      nullify(mix%f_fftgr)
--      nullify(mix%f_atm)
--      nullify(mix%f_paw)
--      nullify(mix%dtn_pc)
--      nullify(mix%xred)
--    end subroutine nullify_
--
--    subroutine ab6_mixing_new(mix, iscf, kind, space, nfft, nspden, &
--         & npawmix, errid, errmess, npulayit, useprec)
--      implicit none
--
--      type(ab6_mixing_object), intent(out) :: mix
--      integer, intent(in) :: iscf, kind, space, nfft, nspden, npawmix
--      integer, intent(out) :: errid
--      character(len = 500), intent(out) :: errmess
--      integer, intent(in), optional :: npulayit
--      logical, intent(in), optional :: useprec
--      
--      integer :: ii, i_stat
--      character(len = *), parameter :: subname = "ab6_mixing_new"
--
--      ! Set default values.
--      call init_(mix)
--
--      ! Argument checkings.
--      if (kind /= AB6_MIXING_POTENTIAL .and. kind /= AB6_MIXING_DENSITY) then
--         errid = AB6_ERROR_MIXING_ARG
--         write(errmess, '(a,a,a,a)' )ch10,&
--              & ' ab6_mixing_set_arrays: ERROR -',ch10,&
--              & '  Mixing must be done on density or potential only.'
--         return
--      end if
--      if (space /= AB6_MIXING_REAL_SPACE .and. &
--           & space /= AB6_MIXING_FOURRIER_SPACE) then
--         errid = AB6_ERROR_MIXING_ARG
--         write(errmess, '(a,a,a,a)' )ch10,&
--              & ' ab6_mixing_set_arrays: ERROR -',ch10,&
--              & '  Mixing must be done in real or Fourrier space only.'
--         return
--      end if
--      if (iscf /= AB6_MIXING_EIG .and. iscf /= AB6_MIXING_SIMPLE .and. &
--           & iscf /= AB6_MIXING_ANDERSON .and. &
--           & iscf /= AB6_MIXING_ANDERSON_2 .and. &
--           & iscf /= AB6_MIXING_CG_ENERGY .and. &
--           & iscf /= AB6_MIXING_PULAY .and. &
--           & iscf /= AB6_MIXING_CG_ENERGY_2) then
--         errid = AB6_ERROR_MIXING_ARG
--         write(errmess, "(A,I0,A)") "Unknown mixing scheme (", iscf, ")."
--         return
--      end if
--      errid = AB6_NO_ERROR
--
--      ! Mandatory arguments.
--      mix%iscf     = iscf
--      mix%kind     = kind
--      mix%space    = space
--      mix%nfft     = nfft
--      mix%nspden   = nspden
--      mix%n_pawmix = npawmix
--
--      ! Optional arguments.
--      if (present(useprec)) mix%useprec = useprec
--
--      ! Set-up internal dimensions.
--      !These arrays are needed only in the self-consistent case
--      if (iscf == AB6_MIXING_EIG) then
--         !    For iscf==1, five additional vectors are needed
--         !    The index 1 is attributed to the old trial potential,
--         !    The new residual potential, and the new
--         !    preconditioned residual potential receive now a temporary index
--         !    The indices number 4 and 5 are attributed to work vectors.
--         mix%n_fftgr=5 ; mix%n_index=1
--      else if(iscf == AB6_MIXING_SIMPLE) then
--         !    For iscf==2, three additional vectors are needed.
--         !    The index number 1 is attributed to the old trial vector
--         !    The new residual potential, and the new preconditioned
--         !    residual potential, receive now a temporary index.
--         mix%n_fftgr=3 ; mix%n_index=1
--         if (.not. mix%useprec) mix%n_fftgr = 2
--      else if(iscf == AB6_MIXING_ANDERSON) then
--         !    For iscf==3 , four additional vectors are needed.
--         !    The index number 1 is attributed to the old trial vector
--         !    The new residual potential, and the new and old preconditioned
--         !    residual potential, receive now a temporary index.
--         mix%n_fftgr=4 ; mix%n_index=2
--         if (.not. mix%useprec) mix%n_fftgr = 3
--      else if (iscf == AB6_MIXING_ANDERSON_2) then
--         !    For iscf==4 , six additional vectors are needed.
--         !    The indices number 1 and 2 are attributed to two old trial vectors
--         !    The new residual potential, and the new and two old preconditioned
--         !    residual potentials, receive now a temporary index.
--         mix%n_fftgr=6 ; mix%n_index=3
--         if (.not. mix%useprec) mix%n_fftgr = 5
--      else if(iscf == AB6_MIXING_CG_ENERGY .or. iscf == AB6_MIXING_CG_ENERGY_2) then
--         !    For iscf==5 or 6, ten additional vectors are needed
--         !    The index number 1 is attributed to the old trial vector
--         !    The index number 6 is attributed to the search vector
--         !    Other indices are attributed now. Altogether ten vectors
--         mix%n_fftgr=10 ; mix%n_index=3
--      else if(iscf == AB6_MIXING_PULAY) then
--         !    For iscf==7, lot of additional vectors are needed
--         !    The index number 1 is attributed to the old trial vector
--         !    The index number 2 is attributed to the old residual
--         !    The indices number 2 and 3 are attributed to two old precond. residuals
--         !    Other indices are attributed now.
--         if (present(npulayit)) mix%n_pulayit = npulayit
--         mix%n_fftgr=2+2*mix%n_pulayit ; mix%n_index=1+mix%n_pulayit
--         if (.not. mix%useprec) mix%n_fftgr = 1+2*mix%n_pulayit
--      end if ! iscf cases
--
--      ! Allocate new arrays.
--      allocate(mix%i_rhor(mix%n_index), stat = i_stat)
--      call memocc(i_stat, mix%i_rhor, 'mix%i_rhor', subname)
--      allocate(mix%i_vtrial(mix%n_index), stat = i_stat)
--      call memocc(i_stat, mix%i_vtrial, 'mix%i_vtrial', subname)
--      allocate(mix%i_vresid(mix%n_index), stat = i_stat)
--      call memocc(i_stat, mix%i_vresid, 'mix%i_vresid', subname)
--      allocate(mix%i_vrespc(mix%n_index), stat = i_stat)
--      call memocc(i_stat, mix%i_vrespc, 'mix%i_vrespc', subname)
--
--      ! Setup initial values.
--      if (iscf == AB6_MIXING_EIG) then
--         mix%i_vtrial(1)=1 ; mix%i_vresid(1)=2 ; mix%i_vrespc(1)=3
--      else if(iscf == AB6_MIXING_SIMPLE) then
--         mix%i_vtrial(1)=1 ; mix%i_vresid(1)=2 ; mix%i_vrespc(1)=3
--         if (.not. mix%useprec) mix%i_vrespc(1)=2
--      else if(iscf == AB6_MIXING_ANDERSON) then
--         mix%i_vtrial(1)=1 ; mix%i_vresid(1)=2
--         if (mix%useprec) then
--            mix%i_vrespc(1)=3 ; mix%i_vrespc(2)=4
--         else
--            mix%i_vrespc(1)=2 ; mix%i_vrespc(2)=3
--         end if
--      else if (iscf == AB6_MIXING_ANDERSON_2) then
--         mix%i_vtrial(1)=1 ; mix%i_vtrial(2)=2
--         mix%i_vresid(1)=3
--         if (mix%useprec) then
--            mix%i_vrespc(1)=4 ; mix%i_vrespc(2)=5 ; mix%i_vrespc(3)=6
--         else
--            mix%i_vrespc(1)=3 ; mix%i_vrespc(2)=4 ; mix%i_vrespc(3)=5
--         end if
--      else if(iscf == AB6_MIXING_CG_ENERGY .or. &
--           & iscf == AB6_MIXING_CG_ENERGY_2) then
--         mix%n_fftgr=10 ; mix%n_index=3
--         mix%i_vtrial(1)=1
--         mix%i_vresid(1)=2 ; mix%i_vresid(2)=4 ; mix%i_vresid(3)=7
--         mix%i_vrespc(1)=3 ; mix%i_vrespc(2)=5 ; mix%i_vrespc(3)=8
--         mix%i_rhor(2)=9 ; mix%i_rhor(3)=10
--      else if(iscf == AB6_MIXING_PULAY) then
--         do ii=1,mix%n_pulayit
--            mix%i_vtrial(ii)=2*ii-1 ; mix%i_vrespc(ii)=2*ii
--         end do
--         mix%i_vrespc(mix%n_pulayit+1)=2*mix%n_pulayit+1
--         mix%i_vresid(1)=2*mix%n_pulayit+2
--         if (.not. mix%useprec) mix%i_vresid(1)=2
--      end if ! iscf cases
--    end subroutine ab6_mixing_new
--
--    subroutine ab6_mixing_use_disk_cache(mix, fnametmp_fft)
--
--
--      implicit none
--
--
--      type(ab6_mixing_object), intent(inout) :: mix
--      character(len = *), intent(in) :: fnametmp_fft
--      
--      if (len(trim(fnametmp_fft)) > 0) then
--         mix%mffmem = 0
--         write(mix%diskCache, "(A)") fnametmp_fft
--      else
--         mix%mffmem = 1
--      end if
--    end subroutine ab6_mixing_use_disk_cache
--
--    subroutine ab6_mixing_use_moving_atoms(mix, natom, xred, dtn_pc)
--
--
--      type(ab6_mixing_object), intent(inout) :: mix
--      integer, intent(in) :: natom
--      real(dp), intent(in), target :: dtn_pc(3, natom)
--      real(dp), intent(in), target :: xred(3, natom)
--
--      mix%n_atom = natom
--      mix%dtn_pc => dtn_pc
--      mix%xred => xred
--    end subroutine ab6_mixing_use_moving_atoms
--
--    subroutine ab6_mixing_copy_current_step(mix, arr_resid, errid, errmess, &
--         & arr_respc, arr_paw_resid, arr_paw_respc, arr_atm)
--
--
--      type(ab6_mixing_object), intent(inout) :: mix
--      real(dp), intent(in) :: arr_resid(mix%space * mix%nfft, mix%nspden)
--      integer, intent(out) :: errid
--      character(len = 500), intent(out) :: errmess
--      real(dp), intent(in), optional :: arr_respc(mix%space * mix%nfft, mix%nspden)
--      real(dp), intent(in), optional :: arr_paw_resid(mix%n_pawmix), &
--           & arr_paw_respc(mix%n_pawmix)
--      real(dp), intent(in), optional :: arr_atm(3, mix%n_atom)
--
--      if (.not. associated(mix%f_fftgr)) then
--         errid = AB6_ERROR_MIXING_ARG
--         write(errmess, '(a,a,a,a)' )ch10,&
--              & ' ab6_mixing_set_arr_current_step: ERROR -',ch10,&
--              & '  Working arrays not yet allocated.'
--         return
--      end if
--      errid = AB6_NO_ERROR
--
--      mix%f_fftgr(:,:,mix%i_vresid(1)) = arr_resid(:,:)
--      if (present(arr_respc)) mix%f_fftgr(:,:,mix%i_vrespc(1)) = arr_respc(:,:)
--      if (present(arr_paw_resid)) mix%f_paw(:, mix%i_vresid(1)) = arr_paw_resid(:)
--      if (present(arr_paw_respc)) mix%f_paw(:, mix%i_vrespc(1)) = arr_paw_respc(:)
--      if (present(arr_atm)) mix%f_atm(:,:, mix%i_vresid(1)) = arr_atm(:,:)
--    end subroutine ab6_mixing_copy_current_step
--
--    subroutine ab6_mixing_eval_allocate(mix, istep)
--
--
--!This section has been created automatically by the script Abilint (TD).
--!Do not modify the following lines by hand.
-- use interfaces_18_timing
--!End of the abilint section
--
--      implicit none
--
--      type(ab6_mixing_object), intent(inout) :: mix
--      integer, intent(in), optional :: istep
--
--      integer :: istep_, i_stat, usepaw
--      real(dp) :: tsec(2)
--      character(len = *), parameter :: subname = "ab6_mixing_eval_allocate"
--
--      istep_ = 1
--      if (present(istep)) istep_ = istep
--
--      ! Allocate work array.
--      if (.not. associated(mix%f_fftgr)) then
--         allocate(mix%f_fftgr(mix%space * mix%nfft,mix%nspden,mix%n_fftgr), stat = i_stat)
--         call memocc(i_stat, mix%f_fftgr, 'mix%f_fftgr', subname)
--         mix%f_fftgr(:,:,:)=zero
--         if (mix%mffmem == 0 .and. istep_ > 1) then
--            call timab(83,1,tsec)
--            open(unit=tmp_unit,file=mix%diskCache,form='unformatted',status='old')
--            rewind(tmp_unit)
--            read(tmp_unit) mix%f_fftgr
--            if (mix%n_pawmix == 0) close(unit=tmp_unit)
--            call timab(83,2,tsec)
--         end if
--      end if
--      ! Allocate PAW work array.
--      if (.not. associated(mix%f_paw)) then
--         usepaw = 0
--         if (mix%n_pawmix > 0) usepaw = 1
--         allocate(mix%f_paw(max(1,mix%n_pawmix),max(1,mix%n_fftgr * usepaw)), &
--              & stat = i_stat)
--         call memocc(i_stat, mix%f_paw, 'mix%f_paw', subname)
--         if (mix%n_pawmix > 0) then
--            mix%f_paw(:,:)=zero
--            if (mix%mffmem == 0 .and. istep_ > 1) then
--               read(tmp_unit) mix%f_paw
--               close(unit=tmp_unit)
--               call timab(83,2,tsec)
--            end if
--         end if
--      end if
--      ! Allocate atom work array.
--      if (.not. associated(mix%f_atm)) then
--         allocate(mix%f_atm(3,mix%n_atom,mix%n_fftgr), stat = i_stat)
--         call memocc(i_stat, mix%f_atm, 'mix%f_atm', subname)
--      end if
--    end subroutine ab6_mixing_eval_allocate
--
--    subroutine ab6_mixing_eval_deallocate(mix)
--
--
--!This section has been created automatically by the script Abilint (TD).
--!Do not modify the following lines by hand.
-- use interfaces_18_timing
--!End of the abilint section
--
--      implicit none
--
--      type(ab6_mixing_object), intent(inout) :: mix
--
--      integer :: i_all, i_stat
--      real(dp) :: tsec(2)
--      character(len = *), parameter :: subname = "ab6_mixing_eval_deallocate"
--
--      ! Save on disk and deallocate work array in case on disk cache only.
--      if (mix%mffmem == 0) then
--         call timab(83,1,tsec)
--         open(unit=tmp_unit,file=mix%diskCache,form='unformatted',status='unknown')
--         rewind(tmp_unit)
--         ! VALGRIND complains not all of f_fftgr_disk is initialized
--         write(tmp_unit) mix%f_fftgr
--         if (mix%n_pawmix > 0) then
--            write(tmp_unit) mix%f_paw
--         end if
--         close(unit=tmp_unit)
--         call timab(83,2,tsec)
--         i_all = -product(shape(mix%f_fftgr))*kind(mix%f_fftgr)
--         deallocate(mix%f_fftgr, stat = i_stat)
--         call memocc(i_stat, i_all, 'mix%f_atm', subname)
--         nullify(mix%f_fftgr)
--         if (associated(mix%f_paw)) then
--            i_all = -product(shape(mix%f_paw))*kind(mix%f_paw)
--            deallocate(mix%f_paw, stat = i_stat)
--            call memocc(i_stat, i_all, 'mix%f_paw', subname)
--            nullify(mix%f_paw)
--         end if
--      end if
--    end subroutine ab6_mixing_eval_deallocate
--
--    subroutine ab6_mixing_eval(mix, arr, istep, nfftot, ucvol, &
--         & mpi_comm, mpi_summarize, errid, errmess, &
--         & reset, isecur, pawarr, pawopt, response, etotal, potden, &
--         & resnrm, fnrm, fdot, user_data)
--
--
--!This section has been created automatically by the script Abilint (TD).
--!Do not modify the following lines by hand.
-- use interfaces_56_mixing
--!End of the abilint section
--
--      implicit none
--
--      type(ab6_mixing_object), intent(inout) :: mix
--      integer, intent(in) :: istep, nfftot, mpi_comm
--      logical, intent(in) :: mpi_summarize
--      real(dp), intent(in) :: ucvol
--      real(dp), intent(inout) :: arr(mix%space * mix%nfft,mix%nspden)
--      integer, intent(out) :: errid
--      character(len = 500), intent(out) :: errmess
--
--      logical, intent(in), optional :: reset
--      integer, intent(in), optional :: isecur, pawopt, response
--      real(dp), intent(inout), optional, target :: pawarr(mix%n_pawmix)
--      real(dp), intent(in), optional :: etotal
--      real(dp), intent(in), optional :: potden(mix%space * mix%nfft,mix%nspden)
--      real(dp), intent(out), optional :: resnrm
--      optional :: fnrm, fdot
--      integer, intent(in), optional :: user_data(:)
--
--      interface
--         function fdot(x,y,cplex,nfft,nspden,opt_denpot,user_data)
--           integer, intent(in) :: cplex,nfft,nspden,opt_denpot
--           double precision, intent(in) :: x(*), y(*)
--           integer, intent(in) :: user_data(:)
--
--           double precision :: fdot
--         end function fdot
--
--         function fnrm(x,cplex,nfft,nspden,opt_denpot,user_data)
--           integer, intent(in) :: cplex,nfft,nspden,opt_denpot
--           double precision, intent(in) :: x(*)
--           integer, intent(in) :: user_data(:)
--
--           double precision :: fnrm
--         end function fnrm
--      end interface
--
--      character(len = *), parameter :: subname = "ab6_mixing_eval"
--      integer :: moveAtm, dbl_nnsclo, initialized, isecur_
--      integer :: usepaw, pawoptmix_, response_, i_stat, i_all
--      integer :: user_data_(2)
--      real(dp) :: resnrm_
--      real(dp), pointer :: pawarr_(:)
--
--      ! Argument checkings.
--      if (mix%iscf == AB6_MIXING_NONE) then
--         errid = AB6_ERROR_MIXING_ARG
--         write(errmess, '(a,a,a,a)' )ch10,&
--              & ' ab6_mixing_eval: ERROR -',ch10,&
--              & '  No method has been chosen.'
--         return
--      end if
--      if (mix%n_pawmix > 0 .and. .not. present(pawarr)) then
--         errid = AB6_ERROR_MIXING_ARG
--         write(errmess, '(a,a,a,a)' )ch10,&
--              & ' ab6_mixing_eval: ERROR -',ch10,&
--              & '  PAW is used, but no pawarr argument provided.'
--         return
--      end if
--      if (mix%n_atom > 0 .and. (.not. associated(mix%dtn_pc) .or. &
--           & .not. associated(mix%xred))) then
--         errid = AB6_ERROR_MIXING_ARG
--         write(errmess, '(a,a,a,a)' )ch10,&
--              & ' ab6_mixing_eval: ERROR -',ch10,&
--              & '  Moving atoms is used, but no xred or dtn_pc attributes provided.'
--         return
--      end if
--      if ((present(fnrm) .or. present(fdot) .or. present(user_data)) .and. &
--           & .not. (present(fnrm) .and. present(fdot) .and. present(user_data))) then
--         errid = AB6_ERROR_MIXING_ARG
--         write(errmess, '(a,a,a,a)' )ch10,&
--              & ' ab6_mixing_eval: ERROR -',ch10,&
--              & '  Passing optional norm and dot product routines without user_data argument.'
--         return
--      end if
--      errid = AB6_NO_ERROR
--
--      ! Miscellaneous
--      moveAtm = 0
--      if (mix%n_atom > 0) moveAtm = 1
--      initialized = 1
--      if (present(reset)) then
--         if (reset) initialized = 0
--      end if
--      isecur_ = 0
--      if (present(isecur)) isecur_ = isecur
--      usepaw = 0
--      if (mix%n_pawmix > 0) usepaw = 1
--      pawoptmix_ = 0
--      if (present(pawopt)) pawoptmix_ = pawopt
--      response_ = 0
--      if (present(response)) response_ = response
--      if (present(pawarr)) then
--         pawarr_ => pawarr
--      else
--         allocate(pawarr_(1), stat = i_stat)
--         call memocc(i_stat, pawarr_, 'pawarr_', subname)
--      end if
--
--      ! Norm and dot products.
--      if (.not. present(user_data)) then
--         user_data_(1) = 0
--         if (mpi_summarize) user_data_(1) = 1
--         user_data_(2) = mpi_comm
--      end if
--
--      ! Do the mixing.
--      resnrm_ = 0.d0
--      if (mix%iscf == AB6_MIXING_EIG) then
--         !  This routine compute the eigenvalues of the SCF operator
--         call scfeig(istep, mix%space * mix%nfft, mix%nspden, &
--              & mix%f_fftgr(:,:,mix%i_vrespc(1)), arr, &
--              & mix%f_fftgr(:,:,1), mix%f_fftgr(:,:,4:5), errid, errmess)
--      else if (mix%iscf == AB6_MIXING_SIMPLE .or. &
--           & mix%iscf == AB6_MIXING_ANDERSON .or. &
--           & mix%iscf == AB6_MIXING_ANDERSON_2 .or. &
--           & mix%iscf == AB6_MIXING_PULAY) then
--         if (present(user_data)) then
--            call scfopt(mix%space, mix%f_fftgr,mix%f_paw,mix%iscf,istep,&
--                 & mix%i_vrespc,mix%i_vtrial, mix%nfft,mix%n_pawmix,mix%nspden, &
--                 & mix%n_fftgr,mix%n_index,mix%kind,pawoptmix_,usepaw,pawarr_, &
--                 & resnrm_, arr, fnrm, fdot, user_data, errid, errmess)
--         else
--            call scfopt(mix%space, mix%f_fftgr,mix%f_paw,mix%iscf,istep,&
--                 & mix%i_vrespc,mix%i_vtrial, mix%nfft,mix%n_pawmix,mix%nspden, &
--                 & mix%n_fftgr,mix%n_index,mix%kind,pawoptmix_,usepaw,pawarr_, &
--                 & resnrm_, arr, fnrm_default, fdot_default, user_data_, errid, errmess)
--         end if
--         !  Change atomic positions
--         if((istep==1 .or. mix%iscf==AB6_MIXING_SIMPLE) .and. mix%n_atom > 0)then
--            !    GAF: 2009-06-03
--            !    Apparently there are not reason
--            !    to restrict iscf=2 for ionmov=5
--            mix%xred(:,:) = mix%xred(:,:) + mix%dtn_pc(:,:)
--         end if
--      else if (mix%iscf == AB6_MIXING_CG_ENERGY .or. &
--           & mix%iscf == AB6_MIXING_CG_ENERGY_2) then
--         !  Optimize next vtrial using an algorithm based
--         !  on the conjugate gradient minimization of etotal
--         if (.not. present(etotal) .or. .not. present(potden)) then
--            errid = AB6_ERROR_MIXING_ARG
--            write(errmess, '(a,a,a,a)' )ch10,&
--                 & ' ab6_mixing_eval: ERROR -',ch10,&
--                 & '  Arguments etotal or potden are missing for CG on energy methods.'
--            return
--         end if
--         if (mix%n_atom == 0) then
--            allocate(mix%xred(3,0), stat = i_stat)
--            call memocc(i_stat, mix%xred, 'mix%xred', subname)
--            allocate(mix%dtn_pc(3,0), stat = i_stat)
--            call memocc(i_stat, mix%dtn_pc, 'mix%dtn_pc', subname)
--         end if
--         if (present(user_data)) then
--            call scfcge(mix%space,dbl_nnsclo,mix%dtn_pc,etotal,mix%f_atm,&
--                 & mix%f_fftgr,initialized,mix%iscf,isecur_,istep,&
--                 & mix%i_rhor,mix%i_vresid,mix%i_vrespc,moveAtm,&
--                 & mix%n_atom,mix%nfft,nfftot,&
--                 & mix%nspden,mix%n_fftgr,mix%n_index,mix%kind,&
--                 & response_,potden,ucvol,arr,mix%xred, &
--                 & fnrm, fdot, user_data, errid, errmess)
--         else
--            call scfcge(mix%space,dbl_nnsclo,mix%dtn_pc,etotal,mix%f_atm,&
--                 & mix%f_fftgr,initialized,mix%iscf,isecur_,istep,&
--                 & mix%i_rhor,mix%i_vresid,mix%i_vrespc,moveAtm,&
--                 & mix%n_atom,mix%nfft,nfftot,&
--                 & mix%nspden,mix%n_fftgr,mix%n_index,mix%kind,&
--                 & response_,potden,ucvol,arr,mix%xred, fnrm_default, &
--                 & fdotn_default, user_data_, errid, errmess)
--         end if
--         if (mix%n_atom == 0) then
--            i_all = -product(shape(mix%xred))*kind(mix%xred)
--            deallocate(mix%xred, stat = i_stat)
--            call memocc(i_stat, i_all, 'mix%xred', subname)
--            i_all = -product(shape(mix%dtn_pc))*kind(mix%dtn_pc)
--            deallocate(mix%dtn_pc, stat = i_stat)
--            call memocc(i_stat, i_all, 'mix%dtn_pc', subname)
--         end if
--         if (dbl_nnsclo == 1) errid = AB6_ERROR_MIXING_INC_NNSLOOP
--      end if
--      
--      if (present(resnrm)) resnrm = resnrm_
--      if (.not. present(pawarr)) then
--         i_all = -product(shape(pawarr_))*kind(pawarr_)
--         deallocate(pawarr_, stat = i_stat)
--         call memocc(i_stat, i_all, 'pawarr_', subname)
--      end if
--    end subroutine ab6_mixing_eval
--
--    subroutine ab6_mixing_deallocate(mix)
--      implicit none
--
--      type(ab6_mixing_object), intent(inout) :: mix
--
--      integer :: i_all, i_stat
--      character(len = *), parameter :: subname = "ab6_mixing_deallocate"
--
--      if (associated(mix%i_rhor)) then
--         i_all = -product(shape(mix%i_rhor))*kind(mix%i_rhor)
--         deallocate(mix%i_rhor, stat = i_stat)
--         call memocc(i_stat, i_all, 'mix%i_rhor', subname)
--      end if
--      if (associated(mix%i_vtrial)) then
--         i_all = -product(shape(mix%i_vtrial))*kind(mix%i_vtrial)
--         deallocate(mix%i_vtrial, stat = i_stat)
--         call memocc(i_stat, i_all, 'mix%i_vtrial', subname)
--      end if
--      if (associated(mix%i_vresid)) then
--         i_all = -product(shape(mix%i_vresid))*kind(mix%i_vresid)
--         deallocate(mix%i_vresid, stat = i_stat)
--         call memocc(i_stat, i_all, 'mix%i_vresid', subname)
--      end if
--      if (associated(mix%i_vrespc)) then
--         i_all = -product(shape(mix%i_vrespc))*kind(mix%i_vrespc)
--         deallocate(mix%i_vrespc, stat = i_stat)
--         call memocc(i_stat, i_all, 'mix%i_vrespc', subname)
--      end if
--      if (associated(mix%f_fftgr)) then
--         i_all = -product(shape(mix%f_fftgr))*kind(mix%f_fftgr)
--         deallocate(mix%f_fftgr, stat = i_stat)
--         call memocc(i_stat, i_all, 'mix%f_fftgr', subname)
--      end if
--      if (associated(mix%f_paw)) then
--         i_all = -product(shape(mix%f_paw))*kind(mix%f_paw)
--         deallocate(mix%f_paw, stat = i_stat)
--         call memocc(i_stat, i_all, 'mix%f_paw', subname)
--      end if
--      if (associated(mix%f_atm)) then
--         i_all = -product(shape(mix%f_atm))*kind(mix%f_atm)
--         deallocate(mix%f_atm, stat = i_stat)
--         call memocc(i_stat, i_all, 'mix%f_atm', subname)
--      end if
--
--      call nullify_(mix)
--    end subroutine ab6_mixing_deallocate
--
--    function fnrm_default(x,cplex,nfft,nspden,opt_denpot,user_data)
--      integer, intent(in) :: cplex,nfft,nspden,opt_denpot
--      double precision, intent(in) :: x(*)
--      integer, intent(in) :: user_data(:)
--
--      double precision :: fnrm_default
--      real(dp) :: resid_new(1)
--
--      call sqnormm_v(cplex,1,user_data(2),(user_data(1) /= 0),1,&
--           & nfft,resid_new,1,nspden,opt_denpot,x)
--      fnrm_default = resid_new(1)
--    end function fnrm_default
--
--    function fdot_default(x,y,cplex,nfft,nspden,opt_denpot,user_data)
--      integer, intent(in) :: cplex,nfft,nspden,opt_denpot
--      double precision, intent(in) :: x(*), y(*)
--      integer, intent(in) :: user_data(:)
--
--      double precision :: fdot_default
--      real(dp) :: prod_resid(1)
--
--      call dotprodm_v(cplex,1,prod_resid,1,1,user_data(2),(user_data(1) /= 0),1,1,&
--           & nfft,1,1,nspden,opt_denpot,x,y)
--      fdot_default = prod_resid(1)
--    end function fdot_default
--
--    function fdotn_default(x,y,cplex,nfft,nspden,opt_denpot,user_data)
--      integer, intent(in) :: cplex,nfft,nspden,opt_denpot
--      double precision, intent(in) :: x(*), y(*)
--      integer, intent(in) :: user_data(:)
--
--      double precision :: fdotn_default
--      real(dp) :: prod_resid(1,1,1)
--
--      call dotprodm_vn(cplex,1,x,prod_resid,1,1,user_data(2),(user_data(1) /= 0),1,1,&
--           & 1,nfft,1,nspden,y)
--      fdotn_default = prod_resid(1,1,1)
--    end function fdotn_default
--  end module m_ab6_mixing
-diff -urN bigdft-abi-1.0.4.old/libABINIT/src/56_mixing/m_ab7_mixing.F90 bigdft-abi-1.0.4.new/libABINIT/src/56_mixing/m_ab7_mixing.F90
---- bigdft-abi-1.0.4.old/libABINIT/src/56_mixing/m_ab7_mixing.F90	1970-01-01 01:00:00.000000000 +0100
-+++ bigdft-abi-1.0.4.new/libABINIT/src/56_mixing/m_ab7_mixing.F90	2013-06-11 16:51:00.000000000 +0200
-@@ -0,0 +1,688 @@
-+#if defined HAVE_CONFIG_H
-+#include "config.h"
-+#endif
-+  
-+  module m_ab7_mixing
-+
-+    use m_profiling
-+    use defs_basis
-+
-+    implicit none
-+
-+    private
-+
-+    integer, parameter, public :: AB7_MIXING_NONE        = 0
-+    integer, parameter, public :: AB7_MIXING_EIG         = 1
-+    integer, parameter, public :: AB7_MIXING_SIMPLE      = 2
-+    integer, parameter, public :: AB7_MIXING_ANDERSON    = 3
-+    integer, parameter, public :: AB7_MIXING_ANDERSON_2  = 4
-+    integer, parameter, public :: AB7_MIXING_CG_ENERGY   = 5
-+    integer, parameter, public :: AB7_MIXING_CG_ENERGY_2 = 6
-+    integer, parameter, public :: AB7_MIXING_PULAY       = 7
-+
-+    integer, parameter, public :: AB7_MIXING_POTENTIAL  = 0
-+    integer, parameter, public :: AB7_MIXING_DENSITY    = 1
-+
-+    integer, parameter, public :: AB7_MIXING_REAL_SPACE     = 1
-+    integer, parameter, public :: AB7_MIXING_FOURRIER_SPACE = 2
-+
-+    type, public :: ab7_mixing_object
-+       integer :: iscf
-+       integer :: nfft, nspden, kind, space
-+
-+       logical :: useprec
-+       integer :: mffmem
-+       character(len = fnlen) :: diskCache
-+       integer :: n_index, n_fftgr, n_pulayit, n_pawmix
-+       integer, dimension(:), pointer :: i_rhor, i_vtrial, i_vresid, i_vrespc
-+       real(dp), dimension(:,:,:), pointer :: f_fftgr, f_atm
-+       real(dp), dimension(:,:), pointer :: f_paw
-+
-+       ! Private
-+       integer :: n_atom
-+       real(dp), pointer :: xred(:,:), dtn_pc(:,:)
-+    end type ab7_mixing_object
-+
-+    public :: ab7_mixing_new
-+    public :: ab7_mixing_deallocate
-+
-+    public :: ab7_mixing_use_disk_cache
-+    public :: ab7_mixing_use_moving_atoms
-+    public :: ab7_mixing_copy_current_step
-+
-+    public :: ab7_mixing_eval_allocate
-+    public :: ab7_mixing_eval
-+    public :: ab7_mixing_eval_deallocate
-+
-+  contains
-+
-+    subroutine init_(mix)
-+      implicit none
-+
-+      type(ab7_mixing_object), intent(out) :: mix
-+
-+      ! Default values.
-+      mix%iscf      = AB7_MIXING_NONE
-+      mix%mffmem    = 1
-+      mix%n_index   = 0
-+      mix%n_fftgr   = 0
-+      mix%n_pulayit = 7
-+      mix%n_pawmix  = 0
-+      mix%n_atom    = 0
-+      mix%useprec   = .true.
-+
-+      call nullify_(mix)
-+    end subroutine init_
-+
-+    subroutine nullify_(mix)
-+
-+
-+      implicit none
-+
-+      type(ab7_mixing_object), intent(inout) :: mix
-+
-+      ! Nullify internal pointers.
-+      nullify(mix%i_rhor)
-+      nullify(mix%i_vtrial)
-+      nullify(mix%i_vresid)
-+      nullify(mix%i_vrespc)
-+      nullify(mix%f_fftgr)
-+      nullify(mix%f_atm)
-+      nullify(mix%f_paw)
-+      nullify(mix%dtn_pc)
-+      nullify(mix%xred)
-+    end subroutine nullify_
-+
-+    subroutine ab7_mixing_new(mix, iscf, kind, space, nfft, nspden, &
-+         & npawmix, errid, errmess, npulayit, useprec)
-+      implicit none
-+
-+      type(ab7_mixing_object), intent(out) :: mix
-+      integer, intent(in) :: iscf, kind, space, nfft, nspden, npawmix
-+      integer, intent(out) :: errid
-+      character(len = 500), intent(out) :: errmess
-+      integer, intent(in), optional :: npulayit
-+      logical, intent(in), optional :: useprec
-+      
-+      integer :: ii, i_stat
-+      character(len = *), parameter :: subname = "ab7_mixing_new"
-+
-+      ! Set default values.
-+      call init_(mix)
-+
-+      ! Argument checkings.
-+      if (kind /= AB7_MIXING_POTENTIAL .and. kind /= AB7_MIXING_DENSITY) then
-+         errid = AB7_ERROR_MIXING_ARG
-+         write(errmess, '(a,a,a,a)' )ch10,&
-+              & ' ab7_mixing_set_arrays: ERROR -',ch10,&
-+              & '  Mixing must be done on density or potential only.'
-+         return
-+      end if
-+      if (space /= AB7_MIXING_REAL_SPACE .and. &
-+           & space /= AB7_MIXING_FOURRIER_SPACE) then
-+         errid = AB7_ERROR_MIXING_ARG
-+         write(errmess, '(a,a,a,a)' )ch10,&
-+              & ' ab7_mixing_set_arrays: ERROR -',ch10,&
-+              & '  Mixing must be done in real or Fourrier space only.'
-+         return
-+      end if
-+      if (iscf /= AB7_MIXING_EIG .and. iscf /= AB7_MIXING_SIMPLE .and. &
-+           & iscf /= AB7_MIXING_ANDERSON .and. &
-+           & iscf /= AB7_MIXING_ANDERSON_2 .and. &
-+           & iscf /= AB7_MIXING_CG_ENERGY .and. &
-+           & iscf /= AB7_MIXING_PULAY .and. &
-+           & iscf /= AB7_MIXING_CG_ENERGY_2) then
-+         errid = AB7_ERROR_MIXING_ARG
-+         write(errmess, "(A,I0,A)") "Unknown mixing scheme (", iscf, ")."
-+         return
-+      end if
-+      errid = AB7_NO_ERROR
-+
-+      ! Mandatory arguments.
-+      mix%iscf     = iscf
-+      mix%kind     = kind
-+      mix%space    = space
-+      mix%nfft     = nfft
-+      mix%nspden   = nspden
-+      mix%n_pawmix = npawmix
-+
-+      ! Optional arguments.
-+      if (present(useprec)) mix%useprec = useprec
-+
-+      ! Set-up internal dimensions.
-+      !These arrays are needed only in the self-consistent case
-+      if (iscf == AB7_MIXING_EIG) then
-+         !    For iscf==1, five additional vectors are needed
-+         !    The index 1 is attributed to the old trial potential,
-+         !    The new residual potential, and the new
-+         !    preconditioned residual potential receive now a temporary index
-+         !    The indices number 4 and 5 are attributed to work vectors.
-+         mix%n_fftgr=5 ; mix%n_index=1
-+      else if(iscf == AB7_MIXING_SIMPLE) then
-+         !    For iscf==2, three additional vectors are needed.
-+         !    The index number 1 is attributed to the old trial vector
-+         !    The new residual potential, and the new preconditioned
-+         !    residual potential, receive now a temporary index.
-+         mix%n_fftgr=3 ; mix%n_index=1
-+         if (.not. mix%useprec) mix%n_fftgr = 2
-+      else if(iscf == AB7_MIXING_ANDERSON) then
-+         !    For iscf==3 , four additional vectors are needed.
-+         !    The index number 1 is attributed to the old trial vector
-+         !    The new residual potential, and the new and old preconditioned
-+         !    residual potential, receive now a temporary index.
-+         mix%n_fftgr=4 ; mix%n_index=2
-+         if (.not. mix%useprec) mix%n_fftgr = 3
-+      else if (iscf == AB7_MIXING_ANDERSON_2) then
-+         !    For iscf==4 , six additional vectors are needed.
-+         !    The indices number 1 and 2 are attributed to two old trial vectors
-+         !    The new residual potential, and the new and two old preconditioned
-+         !    residual potentials, receive now a temporary index.
-+         mix%n_fftgr=6 ; mix%n_index=3
-+         if (.not. mix%useprec) mix%n_fftgr = 5
-+      else if(iscf == AB7_MIXING_CG_ENERGY .or. iscf == AB7_MIXING_CG_ENERGY_2) then
-+         !    For iscf==5 or 6, ten additional vectors are needed
-+         !    The index number 1 is attributed to the old trial vector
-+         !    The index number 6 is attributed to the search vector
-+         !    Other indices are attributed now. Altogether ten vectors
-+         mix%n_fftgr=10 ; mix%n_index=3
-+      else if(iscf == AB7_MIXING_PULAY) then
-+         !    For iscf==7, lot of additional vectors are needed
-+         !    The index number 1 is attributed to the old trial vector
-+         !    The index number 2 is attributed to the old residual
-+         !    The indices number 2 and 3 are attributed to two old precond. residuals
-+         !    Other indices are attributed now.
-+         if (present(npulayit)) mix%n_pulayit = npulayit
-+         mix%n_fftgr=2+2*mix%n_pulayit ; mix%n_index=1+mix%n_pulayit
-+         if (.not. mix%useprec) mix%n_fftgr = 1+2*mix%n_pulayit
-+      end if ! iscf cases
-+
-+      ! Allocate new arrays.
-+      allocate(mix%i_rhor(mix%n_index), stat = i_stat)
-+      call memocc(i_stat, mix%i_rhor, 'mix%i_rhor', subname)
-+      allocate(mix%i_vtrial(mix%n_index), stat = i_stat)
-+      call memocc(i_stat, mix%i_vtrial, 'mix%i_vtrial', subname)
-+      allocate(mix%i_vresid(mix%n_index), stat = i_stat)
-+      call memocc(i_stat, mix%i_vresid, 'mix%i_vresid', subname)
-+      allocate(mix%i_vrespc(mix%n_index), stat = i_stat)
-+      call memocc(i_stat, mix%i_vrespc, 'mix%i_vrespc', subname)
-+
-+      ! Setup initial values.
-+      if (iscf == AB7_MIXING_EIG) then
-+         mix%i_vtrial(1)=1 ; mix%i_vresid(1)=2 ; mix%i_vrespc(1)=3
-+      else if(iscf == AB7_MIXING_SIMPLE) then
-+         mix%i_vtrial(1)=1 ; mix%i_vresid(1)=2 ; mix%i_vrespc(1)=3
-+         if (.not. mix%useprec) mix%i_vrespc(1)=2
-+      else if(iscf == AB7_MIXING_ANDERSON) then
-+         mix%i_vtrial(1)=1 ; mix%i_vresid(1)=2
-+         if (mix%useprec) then
-+            mix%i_vrespc(1)=3 ; mix%i_vrespc(2)=4
-+         else
-+            mix%i_vrespc(1)=2 ; mix%i_vrespc(2)=3
-+         end if
-+      else if (iscf == AB7_MIXING_ANDERSON_2) then
-+         mix%i_vtrial(1)=1 ; mix%i_vtrial(2)=2
-+         mix%i_vresid(1)=3
-+         if (mix%useprec) then
-+            mix%i_vrespc(1)=4 ; mix%i_vrespc(2)=5 ; mix%i_vrespc(3)=6
-+         else
-+            mix%i_vrespc(1)=3 ; mix%i_vrespc(2)=4 ; mix%i_vrespc(3)=5
-+         end if
-+      else if(iscf == AB7_MIXING_CG_ENERGY .or. &
-+           & iscf == AB7_MIXING_CG_ENERGY_2) then
-+         mix%n_fftgr=10 ; mix%n_index=3
-+         mix%i_vtrial(1)=1
-+         mix%i_vresid(1)=2 ; mix%i_vresid(2)=4 ; mix%i_vresid(3)=7
-+         mix%i_vrespc(1)=3 ; mix%i_vrespc(2)=5 ; mix%i_vrespc(3)=8
-+         mix%i_rhor(2)=9 ; mix%i_rhor(3)=10
-+      else if(iscf == AB7_MIXING_PULAY) then
-+         do ii=1,mix%n_pulayit
-+            mix%i_vtrial(ii)=2*ii-1 ; mix%i_vrespc(ii)=2*ii
-+         end do
-+         mix%i_vrespc(mix%n_pulayit+1)=2*mix%n_pulayit+1
-+         mix%i_vresid(1)=2*mix%n_pulayit+2
-+         if (.not. mix%useprec) mix%i_vresid(1)=2
-+      end if ! iscf cases
-+    end subroutine ab7_mixing_new
-+
-+    subroutine ab7_mixing_use_disk_cache(mix, fnametmp_fft)
-+
-+
-+      implicit none
-+
-+
-+      type(ab7_mixing_object), intent(inout) :: mix
-+      character(len = *), intent(in) :: fnametmp_fft
-+      
-+      if (len(trim(fnametmp_fft)) > 0) then
-+         mix%mffmem = 0
-+         write(mix%diskCache, "(A)") fnametmp_fft
-+      else
-+         mix%mffmem = 1
-+      end if
-+    end subroutine ab7_mixing_use_disk_cache
-+
-+    subroutine ab7_mixing_use_moving_atoms(mix, natom, xred, dtn_pc)
-+
-+
-+      type(ab7_mixing_object), intent(inout) :: mix
-+      integer, intent(in) :: natom
-+      real(dp), intent(in), target :: dtn_pc(3, natom)
-+      real(dp), intent(in), target :: xred(3, natom)
-+
-+      mix%n_atom = natom
-+      mix%dtn_pc => dtn_pc
-+      mix%xred => xred
-+    end subroutine ab7_mixing_use_moving_atoms
-+
-+    subroutine ab7_mixing_copy_current_step(mix, arr_resid, errid, errmess, &
-+         & arr_respc, arr_paw_resid, arr_paw_respc, arr_atm)
-+
-+
-+      type(ab7_mixing_object), intent(inout) :: mix
-+      real(dp), intent(in) :: arr_resid(mix%space * mix%nfft, mix%nspden)
-+      integer, intent(out) :: errid
-+      character(len = 500), intent(out) :: errmess
-+      real(dp), intent(in), optional :: arr_respc(mix%space * mix%nfft, mix%nspden)
-+      real(dp), intent(in), optional :: arr_paw_resid(mix%n_pawmix), &
-+           & arr_paw_respc(mix%n_pawmix)
-+      real(dp), intent(in), optional :: arr_atm(3, mix%n_atom)
-+
-+      if (.not. associated(mix%f_fftgr)) then
-+         errid = AB7_ERROR_MIXING_ARG
-+         write(errmess, '(a,a,a,a)' )ch10,&
-+              & ' ab7_mixing_set_arr_current_step: ERROR -',ch10,&
-+              & '  Working arrays not yet allocated.'
-+         return
-+      end if
-+      errid = AB7_NO_ERROR
-+
-+      mix%f_fftgr(:,:,mix%i_vresid(1)) = arr_resid(:,:)
-+      if (present(arr_respc)) mix%f_fftgr(:,:,mix%i_vrespc(1)) = arr_respc(:,:)
-+      if (present(arr_paw_resid)) mix%f_paw(:, mix%i_vresid(1)) = arr_paw_resid(:)
-+      if (present(arr_paw_respc)) mix%f_paw(:, mix%i_vrespc(1)) = arr_paw_respc(:)
-+      if (present(arr_atm)) mix%f_atm(:,:, mix%i_vresid(1)) = arr_atm(:,:)
-+    end subroutine ab7_mixing_copy_current_step
-+
-+    subroutine ab7_mixing_eval_allocate(mix, istep)
-+
-+
-+!This section has been created automatically by the script Abilint (TD).
-+!Do not modify the following lines by hand.
-+ use interfaces_18_timing
-+!End of the abilint section
-+
-+      implicit none
-+
-+      type(ab7_mixing_object), intent(inout) :: mix
-+      integer, intent(in), optional :: istep
-+
-+      integer :: istep_, i_stat, usepaw
-+      real(dp) :: tsec(2)
-+      character(len = *), parameter :: subname = "ab7_mixing_eval_allocate"
-+
-+      istep_ = 1
-+      if (present(istep)) istep_ = istep
-+
-+      ! Allocate work array.
-+      if (.not. associated(mix%f_fftgr)) then
-+         allocate(mix%f_fftgr(mix%space * mix%nfft,mix%nspden,mix%n_fftgr), stat = i_stat)
-+         call memocc(i_stat, mix%f_fftgr, 'mix%f_fftgr', subname)
-+         mix%f_fftgr(:,:,:)=zero
-+         if (mix%mffmem == 0 .and. istep_ > 1) then
-+            call timab(83,1,tsec)
-+            open(unit=tmp_unit,file=mix%diskCache,form='unformatted',status='old')
-+            rewind(tmp_unit)
-+            read(tmp_unit) mix%f_fftgr
-+            if (mix%n_pawmix == 0) close(unit=tmp_unit)
-+            call timab(83,2,tsec)
-+         end if
-+      end if
-+      ! Allocate PAW work array.
-+      if (.not. associated(mix%f_paw)) then
-+         usepaw = 0
-+         if (mix%n_pawmix > 0) usepaw = 1
-+         allocate(mix%f_paw(max(1,mix%n_pawmix),max(1,mix%n_fftgr * usepaw)), &
-+              & stat = i_stat)
-+         call memocc(i_stat, mix%f_paw, 'mix%f_paw', subname)
-+         if (mix%n_pawmix > 0) then
-+            mix%f_paw(:,:)=zero
-+            if (mix%mffmem == 0 .and. istep_ > 1) then
-+               read(tmp_unit) mix%f_paw
-+               close(unit=tmp_unit)
-+               call timab(83,2,tsec)
-+            end if
-+         end if
-+      end if
-+      ! Allocate atom work array.
-+      if (.not. associated(mix%f_atm)) then
-+         allocate(mix%f_atm(3,mix%n_atom,mix%n_fftgr), stat = i_stat)
-+         call memocc(i_stat, mix%f_atm, 'mix%f_atm', subname)
-+      end if
-+    end subroutine ab7_mixing_eval_allocate
-+
-+    subroutine ab7_mixing_eval_deallocate(mix)
-+
-+
-+!This section has been created automatically by the script Abilint (TD).
-+!Do not modify the following lines by hand.
-+ use interfaces_18_timing
-+!End of the abilint section
-+
-+      implicit none
-+
-+      type(ab7_mixing_object), intent(inout) :: mix
-+
-+      integer :: i_all, i_stat
-+      real(dp) :: tsec(2)
-+      character(len = *), parameter :: subname = "ab7_mixing_eval_deallocate"
-+
-+      ! Save on disk and deallocate work array in case on disk cache only.
-+      if (mix%mffmem == 0) then
-+         call timab(83,1,tsec)
-+         open(unit=tmp_unit,file=mix%diskCache,form='unformatted',status='unknown')
-+         rewind(tmp_unit)
-+         ! VALGRIND complains not all of f_fftgr_disk is initialized
-+         write(tmp_unit) mix%f_fftgr
-+         if (mix%n_pawmix > 0) then
-+            write(tmp_unit) mix%f_paw
-+         end if
-+         close(unit=tmp_unit)
-+         call timab(83,2,tsec)
-+         i_all = -product(shape(mix%f_fftgr))*kind(mix%f_fftgr)
-+         deallocate(mix%f_fftgr, stat = i_stat)
-+         call memocc(i_stat, i_all, 'mix%f_atm', subname)
-+         nullify(mix%f_fftgr)
-+         if (associated(mix%f_paw)) then
-+            i_all = -product(shape(mix%f_paw))*kind(mix%f_paw)
-+            deallocate(mix%f_paw, stat = i_stat)
-+            call memocc(i_stat, i_all, 'mix%f_paw', subname)
-+            nullify(mix%f_paw)
-+         end if
-+      end if
-+    end subroutine ab7_mixing_eval_deallocate
-+
-+    subroutine ab7_mixing_eval(mix, arr, istep, nfftot, ucvol, &
-+         & mpi_comm, mpi_summarize, errid, errmess, &
-+         & reset, isecur, pawarr, pawopt, response, etotal, potden, &
-+         & resnrm, fnrm, fdot, user_data)
-+
-+
-+!This section has been created automatically by the script Abilint (TD).
-+!Do not modify the following lines by hand.
-+ use interfaces_56_mixing
-+!End of the abilint section
-+
-+      implicit none
-+
-+      type(ab7_mixing_object), intent(inout) :: mix
-+      integer, intent(in) :: istep, nfftot, mpi_comm
-+      logical, intent(in) :: mpi_summarize
-+      real(dp), intent(in) :: ucvol
-+      real(dp), intent(inout) :: arr(mix%space * mix%nfft,mix%nspden)
-+      integer, intent(out) :: errid
-+      character(len = 500), intent(out) :: errmess
-+
-+      logical, intent(in), optional :: reset
-+      integer, intent(in), optional :: isecur, pawopt, response
-+      real(dp), intent(inout), optional, target :: pawarr(mix%n_pawmix)
-+      real(dp), intent(in), optional :: etotal
-+      real(dp), intent(in), optional :: potden(mix%space * mix%nfft,mix%nspden)
-+      real(dp), intent(out), optional :: resnrm
-+      optional :: fnrm, fdot
-+      integer, intent(in), optional :: user_data(:)
-+
-+      interface
-+         function fdot(x,y,cplex,nfft,nspden,opt_denpot,user_data)
-+           integer, intent(in) :: cplex,nfft,nspden,opt_denpot
-+           double precision, intent(in) :: x(*), y(*)
-+           integer, intent(in) :: user_data(:)
-+
-+           double precision :: fdot
-+         end function fdot
-+
-+         function fnrm(x,cplex,nfft,nspden,opt_denpot,user_data)
-+           integer, intent(in) :: cplex,nfft,nspden,opt_denpot
-+           double precision, intent(in) :: x(*)
-+           integer, intent(in) :: user_data(:)
-+
-+           double precision :: fnrm
-+         end function fnrm
-+      end interface
-+
-+      character(len = *), parameter :: subname = "ab7_mixing_eval"
-+      integer :: moveAtm, dbl_nnsclo, initialized, isecur_
-+      integer :: usepaw, pawoptmix_, response_, i_stat, i_all
-+      integer :: user_data_(2)
-+      real(dp) :: resnrm_
-+      real(dp), pointer :: pawarr_(:)
-+
-+      ! Argument checkings.
-+      if (mix%iscf == AB7_MIXING_NONE) then
-+         errid = AB7_ERROR_MIXING_ARG
-+         write(errmess, '(a,a,a,a)' )ch10,&
-+              & ' ab7_mixing_eval: ERROR -',ch10,&
-+              & '  No method has been chosen.'
-+         return
-+      end if
-+      if (mix%n_pawmix > 0 .and. .not. present(pawarr)) then
-+         errid = AB7_ERROR_MIXING_ARG
-+         write(errmess, '(a,a,a,a)' )ch10,&
-+              & ' ab7_mixing_eval: ERROR -',ch10,&
-+              & '  PAW is used, but no pawarr argument provided.'
-+         return
-+      end if
-+      if (mix%n_atom > 0 .and. (.not. associated(mix%dtn_pc) .or. &
-+           & .not. associated(mix%xred))) then
-+         errid = AB7_ERROR_MIXING_ARG
-+         write(errmess, '(a,a,a,a)' )ch10,&
-+              & ' ab7_mixing_eval: ERROR -',ch10,&
-+              & '  Moving atoms is used, but no xred or dtn_pc attributes provided.'
-+         return
-+      end if
-+      if ((present(fnrm) .or. present(fdot) .or. present(user_data)) .and. &
-+           & .not. (present(fnrm) .and. present(fdot) .and. present(user_data))) then
-+         errid = AB7_ERROR_MIXING_ARG
-+         write(errmess, '(a,a,a,a)' )ch10,&
-+              & ' ab7_mixing_eval: ERROR -',ch10,&
-+              & '  Passing optional norm and dot product routines without user_data argument.'
-+         return
-+      end if
-+      errid = AB7_NO_ERROR
-+
-+      ! Miscellaneous
-+      moveAtm = 0
-+      if (mix%n_atom > 0) moveAtm = 1
-+      initialized = 1
-+      if (present(reset)) then
-+         if (reset) initialized = 0
-+      end if
-+      isecur_ = 0
-+      if (present(isecur)) isecur_ = isecur
-+      usepaw = 0
-+      if (mix%n_pawmix > 0) usepaw = 1
-+      pawoptmix_ = 0
-+      if (present(pawopt)) pawoptmix_ = pawopt
-+      response_ = 0
-+      if (present(response)) response_ = response
-+      if (present(pawarr)) then
-+         pawarr_ => pawarr
-+      else
-+         allocate(pawarr_(1), stat = i_stat)
-+         call memocc(i_stat, pawarr_, 'pawarr_', subname)
-+      end if
-+
-+      ! Norm and dot products.
-+      if (.not. present(user_data)) then
-+         user_data_(1) = 0
-+         if (mpi_summarize) user_data_(1) = 1
-+         user_data_(2) = mpi_comm
-+      end if
-+
-+      ! Do the mixing.
-+      resnrm_ = 0.d0
-+      if (mix%iscf == AB7_MIXING_EIG) then
-+         !  This routine compute the eigenvalues of the SCF operator
-+         call scfeig(istep, mix%space * mix%nfft, mix%nspden, &
-+              & mix%f_fftgr(:,:,mix%i_vrespc(1)), arr, &
-+              & mix%f_fftgr(:,:,1), mix%f_fftgr(:,:,4:5), errid, errmess)
-+      else if (mix%iscf == AB7_MIXING_SIMPLE .or. &
-+           & mix%iscf == AB7_MIXING_ANDERSON .or. &
-+           & mix%iscf == AB7_MIXING_ANDERSON_2 .or. &
-+           & mix%iscf == AB7_MIXING_PULAY) then
-+         if (present(user_data)) then
-+            call scfopt(mix%space, mix%f_fftgr,mix%f_paw,mix%iscf,istep,&
-+                 & mix%i_vrespc,mix%i_vtrial, mix%nfft,mix%n_pawmix,mix%nspden, &
-+                 & mix%n_fftgr,mix%n_index,mix%kind,pawoptmix_,usepaw,pawarr_, &
-+                 & resnrm_, arr, fnrm, fdot, user_data, errid, errmess)
-+         else
-+            call scfopt(mix%space, mix%f_fftgr,mix%f_paw,mix%iscf,istep,&
-+                 & mix%i_vrespc,mix%i_vtrial, mix%nfft,mix%n_pawmix,mix%nspden, &
-+                 & mix%n_fftgr,mix%n_index,mix%kind,pawoptmix_,usepaw,pawarr_, &
-+                 & resnrm_, arr, fnrm_default, fdot_default, user_data_, errid, errmess)
-+         end if
-+         !  Change atomic positions
-+         if((istep==1 .or. mix%iscf==AB7_MIXING_SIMPLE) .and. mix%n_atom > 0)then
-+            !    GAF: 2009-06-03
-+            !    Apparently there are not reason
-+            !    to restrict iscf=2 for ionmov=5
-+            mix%xred(:,:) = mix%xred(:,:) + mix%dtn_pc(:,:)
-+         end if
-+      else if (mix%iscf == AB7_MIXING_CG_ENERGY .or. &
-+           & mix%iscf == AB7_MIXING_CG_ENERGY_2) then
-+         !  Optimize next vtrial using an algorithm based
-+         !  on the conjugate gradient minimization of etotal
-+         if (.not. present(etotal) .or. .not. present(potden)) then
-+            errid = AB7_ERROR_MIXING_ARG
-+            write(errmess, '(a,a,a,a)' )ch10,&
-+                 & ' ab7_mixing_eval: ERROR -',ch10,&
-+                 & '  Arguments etotal or potden are missing for CG on energy methods.'
-+            return
-+         end if
-+         if (mix%n_atom == 0) then
-+            allocate(mix%xred(3,0), stat = i_stat)
-+            call memocc(i_stat, mix%xred, 'mix%xred', subname)
-+            allocate(mix%dtn_pc(3,0), stat = i_stat)
-+            call memocc(i_stat, mix%dtn_pc, 'mix%dtn_pc', subname)
-+         end if
-+         if (present(user_data)) then
-+            call scfcge(mix%space,dbl_nnsclo,mix%dtn_pc,etotal,mix%f_atm,&
-+                 & mix%f_fftgr,initialized,mix%iscf,isecur_,istep,&
-+                 & mix%i_rhor,mix%i_vresid,mix%i_vrespc,moveAtm,&
-+                 & mix%n_atom,mix%nfft,nfftot,&
-+                 & mix%nspden,mix%n_fftgr,mix%n_index,mix%kind,&
-+                 & response_,potden,ucvol,arr,mix%xred, &
-+                 & fnrm, fdot, user_data, errid, errmess)
-+         else
-+            call scfcge(mix%space,dbl_nnsclo,mix%dtn_pc,etotal,mix%f_atm,&
-+                 & mix%f_fftgr,initialized,mix%iscf,isecur_,istep,&
-+                 & mix%i_rhor,mix%i_vresid,mix%i_vrespc,moveAtm,&
-+                 & mix%n_atom,mix%nfft,nfftot,&
-+                 & mix%nspden,mix%n_fftgr,mix%n_index,mix%kind,&
-+                 & response_,potden,ucvol,arr,mix%xred, fnrm_default, &
-+                 & fdotn_default, user_data_, errid, errmess)
-+         end if
-+         if (mix%n_atom == 0) then
-+            i_all = -product(shape(mix%xred))*kind(mix%xred)
-+            deallocate(mix%xred, stat = i_stat)
-+            call memocc(i_stat, i_all, 'mix%xred', subname)
-+            i_all = -product(shape(mix%dtn_pc))*kind(mix%dtn_pc)
-+            deallocate(mix%dtn_pc, stat = i_stat)
-+            call memocc(i_stat, i_all, 'mix%dtn_pc', subname)
-+         end if
-+         if (dbl_nnsclo == 1) errid = AB7_ERROR_MIXING_INC_NNSLOOP
-+      end if
-+      
-+      if (present(resnrm)) resnrm = resnrm_
-+      if (.not. present(pawarr)) then
-+         i_all = -product(shape(pawarr_))*kind(pawarr_)
-+         deallocate(pawarr_, stat = i_stat)
-+         call memocc(i_stat, i_all, 'pawarr_', subname)
-+      end if
-+    end subroutine ab7_mixing_eval
-+
-+    subroutine ab7_mixing_deallocate(mix)
-+      implicit none
-+
-+      type(ab7_mixing_object), intent(inout) :: mix
-+
-+      integer :: i_all, i_stat
-+      character(len = *), parameter :: subname = "ab7_mixing_deallocate"
-+
-+      if (associated(mix%i_rhor)) then
-+         i_all = -product(shape(mix%i_rhor))*kind(mix%i_rhor)
-+         deallocate(mix%i_rhor, stat = i_stat)
-+         call memocc(i_stat, i_all, 'mix%i_rhor', subname)
-+      end if
-+      if (associated(mix%i_vtrial)) then
-+         i_all = -product(shape(mix%i_vtrial))*kind(mix%i_vtrial)
-+         deallocate(mix%i_vtrial, stat = i_stat)
-+         call memocc(i_stat, i_all, 'mix%i_vtrial', subname)
-+      end if
-+      if (associated(mix%i_vresid)) then
-+         i_all = -product(shape(mix%i_vresid))*kind(mix%i_vresid)
-+         deallocate(mix%i_vresid, stat = i_stat)
-+         call memocc(i_stat, i_all, 'mix%i_vresid', subname)
-+      end if
-+      if (associated(mix%i_vrespc)) then
-+         i_all = -product(shape(mix%i_vrespc))*kind(mix%i_vrespc)
-+         deallocate(mix%i_vrespc, stat = i_stat)
-+         call memocc(i_stat, i_all, 'mix%i_vrespc', subname)
-+      end if
-+      if (associated(mix%f_fftgr)) then
-+         i_all = -product(shape(mix%f_fftgr))*kind(mix%f_fftgr)
-+         deallocate(mix%f_fftgr, stat = i_stat)
-+         call memocc(i_stat, i_all, 'mix%f_fftgr', subname)
-+      end if
-+      if (associated(mix%f_paw)) then
-+         i_all = -product(shape(mix%f_paw))*kind(mix%f_paw)
-+         deallocate(mix%f_paw, stat = i_stat)
-+         call memocc(i_stat, i_all, 'mix%f_paw', subname)
-+      end if
-+      if (associated(mix%f_atm)) then
-+         i_all = -product(shape(mix%f_atm))*kind(mix%f_atm)
-+         deallocate(mix%f_atm, stat = i_stat)
-+         call memocc(i_stat, i_all, 'mix%f_atm', subname)
-+      end if
-+
-+      call nullify_(mix)
-+    end subroutine ab7_mixing_deallocate
-+
-+    function fnrm_default(x,cplex,nfft,nspden,opt_denpot,user_data)
-+      integer, intent(in) :: cplex,nfft,nspden,opt_denpot
-+      double precision, intent(in) :: x(*)
-+      integer, intent(in) :: user_data(:)
-+
-+      double precision :: fnrm_default
-+      real(dp) :: resid_new(1)
-+
-+      call sqnormm_v(cplex,1,user_data(2),(user_data(1) /= 0),1,&
-+           & nfft,resid_new,1,nspden,opt_denpot,x)
-+      fnrm_default = resid_new(1)
-+    end function fnrm_default
-+
-+    function fdot_default(x,y,cplex,nfft,nspden,opt_denpot,user_data)
-+      integer, intent(in) :: cplex,nfft,nspden,opt_denpot
-+      double precision, intent(in) :: x(*), y(*)
-+      integer, intent(in) :: user_data(:)
-+
-+      double precision :: fdot_default
-+      real(dp) :: prod_resid(1)
-+
-+      call dotprodm_v(cplex,1,prod_resid,1,1,user_data(2),(user_data(1) /= 0),1,1,&
-+           & nfft,1,1,nspden,opt_denpot,x,y)
-+      fdot_default = prod_resid(1)
-+    end function fdot_default
-+
-+    function fdotn_default(x,y,cplex,nfft,nspden,opt_denpot,user_data)
-+      integer, intent(in) :: cplex,nfft,nspden,opt_denpot
-+      double precision, intent(in) :: x(*), y(*)
-+      integer, intent(in) :: user_data(:)
-+
-+      double precision :: fdotn_default
-+      real(dp) :: prod_resid(1,1,1)
-+
-+      call dotprodm_vn(cplex,1,x,prod_resid,1,1,user_data(2),(user_data(1) /= 0),1,1,&
-+           & 1,nfft,1,nspden,y)
-+      fdotn_default = prod_resid(1,1,1)
-+    end function fdotn_default
-+  end module m_ab7_mixing
-diff -urN bigdft-abi-1.0.4.old/libABINIT/src/56_mixing/scfcge.F90 bigdft-abi-1.0.4.new/libABINIT/src/56_mixing/scfcge.F90
---- bigdft-abi-1.0.4.old/libABINIT/src/56_mixing/scfcge.F90	2012-07-09 16:43:33.000000000 +0200
-+++ bigdft-abi-1.0.4.new/libABINIT/src/56_mixing/scfcge.F90	2013-06-11 16:51:00.000000000 +0200
-@@ -182,7 +182,7 @@
- !DEBUG
- !write(6,*)' scfcge : enter '
- !ENDDEBUG
-- errid = AB6_NO_ERROR
-+ errid = AB7_NO_ERROR
-  dbl_nnsclo = 0
- 
- !reduction gives the level of reduction of the error in
-@@ -318,7 +318,7 @@
- &     d2edv2_new,d2edv2_old,d2edv2_predict,&
- &     etotal,etotal_old,etotal_predict,&
- &     lambda_new,lambda_old,lambda_predict,errid_,message)
--     if (errid_ /= AB6_NO_ERROR) then
-+     if (errid_ /= AB7_NO_ERROR) then
-         call wrtout(std_out,message,'COLL')
-      end if
- 
-@@ -388,7 +388,7 @@
- &   (abs(lambda_predict)<0.005_dp*lambda_adapt .and. iscf==6).or.  &
- &   ilinmin==mlinmin                                      )     )then
-      if(number_of_restart>12)then
--        errid = AB6_ERROR_MIXING_CONVERGENCE
-+        errid = AB7_ERROR_MIXING_CONVERGENCE
-         write(errmess, '(a,a,a,a,a,i3,a,a,a,a,a)' ) ch10,&
- &       ' scfcge : ERROR -',ch10,&
- &       '  Potential-based CG line minimization not',&
-@@ -572,7 +572,7 @@
- &     d2edv2_new,d2edv2_old,d2edv2_predict,&
- &     etotal,etotal_old,etotal_predict,&
- &     lambda_new,lambda_old,lambda_predict,errid_,message)
--     if (errid_ /= AB6_NO_ERROR) then
-+     if (errid_ /= AB7_NO_ERROR) then
-         call wrtout(std_out,message,'COLL')
-      end if
-      lambda_predict2=0.0_dp
-@@ -836,7 +836,7 @@
- !  End of choice between initialisation or more developed
- !  parts of the CG algorithm
-  else
--    errid = AB6_ERROR_MIXING_ARG
-+    errid = AB7_ERROR_MIXING_ARG
-    write(errmess, '(a,a,a,a)' ) ch10,&
- &   ' scfcge : BUG ',ch10,&
- &   '  You should not be here ! '
-diff -urN bigdft-abi-1.0.4.old/libABINIT/src/56_mixing/scfeig.F90 bigdft-abi-1.0.4.new/libABINIT/src/56_mixing/scfeig.F90
---- bigdft-abi-1.0.4.old/libABINIT/src/56_mixing/scfeig.F90	2012-07-09 16:43:33.000000000 +0200
-+++ bigdft-abi-1.0.4.new/libABINIT/src/56_mixing/scfeig.F90	2013-06-11 16:51:00.000000000 +0200
-@@ -71,10 +71,10 @@
- 
- ! *************************************************************************
-  
-- errid = AB6_NO_ERROR
-+ errid = AB7_NO_ERROR
- 
-  if(nspden==4)then
--    errid = AB6_ERROR_MIXING_ARG
-+    errid = AB7_ERROR_MIXING_ARG
-     write(errmess, *) ' scfeig : does not work yet for nspden=4'
-     return
-  end if
-@@ -103,7 +103,7 @@
- &   ' scfeig : initial PC_residual square =',resid_old
-    call wrtout(std_out,message,'COLL')
-    if(resid_old>1.0d-8)then
--      errid = AB6_ERROR_MIXING_ARG
-+      errid = AB7_ERROR_MIXING_ARG
-       write(errmess,'(a,a,a,a,a,a,a,a,a,a)') ch10,&
- &     ' scfeig : ERROR -',ch10,&
- &     '  This value is not good enough to allow',ch10,&
-diff -urN bigdft-abi-1.0.4.old/libABINIT/src/56_mixing/scfopt.F90 bigdft-abi-1.0.4.new/libABINIT/src/56_mixing/scfopt.F90
---- bigdft-abi-1.0.4.old/libABINIT/src/56_mixing/scfopt.F90	2012-07-09 16:43:33.000000000 +0200
-+++ bigdft-abi-1.0.4.new/libABINIT/src/56_mixing/scfopt.F90	2013-06-11 16:51:00.000000000 +0200
-@@ -136,7 +136,7 @@
- !DEBUG
- !write(6,*)' scfopt : enter ; istep,iscf ',istep,iscf
- !ENDDEBUG
-- errid = AB6_NO_ERROR
-+ errid = AB7_NO_ERROR
- 
-  i_vstore=i_vtrial(1)
-  if (iscf==4) i_vstore=i_vtrial(2)
-@@ -322,7 +322,7 @@
-    call wrtout(std_out,message,'COLL')
- 
-    if (npulay>npulaymax) then
--      errid = AB6_ERROR_MIXING_CONVERGENCE
-+      errid = AB7_ERROR_MIXING_CONVERGENCE
-       write(errmess, '(4a)' ) ch10,&
- &     ' scfopt : ERROR - ',ch10,&
- &     '  Too much iterations required for Pulay algorithm (<50) !'
-diff -urN bigdft-abi-1.0.4.old/libABINIT/src/56_recipspace/m_ab6_kpoints.F90 bigdft-abi-1.0.4.new/libABINIT/src/56_recipspace/m_ab6_kpoints.F90
---- bigdft-abi-1.0.4.old/libABINIT/src/56_recipspace/m_ab6_kpoints.F90	2012-07-09 16:43:33.000000000 +0200
-+++ bigdft-abi-1.0.4.new/libABINIT/src/56_recipspace/m_ab6_kpoints.F90	1970-01-01 01:00:00.000000000 +0100
-@@ -1,281 +0,0 @@
--!* * Fortran90 source file *
--!*
--!* Copyright (C) 2008-2011 ABINIT Group (Damien Caliste)
--!* All rights reserved.
--!*
--!* This file is part of the ABINIT software package. For license information,
--!* please see the COPYING file in the top-level directory of the ABINIT source
--!* distribution.
--!*
--!*
--
--#if defined HAVE_CONFIG_H
--#include "config.inc"
--#endif
--
--module m_ab6_kpoints
--
--  use defs_basis
--  use m_ab6_symmetry
--
--  implicit none
--
--  private
--
--  logical, private, parameter :: AB_DBG = .false.
--
--  public :: kpoints_get_irreductible_zone
--
--  public :: kpoints_get_mp_k_grid
--  public :: kpoints_get_auto_k_grid
--
--  public :: kpoints_binding_mp_k_1
--  public :: kpoints_binding_mp_k_2
--  public :: kpoints_binding_auto_k_1
--  public :: kpoints_binding_auto_k_2
--
--contains
--
--  subroutine kpoints_get_irreductible_zone(irrzon, phnons, &
--       & n1, n2, n3, nsppol, nspden, symid, errno)
--
--
--!This section has been created automatically by the script Abilint (TD).
--!Do not modify the following lines by hand.
-- use interfaces_56_recipspace
--!End of the abilint section
--
--    integer, intent(in)   :: symid
--    integer, intent(in)   :: n1, n2, n3, nsppol, nspden
--    integer, intent(out)  :: irrzon(n1*n2*n3,2,(nspden/nsppol)-3*(nspden/4))
--    real(dp), intent(out) :: phnons(2,n1*n2*n3,(nspden/nsppol)-3*(nspden/4))
--    integer, intent(out)  :: errno
--
--    type(symmetry_type), pointer  :: sym
--
--    if (AB_DBG) write(std_err,*) "AB kpoints: call get irreductible zone."
--
--    errno = AB6_NO_ERROR
--    call symmetry_get_from_id(sym, symid, errno)
--    if (errno /= AB6_NO_ERROR) return
--
--    if (sym%withSpin /= nspden) then
--       errno = AB6_ERROR_ARG
--       return
--    end if
--
--    call irrzg(irrzon, nspden, nsppol, sym%nSym, n1, n2, n3, phnons, &
--         & sym%symAfm, sym%sym, sym%transNon)
--  end subroutine kpoints_get_irreductible_zone
--
--
--
--  subroutine kpoints_binding_mp_k_1(symid, nkpt, ngkpt, &
--       & kptrlatt, kptrlen, nshiftk, shiftk, errno)
--
--
--!This section has been created automatically by the script Abilint (TD).
--!Do not modify the following lines by hand.
-- use interfaces_56_recipspace
--!End of the abilint section
--
--    integer, intent(in)  :: symid
--    integer, intent(out) :: errno
--    integer, intent(in) :: ngkpt(3)
--    integer, intent(inout) :: nshiftk
--    real(dp), intent(inout) :: shiftk(3, 8)
--    real(dp), intent(out) :: kptrlen
--    integer, intent(out) :: kptrlatt(3,3)
--    integer, intent(out) :: nkpt
--
--    type(symmetry_type), pointer  :: sym
--    real(dp) :: kpt(3,1), wkpt(1)
--
--    if (AB_DBG) write(std_err,*) "AB symmetry: call get k grid1."
--
--    errno = AB6_NO_ERROR
--    call symmetry_get_from_id(sym, symid, errno)
--    if (errno /= AB6_NO_ERROR) return
--
--    ! First, compute the number of kpoints
--    kptrlatt(:,:) = 0
--    kptrlatt(1,1) = ngkpt(1)
--    kptrlatt(2,2) = ngkpt(2)
--    kptrlatt(3,3) = ngkpt(3)
--    kptrlen = 20.
--
--    call getkgrid(6, 1, kpt, 1, kptrlatt, kptrlen, &
--         & AB6_MAX_SYMMETRIES, 0, nkpt, nshiftk, sym%nSym, &
--         & sym%rprimd, shiftk, sym%symAfm, sym%sym, &
--         & sym%vacuum, wkpt)
--  end subroutine kpoints_binding_mp_k_1
--
--  subroutine kpoints_binding_mp_k_2(symid, nkpt, kpt, wkpt, &
--       & kptrlatt, kptrlen, nshiftk, shiftk, errno)
--
--
--!This section has been created automatically by the script Abilint (TD).
--!Do not modify the following lines by hand.
-- use interfaces_56_recipspace
--!End of the abilint section
--
--    integer, intent(in)  :: symid
--    integer, intent(out) :: errno
--    integer, intent(inout) :: nshiftk
--    real(dp), intent(inout) :: shiftk(3, 8)
--    integer, intent(in) :: nkpt
--    real(dp), intent(out) :: kpt(3,nkpt), wkpt(nkpt)
--    real(dp), intent(inout) :: kptrlen
--    integer, intent(inout) :: kptrlatt(3,3)
--
--    type(symmetry_type), pointer  :: sym
--    integer :: nkpt_
--
--    if (AB_DBG) write(std_err,*) "AB symmetry: call get k grid2."
--
--    errno = AB6_NO_ERROR
--    call symmetry_get_from_id(sym, symid, errno)
--    if (errno /= AB6_NO_ERROR) return
--
--    ! Then, we call it again to get the actual values for the k points.
--    call getkgrid(6, 1, kpt, 1, kptrlatt, kptrlen, &
--         & AB6_MAX_SYMMETRIES, nkpt, nkpt_, nshiftk, sym%nSym, &
--         & sym%rprimd, shiftk, sym%symAfm, sym%sym, &
--         & sym%vacuum, wkpt)
--  end subroutine kpoints_binding_mp_k_2
--
--
--  subroutine kpoints_get_mp_k_grid(symid, nkpt, kpt, wkpt, &
--       & ngkpt, nshiftk, shiftk, errno)
--
--    integer, intent(in)  :: symid
--    integer, intent(out) :: errno
--    integer, intent(in) :: ngkpt(3)
--    integer, intent(in) :: nshiftk
--    real(dp), intent(in) :: shiftk(3, nshiftk)
--    integer, intent(out) :: nkpt
--    real(dp), pointer :: kpt(:,:), wkpt(:)
--
--    real(dp) :: kptrlen
--    integer :: kptrlatt(3,3)
--    integer :: nshiftk_
--    real(dp) :: shiftk_(3, 8)
--
--    if (AB_DBG) write(std_err,*) "AB symmetry: call get k grid."
--
--    nshiftk_ = nshiftk
--    shiftk_(:,1:nshiftk_) = shiftk(:,:)
--
--    call kpoints_binding_mp_k_1(symid, nkpt, ngkpt, kptrlatt, kptrlen, &
--         & nshiftk_, shiftk_, errno)
--    if (errno /= AB6_NO_ERROR) return
--    allocate(kpt(3, nkpt))
--    allocate(wkpt(nkpt))
--    call kpoints_binding_mp_k_2(symid, nkpt, kpt, wkpt, &
--       & kptrlatt, kptrlen, nshiftk_, shiftk_, errno)
--  end subroutine kpoints_get_mp_k_grid
--
--
--
--  subroutine kpoints_binding_auto_k_1(symid, nkpt, kptrlatt, kptrlen, &
--       & nshiftk, shiftk, errno)
--
--
--!This section has been created automatically by the script Abilint (TD).
--!Do not modify the following lines by hand.
-- use interfaces_56_recipspace
--!End of the abilint section
--
--    integer, intent(in)  :: symid
--    integer, intent(out) :: errno
--    integer, intent(out) :: nkpt
--    real(dp), intent(inout) :: kptrlen
--    integer, intent(out) :: nshiftk
--    real(dp), intent(out) :: shiftk(3, 8)
--    integer, intent(out) :: kptrlatt(3,3)
--
--    type(symmetry_type), pointer  :: sym
--    real(dp), allocatable :: kpt(:,:), wkpt(:)
--
--    if (AB_DBG) write(std_err,*) "AB symmetry: call get auto k grid1."
--
--    errno = AB6_NO_ERROR
--    call symmetry_get_from_id(sym, symid, errno)
--    if (errno /= AB6_NO_ERROR) return
--
--    !  The parameters of the k lattice are not known, compute
--    !  kptrlatt, nshiftk, shiftk.
--    call testkgrid(sym%bravais,6,kptrlatt,kptrlen,&
--         & AB6_MAX_SYMMETRIES,nshiftk,sym%nSym,0,sym%rprimd,&
--         & shiftk,sym%symAfm,sym%sym,sym%vacuum)
--    if (AB_DBG) write(std_err,*) "AB symmetry: testkgrid -> kptrlatt=", kptrlatt
--
--    call getkgrid(6, 1, kpt, 1, kptrlatt, kptrlen, &
--         & AB6_MAX_SYMMETRIES, 0, nkpt, nshiftk, sym%nSym, &
--         & sym%rprimd, shiftk, sym%symAfm, sym%sym, &
--         & sym%vacuum, wkpt)
--    if (AB_DBG) write(std_err,*) "AB symmetry: getkgrid -> nkpt=", nkpt
--  end subroutine kpoints_binding_auto_k_1
--
--
--  subroutine kpoints_binding_auto_k_2(symid, nkpt, kpt, wkpt, kptrlatt, kptrlen, &
--       & nshiftk, shiftk, errno)
--
--
--!This section has been created automatically by the script Abilint (TD).
--!Do not modify the following lines by hand.
-- use interfaces_56_recipspace
--!End of the abilint section
--
--    integer, intent(in)  :: symid
--    integer, intent(out) :: errno
--    integer, intent(in) :: nkpt
--    real(dp), intent(out) :: kpt(3,nkpt), wkpt(nkpt)
--    real(dp), intent(inout) :: kptrlen
--    integer, intent(inout) :: nshiftk
--    real(dp), intent(inout) :: shiftk(3, 8)
--    integer, intent(inout) :: kptrlatt(3,3)
--
--    type(symmetry_type), pointer  :: sym
--    integer :: nkpt_
--
--    if (AB_DBG) write(std_err,*) "AB symmetry: call get auto k grid2."
--
--    errno = AB6_NO_ERROR
--    call symmetry_get_from_id(sym, symid, errno)
--    if (errno /= AB6_NO_ERROR) return
--
--    ! Then, we call it again to get the actual values for the k points.
--    call getkgrid(6, 1, kpt, 1, kptrlatt, kptrlen, &
--         & AB6_MAX_SYMMETRIES, nkpt, nkpt_, nshiftk, sym%nSym, &
--         & sym%rprimd, shiftk, sym%symAfm, sym%sym, &
--         & sym%vacuum, wkpt)
--  end subroutine kpoints_binding_auto_k_2
--
--  subroutine kpoints_get_auto_k_grid(symid, nkpt, kpt, wkpt, &
--       & kptrlen, errno)
--
--    integer, intent(in)  :: symid
--    integer, intent(out) :: errno
--    integer, intent(out) :: nkpt
--    real(dp), intent(in) :: kptrlen
--    real(dp), pointer :: kpt(:,:), wkpt(:)
--
--    real(dp) :: kptrlen_
--    integer :: kptrlatt(3,3)
--    integer :: nshiftk
--    real(dp) :: shiftk(3, 8)
--
--    if (AB_DBG) write(std_err,*) "AB symmetry: call get auto k grid."
--
--    kptrlen_ = kptrlen
--    call kpoints_binding_auto_k_1(symid, nkpt, kptrlatt, kptrlen_, &
--       & nshiftk, shiftk, errno)
--    if (errno /= AB6_NO_ERROR) return
--    allocate(kpt(3, nkpt))
--    allocate(wkpt(nkpt))
--    call kpoints_binding_auto_k_2(symid, nkpt, kpt, wkpt, kptrlatt, kptrlen_, &
--       & nshiftk, shiftk, errno)
--  end subroutine kpoints_get_auto_k_grid
--
--end module m_ab6_kpoints
-diff -urN bigdft-abi-1.0.4.old/libABINIT/src/56_recipspace/m_ab7_kpoints.F90 bigdft-abi-1.0.4.new/libABINIT/src/56_recipspace/m_ab7_kpoints.F90
---- bigdft-abi-1.0.4.old/libABINIT/src/56_recipspace/m_ab7_kpoints.F90	1970-01-01 01:00:00.000000000 +0100
-+++ bigdft-abi-1.0.4.new/libABINIT/src/56_recipspace/m_ab7_kpoints.F90	2013-06-11 16:51:00.000000000 +0200
-@@ -0,0 +1,281 @@
-+!* * Fortran90 source file *
-+!*
-+!* Copyright (C) 2008-2011 ABINIT Group (Damien Caliste)
-+!* All rights reserved.
-+!*
-+!* This file is part of the ABINIT software package. For license information,
-+!* please see the COPYING file in the top-level directory of the ABINIT source
-+!* distribution.
-+!*
-+!*
-+
-+#if defined HAVE_CONFIG_H
-+#include "config.inc"
-+#endif
-+
-+module m_ab7_kpoints
-+
-+  use defs_basis
-+  use m_ab7_symmetry
-+
-+  implicit none
-+
-+  private
-+
-+  logical, private, parameter :: AB_DBG = .false.
-+
-+  public :: kpoints_get_irreductible_zone
-+
-+  public :: kpoints_get_mp_k_grid
-+  public :: kpoints_get_auto_k_grid
-+
-+  public :: kpoints_binding_mp_k_1
-+  public :: kpoints_binding_mp_k_2
-+  public :: kpoints_binding_auto_k_1
-+  public :: kpoints_binding_auto_k_2
-+
-+contains
-+
-+  subroutine kpoints_get_irreductible_zone(irrzon, phnons, &
-+       & n1, n2, n3, nsppol, nspden, symid, errno)
-+
-+
-+!This section has been created automatically by the script Abilint (TD).
-+!Do not modify the following lines by hand.
-+ use interfaces_56_recipspace
-+!End of the abilint section
-+
-+    integer, intent(in)   :: symid
-+    integer, intent(in)   :: n1, n2, n3, nsppol, nspden
-+    integer, intent(out)  :: irrzon(n1*n2*n3,2,(nspden/nsppol)-3*(nspden/4))
-+    real(dp), intent(out) :: phnons(2,n1*n2*n3,(nspden/nsppol)-3*(nspden/4))
-+    integer, intent(out)  :: errno
-+
-+    type(symmetry_type), pointer  :: sym
-+
-+    if (AB_DBG) write(std_err,*) "AB kpoints: call get irreductible zone."
-+
-+    errno = AB7_NO_ERROR
-+    call symmetry_get_from_id(sym, symid, errno)
-+    if (errno /= AB7_NO_ERROR) return
-+
-+    if (sym%withSpin /= nspden) then
-+       errno = AB7_ERROR_ARG
-+       return
-+    end if
-+
-+    call irrzg(irrzon, nspden, nsppol, sym%nSym, n1, n2, n3, phnons, &
-+         & sym%symAfm, sym%sym, sym%transNon)
-+  end subroutine kpoints_get_irreductible_zone
-+
-+
-+
-+  subroutine kpoints_binding_mp_k_1(symid, nkpt, ngkpt, &
-+       & kptrlatt, kptrlen, nshiftk, shiftk, errno)
-+
-+
-+!This section has been created automatically by the script Abilint (TD).
-+!Do not modify the following lines by hand.
-+ use interfaces_56_recipspace
-+!End of the abilint section
-+
-+    integer, intent(in)  :: symid
-+    integer, intent(out) :: errno
-+    integer, intent(in) :: ngkpt(3)
-+    integer, intent(inout) :: nshiftk
-+    real(dp), intent(inout) :: shiftk(3, 8)
-+    real(dp), intent(out) :: kptrlen
-+    integer, intent(out) :: kptrlatt(3,3)
-+    integer, intent(out) :: nkpt
-+
-+    type(symmetry_type), pointer  :: sym
-+    real(dp) :: kpt(3,1), wkpt(1)
-+
-+    if (AB_DBG) write(std_err,*) "AB symmetry: call get k grid1."
-+
-+    errno = AB7_NO_ERROR
-+    call symmetry_get_from_id(sym, symid, errno)
-+    if (errno /= AB7_NO_ERROR) return
-+
-+    ! First, compute the number of kpoints
-+    kptrlatt(:,:) = 0
-+    kptrlatt(1,1) = ngkpt(1)
-+    kptrlatt(2,2) = ngkpt(2)
-+    kptrlatt(3,3) = ngkpt(3)
-+    kptrlen = 20.
-+
-+    call getkgrid(6, 1, kpt, 1, kptrlatt, kptrlen, &
-+         & AB7_MAX_SYMMETRIES, 0, nkpt, nshiftk, sym%nSym, &
-+         & sym%rprimd, shiftk, sym%symAfm, sym%sym, &
-+         & sym%vacuum, wkpt)
-+  end subroutine kpoints_binding_mp_k_1
-+
-+  subroutine kpoints_binding_mp_k_2(symid, nkpt, kpt, wkpt, &
-+       & kptrlatt, kptrlen, nshiftk, shiftk, errno)
-+
-+
-+!This section has been created automatically by the script Abilint (TD).
-+!Do not modify the following lines by hand.
-+ use interfaces_56_recipspace
-+!End of the abilint section
-+
-+    integer, intent(in)  :: symid
-+    integer, intent(out) :: errno
-+    integer, intent(inout) :: nshiftk
-+    real(dp), intent(inout) :: shiftk(3, 8)
-+    integer, intent(in) :: nkpt
-+    real(dp), intent(out) :: kpt(3,nkpt), wkpt(nkpt)
-+    real(dp), intent(inout) :: kptrlen
-+    integer, intent(inout) :: kptrlatt(3,3)
-+
-+    type(symmetry_type), pointer  :: sym
-+    integer :: nkpt_
-+
-+    if (AB_DBG) write(std_err,*) "AB symmetry: call get k grid2."
-+
-+    errno = AB7_NO_ERROR
-+    call symmetry_get_from_id(sym, symid, errno)
-+    if (errno /= AB7_NO_ERROR) return
-+
-+    ! Then, we call it again to get the actual values for the k points.
-+    call getkgrid(6, 1, kpt, 1, kptrlatt, kptrlen, &
-+         & AB7_MAX_SYMMETRIES, nkpt, nkpt_, nshiftk, sym%nSym, &
-+         & sym%rprimd, shiftk, sym%symAfm, sym%sym, &
-+         & sym%vacuum, wkpt)
-+  end subroutine kpoints_binding_mp_k_2
-+
-+
-+  subroutine kpoints_get_mp_k_grid(symid, nkpt, kpt, wkpt, &
-+       & ngkpt, nshiftk, shiftk, errno)
-+
-+    integer, intent(in)  :: symid
-+    integer, intent(out) :: errno
-+    integer, intent(in) :: ngkpt(3)
-+    integer, intent(in) :: nshiftk
-+    real(dp), intent(in) :: shiftk(3, nshiftk)
-+    integer, intent(out) :: nkpt
-+    real(dp), pointer :: kpt(:,:), wkpt(:)
-+
-+    real(dp) :: kptrlen
-+    integer :: kptrlatt(3,3)
-+    integer :: nshiftk_
-+    real(dp) :: shiftk_(3, 8)
-+
-+    if (AB_DBG) write(std_err,*) "AB symmetry: call get k grid."
-+
-+    nshiftk_ = nshiftk
-+    shiftk_(:,1:nshiftk_) = shiftk(:,:)
-+
-+    call kpoints_binding_mp_k_1(symid, nkpt, ngkpt, kptrlatt, kptrlen, &
-+         & nshiftk_, shiftk_, errno)
-+    if (errno /= AB7_NO_ERROR) return
-+    allocate(kpt(3, nkpt))
-+    allocate(wkpt(nkpt))
-+    call kpoints_binding_mp_k_2(symid, nkpt, kpt, wkpt, &
-+       & kptrlatt, kptrlen, nshiftk_, shiftk_, errno)
-+  end subroutine kpoints_get_mp_k_grid
-+
-+
-+
-+  subroutine kpoints_binding_auto_k_1(symid, nkpt, kptrlatt, kptrlen, &
-+       & nshiftk, shiftk, errno)
-+
-+
-+!This section has been created automatically by the script Abilint (TD).
-+!Do not modify the following lines by hand.
-+ use interfaces_56_recipspace
-+!End of the abilint section
-+
-+    integer, intent(in)  :: symid
-+    integer, intent(out) :: errno
-+    integer, intent(out) :: nkpt
-+    real(dp), intent(inout) :: kptrlen
-+    integer, intent(out) :: nshiftk
-+    real(dp), intent(out) :: shiftk(3, 8)
-+    integer, intent(out) :: kptrlatt(3,3)
-+
-+    type(symmetry_type), pointer  :: sym
-+    real(dp), allocatable :: kpt(:,:), wkpt(:)
-+
-+    if (AB_DBG) write(std_err,*) "AB symmetry: call get auto k grid1."
-+
-+    errno = AB7_NO_ERROR
-+    call symmetry_get_from_id(sym, symid, errno)
-+    if (errno /= AB7_NO_ERROR) return
-+
-+    !  The parameters of the k lattice are not known, compute
-+    !  kptrlatt, nshiftk, shiftk.
-+    call testkgrid(sym%bravais,6,kptrlatt,kptrlen,&
-+         & AB7_MAX_SYMMETRIES,nshiftk,sym%nSym,0,sym%rprimd,&
-+         & shiftk,sym%symAfm,sym%sym,sym%vacuum)
-+    if (AB_DBG) write(std_err,*) "AB symmetry: testkgrid -> kptrlatt=", kptrlatt
-+
-+    call getkgrid(6, 1, kpt, 1, kptrlatt, kptrlen, &
-+         & AB7_MAX_SYMMETRIES, 0, nkpt, nshiftk, sym%nSym, &
-+         & sym%rprimd, shiftk, sym%symAfm, sym%sym, &
-+         & sym%vacuum, wkpt)
-+    if (AB_DBG) write(std_err,*) "AB symmetry: getkgrid -> nkpt=", nkpt
-+  end subroutine kpoints_binding_auto_k_1
-+
-+
-+  subroutine kpoints_binding_auto_k_2(symid, nkpt, kpt, wkpt, kptrlatt, kptrlen, &
-+       & nshiftk, shiftk, errno)
-+
-+
-+!This section has been created automatically by the script Abilint (TD).
-+!Do not modify the following lines by hand.
-+ use interfaces_56_recipspace
-+!End of the abilint section
-+
-+    integer, intent(in)  :: symid
-+    integer, intent(out) :: errno
-+    integer, intent(in) :: nkpt
-+    real(dp), intent(out) :: kpt(3,nkpt), wkpt(nkpt)
-+    real(dp), intent(inout) :: kptrlen
-+    integer, intent(inout) :: nshiftk
-+    real(dp), intent(inout) :: shiftk(3, 8)
-+    integer, intent(inout) :: kptrlatt(3,3)
-+
-+    type(symmetry_type), pointer  :: sym
-+    integer :: nkpt_
-+
-+    if (AB_DBG) write(std_err,*) "AB symmetry: call get auto k grid2."
-+
-+    errno = AB7_NO_ERROR
-+    call symmetry_get_from_id(sym, symid, errno)
-+    if (errno /= AB7_NO_ERROR) return
-+
-+    ! Then, we call it again to get the actual values for the k points.
-+    call getkgrid(6, 1, kpt, 1, kptrlatt, kptrlen, &
-+         & AB7_MAX_SYMMETRIES, nkpt, nkpt_, nshiftk, sym%nSym, &
-+         & sym%rprimd, shiftk, sym%symAfm, sym%sym, &
-+         & sym%vacuum, wkpt)
-+  end subroutine kpoints_binding_auto_k_2
-+
-+  subroutine kpoints_get_auto_k_grid(symid, nkpt, kpt, wkpt, &
-+       & kptrlen, errno)
-+
-+    integer, intent(in)  :: symid
-+    integer, intent(out) :: errno
-+    integer, intent(out) :: nkpt
-+    real(dp), intent(in) :: kptrlen
-+    real(dp), pointer :: kpt(:,:), wkpt(:)
-+
-+    real(dp) :: kptrlen_
-+    integer :: kptrlatt(3,3)
-+    integer :: nshiftk
-+    real(dp) :: shiftk(3, 8)
-+
-+    if (AB_DBG) write(std_err,*) "AB symmetry: call get auto k grid."
-+
-+    kptrlen_ = kptrlen
-+    call kpoints_binding_auto_k_1(symid, nkpt, kptrlatt, kptrlen_, &
-+       & nshiftk, shiftk, errno)
-+    if (errno /= AB7_NO_ERROR) return
-+    allocate(kpt(3, nkpt))
-+    allocate(wkpt(nkpt))
-+    call kpoints_binding_auto_k_2(symid, nkpt, kpt, wkpt, kptrlatt, kptrlen_, &
-+       & nshiftk, shiftk, errno)
-+  end subroutine kpoints_get_auto_k_grid
-+
-+end module m_ab7_kpoints
-diff -urN bigdft-abi-1.0.4.old/libABINIT/src/72_geomoptim/ab6_moldyn.F90 bigdft-abi-1.0.4.new/libABINIT/src/72_geomoptim/ab6_moldyn.F90
---- bigdft-abi-1.0.4.old/libABINIT/src/72_geomoptim/ab6_moldyn.F90	2012-07-09 16:43:33.000000000 +0200
-+++ bigdft-abi-1.0.4.new/libABINIT/src/72_geomoptim/ab6_moldyn.F90	1970-01-01 01:00:00.000000000 +0100
-@@ -1,42 +0,0 @@
--module ab6_moldyn
--
--  use defs_basis
--
--  implicit none
--
--  interface
--     subroutine scfloop_main(acell, epot, fcart, grad, itime, me, natom, rprimd, xred)
--       use defs_basis
--
--       integer, intent(in) :: natom, itime, me
--       real(dp), intent(out) :: epot
--       real(dp), intent(in) :: acell(3)
--       real(dp), intent(in) :: rprimd(3,3), xred(3,natom)
--       real(dp), intent(out) :: fcart(3, natom), grad(3, natom)
--     end subroutine scfloop_main
--  end interface
--
--  interface
--     subroutine scfloop_output(acell, epot, ekin, fred, itime, me, natom, rprimd, vel, xred)
--       use defs_basis
--
--       integer, intent(in) :: natom, itime, me
--       real(dp), intent(in) :: epot, ekin
--       real(dp), intent(in) :: acell(3)
--       real(dp), intent(in) :: rprimd(3,3), xred(3,natom)
--       real(dp), intent(in) :: fred(3, natom), vel(3, natom)
--     end subroutine scfloop_output
--  end interface
--
--contains
--
--  include "velocity_verlet.F90"
--  include "quenched.F90"
--  include "langevin.F90"
--  include "nose.F90"
--  include "isokinetic.F90"
--  include "isotemp.F90"
--  include "isothermal.F90"
--  include "moldyn.F90"
--
--end module ab6_moldyn
-diff -urN bigdft-abi-1.0.4.old/libABINIT/src/72_geomoptim/ab7_moldyn.F90 bigdft-abi-1.0.4.new/libABINIT/src/72_geomoptim/ab7_moldyn.F90
---- bigdft-abi-1.0.4.old/libABINIT/src/72_geomoptim/ab7_moldyn.F90	1970-01-01 01:00:00.000000000 +0100
-+++ bigdft-abi-1.0.4.new/libABINIT/src/72_geomoptim/ab7_moldyn.F90	2013-06-11 16:51:00.000000000 +0200
-@@ -0,0 +1,42 @@
-+module ab7_moldyn
-+
-+  use defs_basis
-+
-+  implicit none
-+
-+  interface
-+     subroutine scfloop_main(acell, epot, fcart, grad, itime, me, natom, rprimd, xred)
-+       use defs_basis
-+
-+       integer, intent(in) :: natom, itime, me
-+       real(dp), intent(out) :: epot
-+       real(dp), intent(in) :: acell(3)
-+       real(dp), intent(in) :: rprimd(3,3), xred(3,natom)
-+       real(dp), intent(out) :: fcart(3, natom), grad(3, natom)
-+     end subroutine scfloop_main
-+  end interface
-+
-+  interface
-+     subroutine scfloop_output(acell, epot, ekin, fred, itime, me, natom, rprimd, vel, xred)
-+       use defs_basis
-+
-+       integer, intent(in) :: natom, itime, me
-+       real(dp), intent(in) :: epot, ekin
-+       real(dp), intent(in) :: acell(3)
-+       real(dp), intent(in) :: rprimd(3,3), xred(3,natom)
-+       real(dp), intent(in) :: fred(3, natom), vel(3, natom)
-+     end subroutine scfloop_output
-+  end interface
-+
-+contains
-+
-+  include "velocity_verlet.F90"
-+  include "quenched.F90"
-+  include "langevin.F90"
-+  include "nose.F90"
-+  include "isokinetic.F90"
-+  include "isotemp.F90"
-+  include "isothermal.F90"
-+  include "moldyn.F90"
-+
-+end module ab7_moldyn
-diff -urN bigdft-abi-1.0.4.old/libABINIT/src/Makefile.am bigdft-abi-1.0.4.new/libABINIT/src/Makefile.am
---- bigdft-abi-1.0.4.old/libABINIT/src/Makefile.am	2012-11-08 11:12:57.000000000 +0100
-+++ bigdft-abi-1.0.4.new/libABINIT/src/Makefile.am	2013-06-11 16:51:00.000000000 +0200
-@@ -85,7 +85,7 @@
- 	42_geometry/getspinrot.F90 \
- 	42_geometry/gridgcart.F90 \
- 	42_geometry/holocell.F90 \
--	42_geometry/m_ab6_symmetry.F90 \
-+	42_geometry/m_ab7_symmetry.F90 \
- 	42_geometry/metric.F90 \
- 	42_geometry/mkrdim.F90 \
- 	42_geometry/operat.F90 \
-@@ -128,14 +128,14 @@
- 	56_mixing/dotprodm_vn.F90 \
- 	56_mixing/findminscf.F90 \
- 	56_mixing/interfaces_56_mixing.F90 \
--	56_mixing/m_ab6_mixing.F90 \
-+	56_mixing/m_ab7_mixing.F90 \
- 	56_mixing/scfcge.F90 \
- 	56_mixing/scfeig.F90 \
- 	56_mixing/scfopt.F90 \
- 	56_mixing/sqnormm_v.F90 \
- 	56_recipspace/interfaces_56_recipspace.F90 \
- 	56_recipspace/irrzg.F90 \
--	56_recipspace/m_ab6_kpoints.F90 \
-+	56_recipspace/m_ab7_kpoints.F90 \
- 	56_recipspace/getkgrid.F90 \
- 	56_recipspace/smpbz.F90 \
- 	56_recipspace/symkpt.F90 \
-@@ -159,7 +159,7 @@
-         67_common/ewald2.F90 \
- 	67_common/fconv.F90 \
- 	67_common/prtxvf.F90 \
--	72_geomoptim/ab6_moldyn.F90 \
-+	72_geomoptim/ab7_moldyn.F90 \
- 	72_geomoptim/xfpack.F90
- 
- CLEANFILES = mpif.h *.@MODULE_EXT@
-diff -urN bigdft-abi-1.0.4.old/libABINIT/src/Makefile.in bigdft-abi-1.0.4.new/libABINIT/src/Makefile.in
---- bigdft-abi-1.0.4.old/libABINIT/src/Makefile.in	2013-01-28 14:39:34.000000000 +0100
-+++ bigdft-abi-1.0.4.new/libABINIT/src/Makefile.in	2013-06-11 16:51:00.000000000 +0200
-@@ -91,7 +91,7 @@
- 	gensymshub4.$(OBJEXT) gensymshub.$(OBJEXT) \
- 	gensymspgr.$(OBJEXT) getptgroupma.$(OBJEXT) \
- 	getspinrot.$(OBJEXT) gridgcart.$(OBJEXT) holocell.$(OBJEXT) \
--	m_ab6_symmetry.$(OBJEXT) metric.$(OBJEXT) mkrdim.$(OBJEXT) \
-+	m_ab7_symmetry.$(OBJEXT) metric.$(OBJEXT) mkrdim.$(OBJEXT) \
- 	operat.$(OBJEXT) prtspgroup.$(OBJEXT) ptgmadata.$(OBJEXT) \
- 	smallprim.$(OBJEXT) spgdata.$(OBJEXT) strainsym.$(OBJEXT) \
- 	strconv.$(OBJEXT) stresssym.$(OBJEXT) sym2cart.$(OBJEXT) \
-@@ -106,10 +106,10 @@
- 	symzat.$(OBJEXT) xredxcart.$(OBJEXT) defs_abitypes.$(OBJEXT) \
- 	aprxdr.$(OBJEXT) dotprodm_v.$(OBJEXT) dotprodm_vn.$(OBJEXT) \
- 	findminscf.$(OBJEXT) interfaces_56_mixing.$(OBJEXT) \
--	m_ab6_mixing.$(OBJEXT) scfcge.$(OBJEXT) scfeig.$(OBJEXT) \
-+	m_ab7_mixing.$(OBJEXT) scfcge.$(OBJEXT) scfeig.$(OBJEXT) \
- 	scfopt.$(OBJEXT) sqnormm_v.$(OBJEXT) \
- 	interfaces_56_recipspace.$(OBJEXT) irrzg.$(OBJEXT) \
--	m_ab6_kpoints.$(OBJEXT) getkgrid.$(OBJEXT) smpbz.$(OBJEXT) \
-+	m_ab7_kpoints.$(OBJEXT) getkgrid.$(OBJEXT) smpbz.$(OBJEXT) \
- 	symkpt.$(OBJEXT) testkgrid.$(OBJEXT) \
- 	interfaces_56_xc.$(OBJEXT) drivexc.$(OBJEXT) invcb.$(OBJEXT) \
- 	mkdenpos.$(OBJEXT) m_libxc_functionals.$(OBJEXT) \
-@@ -117,7 +117,7 @@
- 	xclb.$(OBJEXT) xcpbe.$(OBJEXT) xcpzca.$(OBJEXT) \
- 	xcspol.$(OBJEXT) xctetr.$(OBJEXT) xcwign.$(OBJEXT) \
- 	xcxalp.$(OBJEXT) ewald.$(OBJEXT) ewald2.$(OBJEXT) \
--	fconv.$(OBJEXT) prtxvf.$(OBJEXT) ab6_moldyn.$(OBJEXT) \
-+	fconv.$(OBJEXT) prtxvf.$(OBJEXT) ab7_moldyn.$(OBJEXT) \
- 	xfpack.$(OBJEXT)
- libabinit_a_OBJECTS = $(am_libabinit_a_OBJECTS)
- DEFAULT_INCLUDES = -I.@am__isrc@ -I$(top_builddir)
-@@ -352,7 +352,7 @@
- 	42_geometry/getspinrot.F90 \
- 	42_geometry/gridgcart.F90 \
- 	42_geometry/holocell.F90 \
--	42_geometry/m_ab6_symmetry.F90 \
-+	42_geometry/m_ab7_symmetry.F90 \
- 	42_geometry/metric.F90 \
- 	42_geometry/mkrdim.F90 \
- 	42_geometry/operat.F90 \
-@@ -395,14 +395,14 @@
- 	56_mixing/dotprodm_vn.F90 \
- 	56_mixing/findminscf.F90 \
- 	56_mixing/interfaces_56_mixing.F90 \
--	56_mixing/m_ab6_mixing.F90 \
-+	56_mixing/m_ab7_mixing.F90 \
- 	56_mixing/scfcge.F90 \
- 	56_mixing/scfeig.F90 \
- 	56_mixing/scfopt.F90 \
- 	56_mixing/sqnormm_v.F90 \
- 	56_recipspace/interfaces_56_recipspace.F90 \
- 	56_recipspace/irrzg.F90 \
--	56_recipspace/m_ab6_kpoints.F90 \
-+	56_recipspace/m_ab7_kpoints.F90 \
- 	56_recipspace/getkgrid.F90 \
- 	56_recipspace/smpbz.F90 \
- 	56_recipspace/symkpt.F90 \
-@@ -426,7 +426,7 @@
-         67_common/ewald2.F90 \
- 	67_common/fconv.F90 \
- 	67_common/prtxvf.F90 \
--	72_geomoptim/ab6_moldyn.F90 \
-+	72_geomoptim/ab7_moldyn.F90 \
- 	72_geomoptim/xfpack.F90
- 
- CLEANFILES = mpif.h *.@MODULE_EXT@
-@@ -633,8 +633,8 @@
- holocell.obj: 42_geometry/holocell.F90
- 	$(FC) $(DEFS) $(DEFAULT_INCLUDES) $(INCLUDES) $(AM_CPPFLAGS) $(CPPFLAGS) $(AM_FCFLAGS) $(FCFLAGS) -c -o holocell.obj `if test -f '42_geometry/holocell.F90'; then $(CYGPATH_W) '42_geometry/holocell.F90'; else $(CYGPATH_W) '$(srcdir)/42_geometry/holocell.F90'; fi`
- 
--m_ab6_symmetry.obj: 42_geometry/m_ab6_symmetry.F90
--	$(FC) $(DEFS) $(DEFAULT_INCLUDES) $(INCLUDES) $(AM_CPPFLAGS) $(CPPFLAGS) $(AM_FCFLAGS) $(FCFLAGS) -c -o m_ab6_symmetry.obj `if test -f '42_geometry/m_ab6_symmetry.F90'; then $(CYGPATH_W) '42_geometry/m_ab6_symmetry.F90'; else $(CYGPATH_W) '$(srcdir)/42_geometry/m_ab6_symmetry.F90'; fi`
-+m_ab7_symmetry.obj: 42_geometry/m_ab7_symmetry.F90
-+	$(FC) $(DEFS) $(DEFAULT_INCLUDES) $(INCLUDES) $(AM_CPPFLAGS) $(CPPFLAGS) $(AM_FCFLAGS) $(FCFLAGS) -c -o m_ab7_symmetry.obj `if test -f '42_geometry/m_ab7_symmetry.F90'; then $(CYGPATH_W) '42_geometry/m_ab7_symmetry.F90'; else $(CYGPATH_W) '$(srcdir)/42_geometry/m_ab7_symmetry.F90'; fi`
- 
- metric.obj: 42_geometry/metric.F90
- 	$(FC) $(DEFS) $(DEFAULT_INCLUDES) $(INCLUDES) $(AM_CPPFLAGS) $(CPPFLAGS) $(AM_FCFLAGS) $(FCFLAGS) -c -o metric.obj `if test -f '42_geometry/metric.F90'; then $(CYGPATH_W) '42_geometry/metric.F90'; else $(CYGPATH_W) '$(srcdir)/42_geometry/metric.F90'; fi`
-@@ -762,8 +762,8 @@
- interfaces_56_mixing.obj: 56_mixing/interfaces_56_mixing.F90
- 	$(FC) $(DEFS) $(DEFAULT_INCLUDES) $(INCLUDES) $(AM_CPPFLAGS) $(CPPFLAGS) $(AM_FCFLAGS) $(FCFLAGS) -c -o interfaces_56_mixing.obj `if test -f '56_mixing/interfaces_56_mixing.F90'; then $(CYGPATH_W) '56_mixing/interfaces_56_mixing.F90'; else $(CYGPATH_W) '$(srcdir)/56_mixing/interfaces_56_mixing.F90'; fi`
- 
--m_ab6_mixing.obj: 56_mixing/m_ab6_mixing.F90
--	$(FC) $(DEFS) $(DEFAULT_INCLUDES) $(INCLUDES) $(AM_CPPFLAGS) $(CPPFLAGS) $(AM_FCFLAGS) $(FCFLAGS) -c -o m_ab6_mixing.obj `if test -f '56_mixing/m_ab6_mixing.F90'; then $(CYGPATH_W) '56_mixing/m_ab6_mixing.F90'; else $(CYGPATH_W) '$(srcdir)/56_mixing/m_ab6_mixing.F90'; fi`
-+m_ab7_mixing.obj: 56_mixing/m_ab7_mixing.F90
-+	$(FC) $(DEFS) $(DEFAULT_INCLUDES) $(INCLUDES) $(AM_CPPFLAGS) $(CPPFLAGS) $(AM_FCFLAGS) $(FCFLAGS) -c -o m_ab7_mixing.obj `if test -f '56_mixing/m_ab7_mixing.F90'; then $(CYGPATH_W) '56_mixing/m_ab7_mixing.F90'; else $(CYGPATH_W) '$(srcdir)/56_mixing/m_ab7_mixing.F90'; fi`
- 
- scfcge.obj: 56_mixing/scfcge.F90
- 	$(FC) $(DEFS) $(DEFAULT_INCLUDES) $(INCLUDES) $(AM_CPPFLAGS) $(CPPFLAGS) $(AM_FCFLAGS) $(FCFLAGS) -c -o scfcge.obj `if test -f '56_mixing/scfcge.F90'; then $(CYGPATH_W) '56_mixing/scfcge.F90'; else $(CYGPATH_W) '$(srcdir)/56_mixing/scfcge.F90'; fi`
-@@ -783,8 +783,8 @@
- irrzg.obj: 56_recipspace/irrzg.F90
- 	$(FC) $(DEFS) $(DEFAULT_INCLUDES) $(INCLUDES) $(AM_CPPFLAGS) $(CPPFLAGS) $(AM_FCFLAGS) $(FCFLAGS) -c -o irrzg.obj `if test -f '56_recipspace/irrzg.F90'; then $(CYGPATH_W) '56_recipspace/irrzg.F90'; else $(CYGPATH_W) '$(srcdir)/56_recipspace/irrzg.F90'; fi`
- 
--m_ab6_kpoints.obj: 56_recipspace/m_ab6_kpoints.F90
--	$(FC) $(DEFS) $(DEFAULT_INCLUDES) $(INCLUDES) $(AM_CPPFLAGS) $(CPPFLAGS) $(AM_FCFLAGS) $(FCFLAGS) -c -o m_ab6_kpoints.obj `if test -f '56_recipspace/m_ab6_kpoints.F90'; then $(CYGPATH_W) '56_recipspace/m_ab6_kpoints.F90'; else $(CYGPATH_W) '$(srcdir)/56_recipspace/m_ab6_kpoints.F90'; fi`
-+m_ab7_kpoints.obj: 56_recipspace/m_ab7_kpoints.F90
-+	$(FC) $(DEFS) $(DEFAULT_INCLUDES) $(INCLUDES) $(AM_CPPFLAGS) $(CPPFLAGS) $(AM_FCFLAGS) $(FCFLAGS) -c -o m_ab7_kpoints.obj `if test -f '56_recipspace/m_ab7_kpoints.F90'; then $(CYGPATH_W) '56_recipspace/m_ab7_kpoints.F90'; else $(CYGPATH_W) '$(srcdir)/56_recipspace/m_ab7_kpoints.F90'; fi`
- 
- getkgrid.obj: 56_recipspace/getkgrid.F90
- 	$(FC) $(DEFS) $(DEFAULT_INCLUDES) $(INCLUDES) $(AM_CPPFLAGS) $(CPPFLAGS) $(AM_FCFLAGS) $(FCFLAGS) -c -o getkgrid.obj `if test -f '56_recipspace/getkgrid.F90'; then $(CYGPATH_W) '56_recipspace/getkgrid.F90'; else $(CYGPATH_W) '$(srcdir)/56_recipspace/getkgrid.F90'; fi`
-@@ -855,8 +855,8 @@
- prtxvf.obj: 67_common/prtxvf.F90
- 	$(FC) $(DEFS) $(DEFAULT_INCLUDES) $(INCLUDES) $(AM_CPPFLAGS) $(CPPFLAGS) $(AM_FCFLAGS) $(FCFLAGS) -c -o prtxvf.obj `if test -f '67_common/prtxvf.F90'; then $(CYGPATH_W) '67_common/prtxvf.F90'; else $(CYGPATH_W) '$(srcdir)/67_common/prtxvf.F90'; fi`
- 
--ab6_moldyn.obj: 72_geomoptim/ab6_moldyn.F90
--	$(FC) $(DEFS) $(DEFAULT_INCLUDES) $(INCLUDES) $(AM_CPPFLAGS) $(CPPFLAGS) $(AM_FCFLAGS) $(FCFLAGS) -c -o ab6_moldyn.obj `if test -f '72_geomoptim/ab6_moldyn.F90'; then $(CYGPATH_W) '72_geomoptim/ab6_moldyn.F90'; else $(CYGPATH_W) '$(srcdir)/72_geomoptim/ab6_moldyn.F90'; fi`
-+ab7_moldyn.obj: 72_geomoptim/ab7_moldyn.F90
-+	$(FC) $(DEFS) $(DEFAULT_INCLUDES) $(INCLUDES) $(AM_CPPFLAGS) $(CPPFLAGS) $(AM_FCFLAGS) $(FCFLAGS) -c -o ab7_moldyn.obj `if test -f '72_geomoptim/ab7_moldyn.F90'; then $(CYGPATH_W) '72_geomoptim/ab7_moldyn.F90'; else $(CYGPATH_W) '$(srcdir)/72_geomoptim/ab7_moldyn.F90'; fi`
- 
- xfpack.obj: 72_geomoptim/xfpack.F90
- 	$(FC) $(DEFS) $(DEFAULT_INCLUDES) $(INCLUDES) $(AM_CPPFLAGS) $(CPPFLAGS) $(AM_FCFLAGS) $(FCFLAGS) -c -o xfpack.obj `if test -f '72_geomoptim/xfpack.F90'; then $(CYGPATH_W) '72_geomoptim/xfpack.F90'; else $(CYGPATH_W) '$(srcdir)/72_geomoptim/xfpack.F90'; fi`
-@@ -1268,11 +1268,11 @@
- 	interfaces_42_geometry.o
- 	$(PPFCCOMPILE) -c -o symptgroup.o `test -f '42_geometry/symptgroup.F90' || echo '$(srcdir)/'`42_geometry/symptgroup.F90
- 
--m_ab6_symmetry.o: 42_geometry/m_ab6_symmetry.F90 \
-+m_ab7_symmetry.o: 42_geometry/m_ab7_symmetry.F90 \
- 	defs_basis.o \
- 	interfaces_32_util.o \
- 	interfaces_42_geometry.o
--	$(PPFCCOMPILE) -c -o m_ab6_symmetry.o `test -f '42_geometry/m_ab6_symmetry.F90' || echo '$(srcdir)/'`42_geometry/m_ab6_symmetry.F90
-+	$(PPFCCOMPILE) -c -o m_ab7_symmetry.o `test -f '42_geometry/m_ab7_symmetry.F90' || echo '$(srcdir)/'`42_geometry/m_ab7_symmetry.F90
- 
- symchk.o: 42_geometry/symchk.F90 \
- 	defs_basis.o
-@@ -1498,11 +1498,11 @@
- 	interfaces_56_recipspace.o
- 	$(PPFCCOMPILE) -c -o getkgrid.o `test -f '56_recipspace/getkgrid.F90' || echo '$(srcdir)/'`56_recipspace/getkgrid.F90
- 
--m_ab6_kpoints.o: 56_recipspace/m_ab6_kpoints.F90 \
-+m_ab7_kpoints.o: 56_recipspace/m_ab7_kpoints.F90 \
- 	defs_basis.o \
- 	interfaces_56_recipspace.o \
--	m_ab6_symmetry.o
--	$(PPFCCOMPILE) -c -o m_ab6_kpoints.o `test -f '56_recipspace/m_ab6_kpoints.F90' || echo '$(srcdir)/'`56_recipspace/m_ab6_kpoints.F90
-+	m_ab7_symmetry.o
-+	$(PPFCCOMPILE) -c -o m_ab7_kpoints.o `test -f '56_recipspace/m_ab7_kpoints.F90' || echo '$(srcdir)/'`56_recipspace/m_ab7_kpoints.F90
- 
- interfaces_56_recipspace.o: 56_recipspace/interfaces_56_recipspace.F90 \
- 	defs_abitypes.o \
-@@ -1647,7 +1647,7 @@
- 	defs_datatypes.o
- 	$(PPFCCOMPILE) -c -o moldyn.o `test -f '72_geomoptim/moldyn.F90' || echo '$(srcdir)/'`72_geomoptim/moldyn.F90
- 
--ab6_moldyn.o: 72_geomoptim/ab6_moldyn.F90 \
-+ab7_moldyn.o: 72_geomoptim/ab7_moldyn.F90 \
- 	defs_basis.o \
- 	defs_basis.o \
- 	72_geomoptim/isokinetic.F90 \
-@@ -1669,7 +1669,7 @@
- 	72_geomoptim/quenched.F90 \
- 	defs_basis.o \
- 	72_geomoptim/velocity_verlet.F90
--	$(PPFCCOMPILE) -c -o ab6_moldyn.o `test -f '72_geomoptim/ab6_moldyn.F90' || echo '$(srcdir)/'`72_geomoptim/ab6_moldyn.F90
-+	$(PPFCCOMPILE) -c -o ab7_moldyn.o `test -f '72_geomoptim/ab7_moldyn.F90' || echo '$(srcdir)/'`72_geomoptim/ab7_moldyn.F90
- 
- velocity_verlet.o: 72_geomoptim/velocity_verlet.F90 \
- 	defs_basis.o
-@@ -1768,12 +1768,12 @@
- 	interfaces_14_hidewrite.o
- 	$(PPFCCOMPILE) -c -o scfeig.o `test -f '56_mixing/scfeig.F90' || echo '$(srcdir)/'`56_mixing/scfeig.F90
- 
--m_ab6_mixing.o: 56_mixing/m_ab6_mixing.F90 \
-+m_ab7_mixing.o: 56_mixing/m_ab7_mixing.F90 \
- 	defs_basis.o \
- 	interfaces_18_timing.o \
- 	interfaces_56_mixing.o \
- 	m_profiling.o
--	$(PPFCCOMPILE) -c -o m_ab6_mixing.o `test -f '56_mixing/m_ab6_mixing.F90' || echo '$(srcdir)/'`56_mixing/m_ab6_mixing.F90
-+	$(PPFCCOMPILE) -c -o m_ab7_mixing.o `test -f '56_mixing/m_ab7_mixing.F90' || echo '$(srcdir)/'`56_mixing/m_ab7_mixing.F90
- 
- dotprodm_vn.o: 56_mixing/dotprodm_vn.F90 \
- 	defs_abitypes.o \
-diff -urN bigdft-abi-1.0.4.old/libABINIT/src/deps bigdft-abi-1.0.4.new/libABINIT/src/deps
---- bigdft-abi-1.0.4.old/libABINIT/src/deps	2012-11-08 11:13:29.000000000 +0100
-+++ bigdft-abi-1.0.4.new/libABINIT/src/deps	2013-06-11 16:51:00.000000000 +0200
-@@ -194,11 +194,11 @@
- 	interfaces_42_geometry.o
- 	$(PPFCCOMPILE) -c -o symptgroup.o `test -f '42_geometry/symptgroup.F90' || echo '$(srcdir)/'`42_geometry/symptgroup.F90
- 
--m_ab6_symmetry.o: 42_geometry/m_ab6_symmetry.F90 \
-+m_ab7_symmetry.o: 42_geometry/m_ab7_symmetry.F90 \
- 	defs_basis.o \
- 	interfaces_32_util.o \
- 	interfaces_42_geometry.o
--	$(PPFCCOMPILE) -c -o m_ab6_symmetry.o `test -f '42_geometry/m_ab6_symmetry.F90' || echo '$(srcdir)/'`42_geometry/m_ab6_symmetry.F90
-+	$(PPFCCOMPILE) -c -o m_ab7_symmetry.o `test -f '42_geometry/m_ab7_symmetry.F90' || echo '$(srcdir)/'`42_geometry/m_ab7_symmetry.F90
- 
- symchk.o: 42_geometry/symchk.F90 \
- 	defs_basis.o
-@@ -424,11 +424,11 @@
- 	interfaces_56_recipspace.o
- 	$(PPFCCOMPILE) -c -o getkgrid.o `test -f '56_recipspace/getkgrid.F90' || echo '$(srcdir)/'`56_recipspace/getkgrid.F90
- 
--m_ab6_kpoints.o: 56_recipspace/m_ab6_kpoints.F90 \
-+m_ab7_kpoints.o: 56_recipspace/m_ab7_kpoints.F90 \
- 	defs_basis.o \
- 	interfaces_56_recipspace.o \
--	m_ab6_symmetry.o
--	$(PPFCCOMPILE) -c -o m_ab6_kpoints.o `test -f '56_recipspace/m_ab6_kpoints.F90' || echo '$(srcdir)/'`56_recipspace/m_ab6_kpoints.F90
-+	m_ab7_symmetry.o
-+	$(PPFCCOMPILE) -c -o m_ab7_kpoints.o `test -f '56_recipspace/m_ab7_kpoints.F90' || echo '$(srcdir)/'`56_recipspace/m_ab7_kpoints.F90
- 
- interfaces_56_recipspace.o: 56_recipspace/interfaces_56_recipspace.F90 \
- 	defs_abitypes.o \
-@@ -573,7 +573,7 @@
- 	defs_datatypes.o
- 	$(PPFCCOMPILE) -c -o moldyn.o `test -f '72_geomoptim/moldyn.F90' || echo '$(srcdir)/'`72_geomoptim/moldyn.F90
- 
--ab6_moldyn.o: 72_geomoptim/ab6_moldyn.F90 \
-+ab7_moldyn.o: 72_geomoptim/ab7_moldyn.F90 \
- 	defs_basis.o \
- 	defs_basis.o \
- 	72_geomoptim/isokinetic.F90 \
-@@ -595,7 +595,7 @@
- 	72_geomoptim/quenched.F90 \
- 	defs_basis.o \
- 	72_geomoptim/velocity_verlet.F90
--	$(PPFCCOMPILE) -c -o ab6_moldyn.o `test -f '72_geomoptim/ab6_moldyn.F90' || echo '$(srcdir)/'`72_geomoptim/ab6_moldyn.F90
-+	$(PPFCCOMPILE) -c -o ab7_moldyn.o `test -f '72_geomoptim/ab7_moldyn.F90' || echo '$(srcdir)/'`72_geomoptim/ab7_moldyn.F90
- 
- velocity_verlet.o: 72_geomoptim/velocity_verlet.F90 \
- 	defs_basis.o
-@@ -694,12 +694,12 @@
- 	interfaces_14_hidewrite.o
- 	$(PPFCCOMPILE) -c -o scfeig.o `test -f '56_mixing/scfeig.F90' || echo '$(srcdir)/'`56_mixing/scfeig.F90
- 
--m_ab6_mixing.o: 56_mixing/m_ab6_mixing.F90 \
-+m_ab7_mixing.o: 56_mixing/m_ab7_mixing.F90 \
- 	defs_basis.o \
- 	interfaces_18_timing.o \
- 	interfaces_56_mixing.o \
- 	m_profiling.o
--	$(PPFCCOMPILE) -c -o m_ab6_mixing.o `test -f '56_mixing/m_ab6_mixing.F90' || echo '$(srcdir)/'`56_mixing/m_ab6_mixing.F90
-+	$(PPFCCOMPILE) -c -o m_ab7_mixing.o `test -f '56_mixing/m_ab7_mixing.F90' || echo '$(srcdir)/'`56_mixing/m_ab7_mixing.F90
- 
- dotprodm_vn.o: 56_mixing/dotprodm_vn.F90 \
- 	defs_abitypes.o \
-diff -urN bigdft-abi-1.0.4.old/src/abscalc.f90 bigdft-abi-1.0.4.new/src/abscalc.f90
---- bigdft-abi-1.0.4.old/src/abscalc.f90	2012-07-09 16:43:33.000000000 +0200
-+++ bigdft-abi-1.0.4.new/src/abscalc.f90	2013-06-11 16:51:00.000000000 +0200
-@@ -13,7 +13,7 @@
-    use module_base
-    use module_types
-    use module_interfaces
--   use m_ab6_symmetry
-+   use m_ab7_symmetry
-    !  use minimization, only: parameterminimization 
- 
-    implicit none
-@@ -323,9 +323,9 @@
-    use module_xc
-    use vdwcorrection
-    use esatto
--   use m_ab6_symmetry
--   use m_ab6_mixing
--   use m_ab6_kpoints
-+   use m_ab7_symmetry
-+   use m_ab7_mixing
-+   use m_ab7_kpoints
-    implicit none
-    integer, intent(in) :: nproc,iproc
-    real(gp), intent(inout) :: hx_old,hy_old,hz_old
-diff -urN bigdft-abi-1.0.4.old/src/cluster.f90 bigdft-abi-1.0.4.new/src/cluster.f90
---- bigdft-abi-1.0.4.old/src/cluster.f90	2012-11-29 11:18:04.000000000 +0100
-+++ bigdft-abi-1.0.4.new/src/cluster.f90	2013-06-11 16:51:00.000000000 +0200
-@@ -192,7 +192,7 @@
- !  use Poisson_Solver
-   use module_xc
- !  use vdwcorrection
--  use m_ab6_mixing
-+  use m_ab7_mixing
-   use yaml_output
-   implicit none
-   integer, intent(in) :: nproc,iproc
-@@ -1140,7 +1140,7 @@
-   use module_types
-   use module_interfaces, except_this_one => kswfn_optimization_loop
-   use yaml_output
--  use m_ab6_mixing
-+  use m_ab7_mixing
-   implicit none
-   real(dp), dimension(6), intent(out) :: xcstr
-   integer, intent(in) :: iproc, nproc, idsx, inputpsi
-@@ -1306,7 +1306,7 @@
-               if (nproc > 1) call MPI_BARRIER(MPI_COMM_WORLD,ierr)
-               !call kswfn_free_scf_data(KSwfn, (nproc > 1))
-               !if (opt%iscf /= SCF_KIND_DIRECT_MINIMIZATION) then
--              !   call ab6_mixing_deallocate(denspot%mix)
-+              !   call ab7_mixing_deallocate(denspot%mix)
-               !   deallocate(denspot%mix)
-               !end if
-               !>todo: change this return into a clean out of the routine, so the YAML is clean.
-diff -urN bigdft-abi-1.0.4.old/src/distances.f90 bigdft-abi-1.0.4.new/src/distances.f90
---- bigdft-abi-1.0.4.old/src/distances.f90	2012-07-09 16:43:33.000000000 +0200
-+++ bigdft-abi-1.0.4.new/src/distances.f90	2013-06-11 16:51:00.000000000 +0200
-@@ -275,7 +275,7 @@
-   subroutine box_features(whichone,contcar,nrep,nat,ntypes,iatype,pos,factor)
-     use BigDFT_API
-     use module_interfaces
--    use m_ab6_symmetry
-+    use m_ab7_symmetry
-     implicit none
-     character(len=1), intent(in) :: whichone
-     character(len=40), intent(in) :: contcar
-@@ -375,7 +375,7 @@
- subroutine read_pos(iunit,whichone,nat,pos,nrep)
-   use BigDFT_API
-   use module_interfaces
--  use m_ab6_symmetry
-+  use m_ab7_symmetry
-   implicit none
-   character(len=1), intent(in) :: whichone
-   integer, intent(in) :: iunit,nat,nrep
-diff -urN bigdft-abi-1.0.4.old/src/forces.f90 bigdft-abi-1.0.4.new/src/forces.f90
---- bigdft-abi-1.0.4.old/src/forces.f90	2012-07-09 16:43:33.000000000 +0200
-+++ bigdft-abi-1.0.4.new/src/forces.f90	2013-06-11 16:51:00.000000000 +0200
-@@ -3757,7 +3757,7 @@
- subroutine symm_stress(dump,tens,symobj)
-   use defs_basis
-   use module_base, only: verbose,gp
--  use m_ab6_symmetry
-+  use m_ab7_symmetry
-   use module_types
-   implicit none
-   !Arguments
-@@ -3773,7 +3773,7 @@
-   real(gp),dimension(3,3) :: symtens
- 
-   call symmetry_get_matrices_p(symObj, nsym, sym, transNon, symAfm, errno)
--  if (errno /= AB6_NO_ERROR) stop
-+  if (errno /= AB7_NO_ERROR) stop
-   if (nsym < 2) return
- 
-   if (dump)&
-@@ -3824,7 +3824,7 @@
- !> Symmetrize the atomic forces (needed with special k points)
- subroutine symmetrise_forces(iproc, fxyz, at)
-   use defs_basis
--  use m_ab6_symmetry
-+  use m_ab7_symmetry
-   use module_types
- 
-   implicit none
-@@ -3833,7 +3833,7 @@
-   type(atoms_data), intent(in) :: at
-   real(gp), intent(inout) :: fxyz(3, at%nat)
-   integer :: ia, mu, isym, errno, ind, nsym
--  integer :: indsym(4, AB6_MAX_SYMMETRIES)
-+  integer :: indsym(4, AB7_MAX_SYMMETRIES)
-   real(gp) :: summ
-   real(gp) :: alat(3)
-   real(gp), allocatable :: dedt(:,:)
-@@ -3843,7 +3843,7 @@
-   real(gp), pointer :: transNon(:,:)
- 
-   call symmetry_get_matrices_p(at%sym%symObj, nsym, sym, transNon, symAfm, errno)
--  if (errno /= AB6_NO_ERROR) stop
-+  if (errno /= AB7_NO_ERROR) stop
-   if (nsym < 2) return
- 
-   if (iproc == 0) write(*,"(1x,A,I0,A)") "Symmetrise forces with ", nsym, " symmetries."
-@@ -3866,7 +3866,7 @@
-   ! actually conduct symmetrization
-   do ia = 1, at%nat
-      call symmetry_get_equivalent_atom(at%sym%symObj, indsym, ia, errno)
--     if (errno /= AB6_NO_ERROR) stop
-+     if (errno /= AB7_NO_ERROR) stop
-      do mu = 1, 3
-         summ = real(0, gp)
-         do isym = 1, nsym
-diff -urN bigdft-abi-1.0.4.old/src/frequencies.f90 bigdft-abi-1.0.4.new/src/frequencies.f90
---- bigdft-abi-1.0.4.old/src/frequencies.f90	2012-07-09 16:43:33.000000000 +0200
-+++ bigdft-abi-1.0.4.new/src/frequencies.f90	2013-06-11 16:51:00.000000000 +0200
-@@ -20,7 +20,7 @@
-    use module_base
-    use module_types
-    use module_interfaces
--   use m_ab6_symmetry
-+   use m_ab7_symmetry
-    use yaml_output
-    implicit none
- 
-diff -urN bigdft-abi-1.0.4.old/src/geometry.f90 bigdft-abi-1.0.4.new/src/geometry.f90
---- bigdft-abi-1.0.4.old/src/geometry.f90	2012-07-09 16:43:33.000000000 +0200
-+++ bigdft-abi-1.0.4.new/src/geometry.f90	2013-06-11 16:51:00.000000000 +0200
-@@ -159,7 +159,7 @@
-   use module_base
-   use module_types
-   use scfloop_API
--  use ab6_moldyn
-+  use ab7_moldyn
-   implicit none
-   integer, intent(in) :: nproc,iproc
-   integer, intent(inout) :: ncount_bigdft
-diff -urN bigdft-abi-1.0.4.old/src/hpsiortho.f90 bigdft-abi-1.0.4.new/src/hpsiortho.f90
---- bigdft-abi-1.0.4.old/src/hpsiortho.f90	2013-01-30 10:10:56.000000000 +0100
-+++ bigdft-abi-1.0.4.new/src/hpsiortho.f90	2013-06-11 16:51:00.000000000 +0200
-@@ -17,7 +17,7 @@
-   use module_types
-   use module_interfaces, fake_name => psitohpsi
-   use Poisson_Solver
--  use m_ab6_mixing
-+  use m_ab7_mixing
-   use yaml_output
-   implicit none
-   logical, intent(in) :: scf
-@@ -144,7 +144,7 @@
- 
-      !here the density can be mixed
-      if (iscf > SCF_KIND_DIRECT_MINIMIZATION ) then
--        if (denspot%mix%kind == AB6_MIXING_DENSITY) then
-+        if (denspot%mix%kind == AB7_MIXING_DENSITY) then
-            call mix_rhopot(iproc,nproc,denspot%mix%nfft*denspot%mix%nspden,alphamix,denspot%mix,&
-                 denspot%rhov,itrp,wfn%Lzd%Glr%d%n1i,wfn%Lzd%Glr%d%n2i,wfn%Lzd%Glr%d%n3i,&
-                 atoms%alat1*atoms%alat2*atoms%alat3,&!hx*hy*hz,& !volume should be used
-@@ -215,7 +215,7 @@
- 
-      !here the potential can be mixed
-      if (iscf > SCF_KIND_DIRECT_MINIMIZATION ) then
--        if (denspot%mix%kind == AB6_MIXING_POTENTIAL) then
-+        if (denspot%mix%kind == AB7_MIXING_POTENTIAL) then
-            call mix_rhopot(iproc,nproc,denspot%mix%nfft*denspot%mix%nspden,alphamix,denspot%mix,&
-                 denspot%rhov,itrp,wfn%Lzd%Glr%d%n1i,wfn%Lzd%Glr%d%n2i,wfn%Lzd%Glr%d%n3i,&
-                 atoms%alat1*atoms%alat2*atoms%alat3,&!volume should be used 
-diff -urN bigdft-abi-1.0.4.old/src/init/atoms.f90 bigdft-abi-1.0.4.new/src/init/atoms.f90
---- bigdft-abi-1.0.4.old/src/init/atoms.f90	2012-07-09 16:43:33.000000000 +0200
-+++ bigdft-abi-1.0.4.new/src/init/atoms.f90	2013-06-11 16:51:00.000000000 +0200
-@@ -210,7 +210,7 @@
-   use module_base
-   use module_types
-   use defs_basis
--  use m_ab6_symmetry
-+  use m_ab7_symmetry
-   implicit none
-   type(atoms_data), intent(inout) :: atoms
-   real(gp), dimension(3,atoms%nat), intent(in) :: rxyz
-@@ -1901,8 +1901,8 @@
- subroutine symmetry_set_irreductible_zone(sym, geocode, n1i, n2i, n3i, nspin)
-   use module_base
-   use module_types
--  use m_ab6_kpoints
--  use m_ab6_symmetry
-+  use m_ab7_kpoints
-+  use m_ab7_symmetry
-   implicit none
-   type(symmetry_data), intent(inout) :: sym
-   integer, intent(in) :: n1i, n2i, n3i, nspin
-diff -urN bigdft-abi-1.0.4.old/src/init/denspotd.f90 bigdft-abi-1.0.4.new/src/init/denspotd.f90
---- bigdft-abi-1.0.4.old/src/init/denspotd.f90	2012-07-09 16:43:33.000000000 +0200
-+++ bigdft-abi-1.0.4.new/src/init/denspotd.f90	2013-06-11 16:51:00.000000000 +0200
-@@ -95,7 +95,7 @@
-      & n1i, n2i) !to be removed arguments when denspot has dimensions
-   use module_base
-   use module_types
--  use m_ab6_mixing
-+  use m_ab7_mixing
-   implicit none
-   type(DFT_local_fields), intent(inout) :: denspot
-   integer, intent(in) :: iscf, n1i, n2i, nspin
-@@ -104,20 +104,20 @@
-   character(len=500) :: errmess
- 
-   if (iscf < 10) then
--     potden = AB6_MIXING_POTENTIAL
-+     potden = AB7_MIXING_POTENTIAL
-      npoints = n1i*n2i*denspot%dpbox%n3p
-      if (denspot%dpbox%n3p==0) npoints=1
-   else
--     potden = AB6_MIXING_DENSITY
-+     potden = AB7_MIXING_DENSITY
-      npoints = n1i*n2i*denspot%dpbox%n3d
-      if (denspot%dpbox%n3d==0) npoints=1
-   end if
-   if (iscf > SCF_KIND_DIRECT_MINIMIZATION) then
-      allocate(denspot%mix)
--     call ab6_mixing_new(denspot%mix, modulo(iscf, 10), potden, &
--          AB6_MIXING_REAL_SPACE, npoints, nspin, 0, &
-+     call ab7_mixing_new(denspot%mix, modulo(iscf, 10), potden, &
-+          AB7_MIXING_REAL_SPACE, npoints, nspin, 0, &
-           ierr, errmess, useprec = .false.)
--     call ab6_mixing_eval_allocate(denspot%mix)
-+     call ab7_mixing_eval_allocate(denspot%mix)
-   else
-      nullify(denspot%mix)
-   end if
-@@ -125,12 +125,12 @@
- 
- subroutine denspot_free_history(denspot)
-   use module_types
--  use m_ab6_mixing
-+  use m_ab7_mixing
-   implicit none
-   type(DFT_local_fields), intent(inout) :: denspot
-   
-   if (associated(denspot%mix)) then
--     call ab6_mixing_deallocate(denspot%mix)
-+     call ab7_mixing_deallocate(denspot%mix)
-      deallocate(denspot%mix)
-   end if
- end subroutine denspot_free_history
-@@ -396,7 +396,7 @@
-   use module_base
-   use module_types
-   use module_interfaces, except_this_one => allocateRhoPot
--  use m_ab6_mixing
-+  use m_ab7_mixing
-   implicit none
-   integer, intent(in) :: iproc,nspin
-   type(locreg_descriptors), intent(in) :: Glr
-diff -urN bigdft-abi-1.0.4.old/src/init/sysprop.f90 bigdft-abi-1.0.4.new/src/init/sysprop.f90
---- bigdft-abi-1.0.4.old/src/init/sysprop.f90	2012-07-09 16:43:33.000000000 +0200
-+++ bigdft-abi-1.0.4.new/src/init/sysprop.f90	2013-06-11 16:51:00.000000000 +0200
-@@ -879,7 +879,7 @@
-   use module_base
-   use module_types
-   use module_xc
--  use m_ab6_symmetry
-+  use m_ab7_symmetry
-   implicit none
-   character (len=*), intent(in) :: fileocc
-   type(atoms_data), intent(inout) :: atoms
-diff -urN bigdft-abi-1.0.4.old/src/input_variables.f90 bigdft-abi-1.0.4.new/src/input_variables.f90
---- bigdft-abi-1.0.4.old/src/input_variables.f90	2012-07-09 16:43:33.000000000 +0200
-+++ bigdft-abi-1.0.4.new/src/input_variables.f90	2013-06-11 16:51:00.000000000 +0200
-@@ -908,7 +908,7 @@
-   use module_base
-   use module_types
-   use defs_basis
--  use m_ab6_kpoints
-+  use m_ab7_kpoints
-   use module_input
-   implicit none
-   character(len=*), intent(in) :: filename
-@@ -958,7 +958,7 @@
-           comment='Equivalent length of K-space resolution (Bohr)')
-      call kpoints_get_auto_k_grid(sym%symObj, in%nkpt, in%kpt, in%wkpt, &
-           & kptrlen, ierror)
--     if (ierror /= AB6_NO_ERROR) then
-+     if (ierror /= AB7_NO_ERROR) then
-         if (iproc==0) write(*,*) " ERROR in symmetry library. Error code is ", ierror
-         stop
-      end if
-@@ -984,7 +984,7 @@
-      end do
-      call kpoints_get_mp_k_grid(sym%symObj, in%nkpt, in%kpt, in%wkpt, &
-           & ngkpt, nshiftk, shiftk, ierror)
--     if (ierror /= AB6_NO_ERROR) then
-+     if (ierror /= AB7_NO_ERROR) then
-         if (iproc==0) write(*,*) " ERROR in symmetry library. Error code is ", ierror
-         stop
-      end if
-@@ -1126,7 +1126,7 @@
-   use module_base
-   use module_types
-   use defs_basis
--  use m_ab6_kpoints
-+  use m_ab7_kpoints
-   implicit none
-   character(len=*), intent(in) :: filename
-   integer, intent(in) :: iproc
-@@ -1178,11 +1178,11 @@
-      call check()
-      call kpoints_get_auto_k_grid(atoms%sym%symObj, in%nkpt, in%kpt, in%wkpt, &
-           & kptrlen, ierror)
--     if (ierror /= AB6_NO_ERROR) then
-+     if (ierror /= AB7_NO_ERROR) then
-         if (iproc==0) write(*,*) " ERROR in symmetry library. Error code is ", ierror
-         stop
-      end if
--     ! in%kpt and in%wkpt will be allocated by ab6_symmetry routine.
-+     ! in%kpt and in%wkpt will be allocated by ab7_symmetry routine.
-      call memocc(0,in%kpt,'in%kpt',subname)
-      call memocc(0,in%wkpt,'in%wkpt',subname)
-   else if (trim(type) == "MPgrid" .or. trim(type) == "mpgrid") then
-@@ -1198,11 +1198,11 @@
-      if (atoms%geocode == 'F') ngkpt = 1
-      call kpoints_get_mp_k_grid(atoms%sym%symObj, in%nkpt, in%kpt, in%wkpt, &
-           & ngkpt, nshiftk, shiftk, ierror)
--     if (ierror /= AB6_NO_ERROR) then
-+     if (ierror /= AB7_NO_ERROR) then
-         if (iproc==0) write(*,*) " ERROR in symmetry library. Error code is ", ierror
-         stop
-      end if
--     ! in%kpt and in%wkpt will be allocated by ab6_symmetry routine.
-+     ! in%kpt and in%wkpt will be allocated by ab7_symmetry routine.
-      call memocc(0,in%kpt,'in%kpt',subname)
-      call memocc(0,in%wkpt,'in%wkpt',subname)
-   else if (trim(type) == "manual" .or. trim(type) == "Manual") then
-@@ -1858,7 +1858,7 @@
-    use module_base
-    use module_types
-    use module_interfaces, except_this_one => read_atomic_file
--   use m_ab6_symmetry
-+   use m_ab7_symmetry
-    use position_files
-    implicit none
-    character(len=*), intent(in) :: file
-@@ -2430,7 +2430,7 @@
-   use module_base
-   use module_types
-   use module_interfaces, except_this_one => initialize_atomic_file
--  use m_ab6_symmetry
-+  use m_ab7_symmetry
-   implicit none
-   integer, intent(in) :: iproc
-   type(atoms_data), intent(inout) :: atoms
-diff -urN bigdft-abi-1.0.4.old/src/memguess.f90 bigdft-abi-1.0.4.new/src/memguess.f90
---- bigdft-abi-1.0.4.old/src/memguess.f90	2012-07-09 16:43:33.000000000 +0200
-+++ bigdft-abi-1.0.4.new/src/memguess.f90	2013-06-11 16:51:00.000000000 +0200
-@@ -16,7 +16,7 @@
-    use module_types
-    use module_interfaces
-    use module_xc
--   use m_ab6_symmetry
-+   use m_ab7_symmetry
- 
-    implicit none
-    character(len=*), parameter :: subname='memguess'
-diff -urN bigdft-abi-1.0.4.old/src/modules/defs.F90 bigdft-abi-1.0.4.new/src/modules/defs.F90
---- bigdft-abi-1.0.4.old/src/modules/defs.F90	2012-07-09 16:43:33.000000000 +0200
-+++ bigdft-abi-1.0.4.new/src/modules/defs.F90	2013-06-11 16:51:00.000000000 +0200
-@@ -1074,7 +1074,7 @@
-     end subroutine herk_double
- 
-     function fnrm_denpot(x,cplex,nfft,nspden,opt_denpot,user_data)
--      use m_ab6_mixing
-+      use m_ab7_mixing
-       implicit none
-       integer, intent(in) :: cplex,nfft,nspden,opt_denpot
-       double precision, intent(in) :: x(*)
-@@ -1084,7 +1084,7 @@
-       double precision :: fnrm_denpot, ar, nrm_local, dnrm2
- 
-       ! In case of density, we use nscatterarr.
--      if (opt_denpot == AB6_MIXING_DENSITY) then
-+      if (opt_denpot == AB7_MIXING_DENSITY) then
-          call MPI_COMM_RANK(MPI_COMM_WORLD,iproc,ierr)
-          if (ierr /= 0) then
-             call MPI_ABORT(MPI_COMM_WORLD, ierr, ie)
-@@ -1125,7 +1125,7 @@
-     end function fnrm_denpot
- 
-     function fdot_denpot(x,y,cplex,nfft,nspden,opt_denpot,user_data)
--      use m_ab6_mixing
-+      use m_ab7_mixing
-       implicit none
-       integer, intent(in) :: cplex,nfft,nspden,opt_denpot
-       double precision, intent(in) :: x(*), y(*)
-@@ -1135,7 +1135,7 @@
-       double precision :: fdot_denpot, ar, dot_local, ddot
- 
-       ! In case of density, we use nscatterarr.
--      if (opt_denpot == AB6_MIXING_DENSITY) then
-+      if (opt_denpot == AB7_MIXING_DENSITY) then
-          call MPI_COMM_RANK(MPI_COMM_WORLD,iproc,ierr)
-          if (ierr /= 0) then
-             call MPI_ABORT(MPI_COMM_WORLD, ierr, ie)
-diff -urN bigdft-abi-1.0.4.old/src/modules/interfaces.f90 bigdft-abi-1.0.4.new/src/modules/interfaces.f90
---- bigdft-abi-1.0.4.old/src/modules/interfaces.f90	2013-01-03 10:10:13.000000000 +0100
-+++ bigdft-abi-1.0.4.new/src/modules/interfaces.f90	2013-06-11 16:51:00.000000000 +0200
-@@ -5857,7 +5857,7 @@
-             energs,rpnrm,xcstr,proj_G,paw)
-          use module_base
-          use module_types
--         use m_ab6_mixing
-+         use m_ab7_mixing
-          implicit none
-          logical, intent(in) :: scf
-          integer, intent(in) :: iproc,nproc,itrp,iscf,ixc,linflag,itwfn
-diff -urN bigdft-abi-1.0.4.old/src/modules/types.f90 bigdft-abi-1.0.4.new/src/modules/types.f90
---- bigdft-abi-1.0.4.old/src/modules/types.f90	2013-01-03 10:18:08.000000000 +0100
-+++ bigdft-abi-1.0.4.new/src/modules/types.f90	2013-06-11 16:51:00.000000000 +0200
-@@ -12,7 +12,7 @@
- !!  and the routines of allocations and de-allocations
- module module_types
- 
--  use m_ab6_mixing, only : ab6_mixing_object
-+  use m_ab7_mixing, only : ab7_mixing_object
-   use module_base, only : gp,wp,dp,tp,uninitialized
-   implicit none
- 
-@@ -828,7 +828,7 @@
-   type, public :: DFT_local_fields
-      real(dp), dimension(:), pointer :: rhov !< generic workspace. What is there is indicated by rhov_is
-      
--     type(ab6_mixing_object), pointer :: mix          !< History of rhov, allocated only when using diagonalisation
-+     type(ab7_mixing_object), pointer :: mix          !< History of rhov, allocated only when using diagonalisation
-      !local fields which are associated to their name
-      !normally given in parallel distribution
-      real(dp), dimension(:,:), pointer :: rho_psi !< density as given by square of el. WFN
-@@ -1658,7 +1658,7 @@
- 
-   subroutine deallocate_symmetry(sym, subname)
-     use module_base
--    use m_ab6_symmetry
-+    use m_ab7_symmetry
-     implicit none
-     type(symmetry_data), intent(inout) :: sym
-     character(len = *), intent(in) :: subname
-diff -urN bigdft-abi-1.0.4.old/src/output.f90 bigdft-abi-1.0.4.new/src/output.f90
---- bigdft-abi-1.0.4.old/src/output.f90	2012-07-09 16:43:33.000000000 +0200
-+++ bigdft-abi-1.0.4.new/src/output.f90	2013-06-11 16:51:00.000000000 +0200
-@@ -63,7 +63,7 @@
-   use module_base
-   use module_types
-   use defs_basis
--  use m_ab6_symmetry
-+  use m_ab7_symmetry
-   implicit none
-   !Arguments
-   integer, intent(in) :: nproc
-@@ -71,9 +71,9 @@
-   type(atoms_data), intent(in) :: atoms
- 
-   integer :: nSym, ierr, ityp, iat, i, lg
--  integer :: sym(3, 3, AB6_MAX_SYMMETRIES)
--  integer :: symAfm(AB6_MAX_SYMMETRIES)
--  real(gp) :: transNon(3, AB6_MAX_SYMMETRIES)
-+  integer :: sym(3, 3, AB7_MAX_SYMMETRIES)
-+  integer :: symAfm(AB7_MAX_SYMMETRIES)
-+  real(gp) :: transNon(3, AB7_MAX_SYMMETRIES)
-   real(gp) :: genAfm(3)
-   character(len=15) :: spaceGroup
-   integer :: spaceGroupId, pointGroupMagn
-@@ -138,7 +138,7 @@
-      call symmetry_get_matrices(atoms%sym%symObj, nSym, sym, transNon, symAfm, ierr)
-      call symmetry_get_group(atoms%sym%symObj, spaceGroup, &
-           & spaceGroupId, pointGroupMagn, genAfm, ierr)
--     if (ierr == AB6_ERROR_SYM_NOT_PRIMITIVE) write(spaceGroup, "(A)") "not prim."
-+     if (ierr == AB7_ERROR_SYM_NOT_PRIMITIVE) write(spaceGroup, "(A)") "not prim."
-      write(add(1), '(a,i0)')       "N. sym.   = ", nSym
-      write(add(2), '(a,a,a)')      "Sp. group = ", trim(spaceGroup)
-   else if (atoms%geocode /= 'F' .and. input%disableSym) then
-diff -urN bigdft-abi-1.0.4.old/src/splinedsaddle.f90 bigdft-abi-1.0.4.new/src/splinedsaddle.f90
---- bigdft-abi-1.0.4.old/src/splinedsaddle.f90	2012-07-09 16:43:33.000000000 +0200
-+++ bigdft-abi-1.0.4.new/src/splinedsaddle.f90	2013-06-11 16:51:00.000000000 +0200
-@@ -14,7 +14,7 @@
-   use module_base
-   use module_types
-   use module_interfaces
--  use m_ab6_symmetry
-+  use m_ab7_symmetry
-   use yaml_output
-   implicit none
-   character(len=*), parameter :: subname='BigDFT'
-diff -urN bigdft-abi-1.0.4.old/src/sumrho.f90 bigdft-abi-1.0.4.new/src/sumrho.f90
---- bigdft-abi-1.0.4.old/src/sumrho.f90	2012-07-09 16:43:33.000000000 +0200
-+++ bigdft-abi-1.0.4.new/src/sumrho.f90	2013-06-11 16:51:00.000000000 +0200
-@@ -719,7 +719,7 @@
-      sym)
-   use module_base!, only: gp,dp,wp,ndebug,memocc
-   use module_types
--  use m_ab6_symmetry
-+  use m_ab7_symmetry
- 
-   implicit none
-   integer, intent(in) :: iproc,nproc,nspin, n1i, n2i, n3i
-diff -urN bigdft-abi-1.0.4.old/src/test_forces.f90 bigdft-abi-1.0.4.new/src/test_forces.f90
---- bigdft-abi-1.0.4.old/src/test_forces.f90	2012-07-09 16:43:33.000000000 +0200
-+++ bigdft-abi-1.0.4.new/src/test_forces.f90	2013-06-11 16:51:00.000000000 +0200
-@@ -22,7 +22,7 @@
-    use module_base
-    use module_types
-    use module_interfaces
--   use m_ab6_symmetry
-+   use m_ab7_symmetry
- 
-    implicit none
-    character(len=*), parameter :: subname='test_forces'
-diff -urN bigdft-abi-1.0.4.old/src/wfn_opt/diis.f90 bigdft-abi-1.0.4.new/src/wfn_opt/diis.f90
---- bigdft-abi-1.0.4.old/src/wfn_opt/diis.f90	2012-08-22 09:55:24.000000000 +0200
-+++ bigdft-abi-1.0.4.new/src/wfn_opt/diis.f90	2013-06-11 16:51:00.000000000 +0200
-@@ -459,13 +459,13 @@
- subroutine mix_rhopot(iproc,nproc,npoints,alphamix,mix,rhopot,istep,&
-      & n1,n2,n3,ucvol,rpnrm,nscatterarr)
-   use module_base
--  use defs_basis, only: AB6_NO_ERROR
--  use m_ab6_mixing
-+  use defs_basis, only: AB7_NO_ERROR
-+  use m_ab7_mixing
-   implicit none
-   integer, intent(in) :: npoints, istep, n1, n2, n3, nproc, iproc
-   real(gp), intent(in) :: alphamix, ucvol
-   integer, dimension(0:nproc-1,4), intent(in) :: nscatterarr
--  type(ab6_mixing_object), intent(inout) :: mix
-+  type(ab7_mixing_object), intent(inout) :: mix
-   real(dp), dimension(npoints), intent(inout) :: rhopot
-   real(gp), intent(out) :: rpnrm
-   !local variables
-@@ -497,10 +497,10 @@
-   end do
- 
-   ! Do the mixing 
--  call ab6_mixing_eval(mix, rhopot, istep, n1 * n2 * n3, ucvol, &
-+  call ab7_mixing_eval(mix, rhopot, istep, n1 * n2 * n3, ucvol, &
-        & MPI_COMM_WORLD, (nproc > 1), ierr, errmess, resnrm = rpnrm, &
-        & fnrm = fnrm_denpot, fdot = fdot_denpot, user_data = user_data)
--  if (ierr /= AB6_NO_ERROR) then
-+  if (ierr /= AB7_NO_ERROR) then
-      if (iproc == 0) write(0,*) errmess
-      call MPI_ABORT(MPI_COMM_WORLD, ierr, ie)
-   end if