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| author |   Horea Christian <chr@chymera.eu> | 2020-09-28 06:16:49 -0400 |
|---|---|---|
| committer | Horea Christian <chr@chymera.eu> | 2020-09-28 06:16:49 -0400 |
| commit | 5059dd1c79e30fdd1b4c0d24e4ef96775c0c16c1 (patch) | |
| tree | af08899a593ce92375760d7e36d9c91facc5b112 /patches | |
| parent | sci-physics/bigdft: removed discontinued package (diff) | |
| download | sci-5059dd1c79e30fdd1b4c0d24e4ef96775c0c16c1.tar.gz sci-5059dd1c79e30fdd1b4c0d24e4ef96775c0c16c1.tar.bz2 sci-5059dd1c79e30fdd1b4c0d24e4ef96775c0c16c1.zip | |
patches: removed patch for deprecated package
Package-Manager: Portage-3.0.8, Repoman-3.0.1
Signed-off-by: Horea Christian <chr@chymera.eu>
Diffstat (limited to 'patches')
| -rw-r--r-- | patches/bigdft-abi-1.0.4-0005.patch | 5317 |
1 files changed, 0 insertions, 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 |