mirror of https://gitlab.com/QEF/q-e.git
Some undesired changes slipped into yesterday's commit.
Workaround for crash in pwcond after recenbt changes to phonon symmetry: a more definitive solution is needed for clean_pw, though git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5204 c92efa57-630b-4861-b058-cf58834340f0
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@ -201,6 +201,7 @@ drhod2v.o : ../Modules/kind.o
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drhod2v.o : ../PH/phcom.o
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drhod2v.o : ../PW/pwcom.o
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drhod2v.o : d3com.o
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dvdpsi.o : ../Modules/cell_base.o
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dvdpsi.o : ../Modules/ions_base.o
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dvdpsi.o : ../Modules/mp.o
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dvdpsi.o : ../Modules/mp_global.o
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@ -276,6 +277,7 @@ set_sym_irr.o : ../Modules/constants.o
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set_sym_irr.o : ../Modules/kind.o
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set_sym_irr.o : ../Modules/mp.o
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set_sym_irr.o : ../Modules/mp_global.o
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solve_linter_d3.o : ../Modules/cell_base.o
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solve_linter_d3.o : ../Modules/io_files.o
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solve_linter_d3.o : ../Modules/io_global.o
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solve_linter_d3.o : ../Modules/ions_base.o
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@ -414,6 +414,8 @@ dynmatrix.o : ../Modules/control_flags.o
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dynmatrix.o : ../Modules/io_global.o
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dynmatrix.o : ../Modules/ions_base.o
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dynmatrix.o : ../Modules/kind.o
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dynmatrix.o : ../Modules/mp.o
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dynmatrix.o : ../Modules/mp_global.o
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dynmatrix.o : ../Modules/printout_base.o
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dynmatrix.o : ../PW/pwcom.o
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dynmatrix.o : ../PW/symme.o
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@ -464,6 +466,8 @@ find_mode_sym.o : ../PW/noncol.o
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find_mode_sym.o : ../PW/pwcom.o
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find_mode_sym.o : phcom.o
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generate_dynamical_matrix_c.o : ../Modules/kind.o
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generate_effective_charges_c.o : ../Modules/io_global.o
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generate_effective_charges_c.o : ../Modules/kind.o
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gmressolve_all.o : ../Modules/kind.o
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gmressolve_all.o : ../Modules/mp.o
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gmressolve_all.o : ../Modules/mp_global.o
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@ -864,8 +868,6 @@ sym_and_write_zue.o : ../Modules/cell_base.o
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sym_and_write_zue.o : ../Modules/io_global.o
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sym_and_write_zue.o : ../Modules/ions_base.o
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sym_and_write_zue.o : ../Modules/kind.o
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sym_and_write_zue.o : ../Modules/mp.o
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sym_and_write_zue.o : ../Modules/mp_global.o
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sym_and_write_zue.o : ../PW/symme.o
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sym_and_write_zue.o : phcom.o
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sym_def.o : ../Modules/kind.o
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@ -945,6 +947,7 @@ trntnsc.o : ../Modules/kind.o
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trntnsr_3.o : ../Modules/kind.o
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write_dyn_on_file.o : ../Modules/kind.o
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write_epsilon_and_zeu.o : ../Modules/io_global.o
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write_epsilon_and_zeu.o : ../Modules/ions_base.o
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write_epsilon_and_zeu.o : ../Modules/kind.o
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write_matrix.o : ../Modules/io_global.o
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write_matrix.o : ../Modules/kind.o
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@ -1040,6 +1043,7 @@ el_opt.o : ../include/f_defs.h
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elphon.o : ../include/f_defs.h
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find_mode_sym.o : ../include/f_defs.h
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generate_dynamical_matrix_c.o : ../include/f_defs.h
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generate_effective_charges_c.o : ../include/f_defs.h
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gmressolve_all.o : ../include/f_defs.h
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hdiag.o : ../include/f_defs.h
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incdrhoscf.o : ../include/f_defs.h
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@ -336,19 +336,13 @@ EEMODS=../EE/ee_mod.o ../EE/gcoarse_mod.o
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TLDEPS=bindir mods libs libiotk
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all : tldeps pw.x pwnscf.x
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all : tldeps pw.x
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pw.x : pwscf.o libpw.a $(LIBOBJS)
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$(LD) $(LDFLAGS) -o $@ \
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pwscf.o $(MODULES) $(EEMODS) libpw.a $(LIBOBJS) $(LIBS)
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- ( cd ../bin; ln -fs ../PW/$@ . )
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pwnscf.x : pwnscf.o libpw.a $(LIBOBJS)
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$(LD) $(LDFLAGS) -o $@ \
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pwnscf.o $(MODULES) $(EEMODS) libpw.a $(LIBOBJS) $(LIBS)
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- ( cd ../bin; ln -fs ../PW/$@ . )
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libpw.a : $(PWOBJS) $(EEOBJS)
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$(AR) $(ARFLAGS) $@ $?
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$(RANLIB) $@
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@ -18,11 +18,8 @@ subroutine allocate_nlpot
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!
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! ngk ! number of plane waves (for each k point)
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! npwx ! maximum number of plane waves
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! nkb ! number of beta functions for the solid
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! nqx ! number of points of the interpolation table
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! nh ! number of beta functions for each atom type
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! nhm ! maximum number of different beta functions
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! nbetam ! maximum number of beta functions
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! nqxq ! as above, for q-function interpolation table
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!
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!
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USE ions_base, ONLY : nat, nsp, ityp
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@ -1,5 +1,5 @@
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!
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! Copyright (C) 2001-2003 PWSCF group
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! Copyright (C) 2001-2008 PWSCF group
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! This file is distributed under the terms of the
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! GNU General Public License. See the file `License'
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! in the root directory of the present distribution,
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@ -11,11 +11,11 @@
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SUBROUTINE allocate_wfc()
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!----------------------------------------------------------------------------
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!
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! ... dynamical allocation of arrays: wavefunctions and eigenvectors
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! ... dynamical allocation of arrays: wavefunctions
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! ... must be called after allocate_nlpot
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!
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USE io_global, ONLY : stdout
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USE wvfct, ONLY : npwx, nbnd, nbndx
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USE wvfct, ONLY : npwx, nbnd
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USE basis, ONLY : natomwfc
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USE ldaU, ONLY : swfcatom, lda_plus_u
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USE noncollin_module, ONLY : noncolin, npol
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@ -444,21 +444,13 @@ exx.o : ../Modules/wavefunctions.o
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exx.o : buffers.o
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exx.o : pwcom.o
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exx.o : symme.o
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exx_loop.o : ../Modules/cell_base.o
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exx_loop.o : ../Modules/check_stop.o
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exx_loop.o : ../Modules/constants.o
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exx_loop.o : ../Modules/control_flags.o
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exx_loop.o : ../Modules/input_parameters.o
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exx_loop.o : ../Modules/io_files.o
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exx_loop.o : ../Modules/io_global.o
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exx_loop.o : ../Modules/ions_base.o
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exx_loop.o : ../Modules/kind.o
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exx_loop.o : ../Modules/mp.o
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exx_loop.o : ../Modules/mp_global.o
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exx_loop.o : ../Modules/path_formats.o
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exx_loop.o : ../Modules/path_io_routines.o
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exx_loop.o : ../Modules/path_variables.o
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exx_loop.o : pwcom.o
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find_group.o : ../Modules/kind.o
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force_cc.o : ../Modules/atom.o
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force_cc.o : ../Modules/cell_base.o
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@ -16,7 +16,7 @@ SUBROUTINE do_cond(nodenumber)
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USE ions_base, ONLY : nat, ityp, ntyp => nsp, tau
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USE pwcom
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USE uspp, ONLY: okvan
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USE symme, ONLY: nsym, s, t_rev, time_reversal
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USE symme, ONLY: nsym, s, t_rev, time_reversal, irt
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USE cond
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USE io_files
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USE noncollin_module, ONLY : noncolin, i_cons
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@ -234,6 +234,11 @@ ELSE
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CALL init_cond(3,'t')
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ENDIF
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CALL clean_pw(.true.)
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! workaround: clean_pw deallocates all variables except irt
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! because this is needed in the phonon code, but this will
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! be a source of trouble here since read_file reallocates irt.
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! TODO: clean up clean_pw - PG
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DEALLOCATE (irt)
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ENDIF
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IF (prefixl.ne.' ') then
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prefix = prefixl
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@ -241,6 +246,7 @@ ELSE
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lso_l=lspinorb
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CALL init_cond(1,'l')
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CALL clean_pw(.true.)
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DEALLOCATE (irt)
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ENDIF
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IF (prefixs.ne.' ') then
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prefix = prefixs
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@ -248,6 +254,7 @@ ELSE
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lso_s=lspinorb
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CALL init_cond(1,'s')
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CALL clean_pw(.true.)
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DEALLOCATE (irt)
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ENDIF
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IF (prefixr.ne.' ') then
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prefix = prefixr
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lso_r=lspinorb
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CALL init_cond(1,'r')
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CALL clean_pw(.true.)
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DEALLOCATE (irt)
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ENDIF
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IF (two_fermi_energies.or.i_cons /= 0) &
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