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

D3/make.depend

@@ -201,6 +201,7 @@ drhod2v.o : ../Modules/kind.o
 drhod2v.o : ../PH/phcom.o
 drhod2v.o : ../PW/pwcom.o
 drhod2v.o : d3com.o
+dvdpsi.o : ../Modules/cell_base.o
 dvdpsi.o : ../Modules/ions_base.o
 dvdpsi.o : ../Modules/mp.o
 dvdpsi.o : ../Modules/mp_global.o
@@ -276,6 +277,7 @@ set_sym_irr.o : ../Modules/constants.o
 set_sym_irr.o : ../Modules/kind.o
 set_sym_irr.o : ../Modules/mp.o
 set_sym_irr.o : ../Modules/mp_global.o
+solve_linter_d3.o : ../Modules/cell_base.o
 solve_linter_d3.o : ../Modules/io_files.o
 solve_linter_d3.o : ../Modules/io_global.o
 solve_linter_d3.o : ../Modules/ions_base.o

PH/make.depend

@@ -414,6 +414,8 @@ dynmatrix.o : ../Modules/control_flags.o
 dynmatrix.o : ../Modules/io_global.o
 dynmatrix.o : ../Modules/ions_base.o
 dynmatrix.o : ../Modules/kind.o
+dynmatrix.o : ../Modules/mp.o
+dynmatrix.o : ../Modules/mp_global.o
 dynmatrix.o : ../Modules/printout_base.o
 dynmatrix.o : ../PW/pwcom.o
 dynmatrix.o : ../PW/symme.o
@@ -464,6 +466,8 @@ find_mode_sym.o : ../PW/noncol.o
 find_mode_sym.o : ../PW/pwcom.o
 find_mode_sym.o : phcom.o
 generate_dynamical_matrix_c.o : ../Modules/kind.o
+generate_effective_charges_c.o : ../Modules/io_global.o
+generate_effective_charges_c.o : ../Modules/kind.o
 gmressolve_all.o : ../Modules/kind.o
 gmressolve_all.o : ../Modules/mp.o
 gmressolve_all.o : ../Modules/mp_global.o
@@ -864,8 +868,6 @@ sym_and_write_zue.o : ../Modules/cell_base.o
 sym_and_write_zue.o : ../Modules/io_global.o
 sym_and_write_zue.o : ../Modules/ions_base.o
 sym_and_write_zue.o : ../Modules/kind.o
-sym_and_write_zue.o : ../Modules/mp.o
-sym_and_write_zue.o : ../Modules/mp_global.o
 sym_and_write_zue.o : ../PW/symme.o
 sym_and_write_zue.o : phcom.o
 sym_def.o : ../Modules/kind.o
@@ -945,6 +947,7 @@ trntnsc.o : ../Modules/kind.o
 trntnsr_3.o : ../Modules/kind.o
 write_dyn_on_file.o : ../Modules/kind.o
 write_epsilon_and_zeu.o : ../Modules/io_global.o
+write_epsilon_and_zeu.o : ../Modules/ions_base.o
 write_epsilon_and_zeu.o : ../Modules/kind.o
 write_matrix.o : ../Modules/io_global.o
 write_matrix.o : ../Modules/kind.o
@@ -1040,6 +1043,7 @@ el_opt.o : ../include/f_defs.h
 elphon.o : ../include/f_defs.h
 find_mode_sym.o : ../include/f_defs.h
 generate_dynamical_matrix_c.o : ../include/f_defs.h
+generate_effective_charges_c.o : ../include/f_defs.h
 gmressolve_all.o : ../include/f_defs.h
 hdiag.o : ../include/f_defs.h
 incdrhoscf.o : ../include/f_defs.h

PW/Makefile

@@ -336,19 +336,13 @@ EEMODS=../EE/ee_mod.o ../EE/gcoarse_mod.o
 
 TLDEPS=bindir mods libs libiotk
 
-all : tldeps pw.x pwnscf.x
+all : tldeps pw.x
 
 pw.x : pwscf.o libpw.a $(LIBOBJS)
 	$(LD) $(LDFLAGS) -o $@ \
 		pwscf.o $(MODULES) $(EEMODS) libpw.a $(LIBOBJS) $(LIBS)
 	- ( cd ../bin; ln -fs ../PW/$@ . )
 
-pwnscf.x : pwnscf.o libpw.a $(LIBOBJS)
-	$(LD) $(LDFLAGS) -o $@ \
-		pwnscf.o $(MODULES) $(EEMODS) libpw.a $(LIBOBJS) $(LIBS)
-	- ( cd ../bin; ln -fs ../PW/$@ . )
-
-
 libpw.a : $(PWOBJS) $(EEOBJS) 
 	$(AR) $(ARFLAGS) $@ $?
 	$(RANLIB) $@

PW/allocate_nlpot.f90

@@ -18,11 +18,8 @@ subroutine allocate_nlpot
   !
   !     ngk           !  number of plane waves (for each k point)
   !     npwx          !  maximum number of plane waves
-  !     nkb           !  number of beta functions for the solid
   !     nqx           !  number of points of the interpolation table
-  !     nh            !  number of beta functions for each atom type
-  !     nhm           !  maximum number of different beta functions
-  !     nbetam        !  maximum number of beta functions
+  !     nqxq          !  as above, for q-function interpolation table
   !
   !
   USE ions_base,        ONLY : nat, nsp, ityp

PW/allocate_wfc.f90

@@ -1,5 +1,5 @@
 !
-! Copyright (C) 2001-2003 PWSCF group
+! Copyright (C) 2001-2008 PWSCF group
 ! This file is distributed under the terms of the
 ! GNU General Public License. See the file `License'
 ! in the root directory of the present distribution,
@@ -11,11 +11,11 @@
 SUBROUTINE allocate_wfc()
   !----------------------------------------------------------------------------
   !
-  ! ... dynamical allocation of arrays: wavefunctions and eigenvectors
+  ! ... dynamical allocation of arrays: wavefunctions
   ! ... must be called after allocate_nlpot 
   !
   USE io_global, ONLY : stdout
-  USE wvfct,     ONLY : npwx, nbnd, nbndx
+  USE wvfct,     ONLY : npwx, nbnd
   USE basis,     ONLY : natomwfc
   USE ldaU,      ONLY : swfcatom, lda_plus_u
   USE noncollin_module,     ONLY : noncolin, npol

PW/make.depend

@@ -444,21 +444,13 @@ exx.o : ../Modules/wavefunctions.o
 exx.o : buffers.o
 exx.o : pwcom.o
 exx.o : symme.o
-exx_loop.o : ../Modules/cell_base.o
-exx_loop.o : ../Modules/check_stop.o
-exx_loop.o : ../Modules/constants.o
 exx_loop.o : ../Modules/control_flags.o
-exx_loop.o : ../Modules/input_parameters.o
 exx_loop.o : ../Modules/io_files.o
 exx_loop.o : ../Modules/io_global.o
-exx_loop.o : ../Modules/ions_base.o
 exx_loop.o : ../Modules/kind.o
 exx_loop.o : ../Modules/mp.o
 exx_loop.o : ../Modules/mp_global.o
 exx_loop.o : ../Modules/path_formats.o
-exx_loop.o : ../Modules/path_io_routines.o
-exx_loop.o : ../Modules/path_variables.o
-exx_loop.o : pwcom.o
 find_group.o : ../Modules/kind.o
 force_cc.o : ../Modules/atom.o
 force_cc.o : ../Modules/cell_base.o

PWCOND/do_cond.f90

@@ -16,7 +16,7 @@ SUBROUTINE do_cond(nodenumber)
   USE ions_base,  ONLY : nat, ityp, ntyp => nsp, tau
   USE pwcom
   USE uspp,       ONLY: okvan
-  USE symme,      ONLY: nsym, s, t_rev, time_reversal
+  USE symme,      ONLY: nsym, s, t_rev, time_reversal, irt
   USE cond 
   USE io_files 
   USE noncollin_module, ONLY : noncolin, i_cons
@@ -234,6 +234,11 @@ ELSE
       CALL init_cond(3,'t')
     ENDIF
     CALL clean_pw(.true.)
+    ! workaround: clean_pw deallocates all variables except irt
+    ! because this is needed in the phonon code, but this will 
+    ! be a source of trouble here since read_file reallocates irt. 
+    ! TODO: clean up clean_pw - PG
+    DEALLOCATE (irt)
   ENDIF
   IF (prefixl.ne.' ') then
     prefix = prefixl
@@ -241,6 +246,7 @@ ELSE
     lso_l=lspinorb
     CALL init_cond(1,'l')
     CALL clean_pw(.true.)
+    DEALLOCATE (irt)
   ENDIF
   IF (prefixs.ne.' ') then
     prefix = prefixs
@@ -248,6 +254,7 @@ ELSE
     lso_s=lspinorb
     CALL init_cond(1,'s')
     CALL clean_pw(.true.)
+    DEALLOCATE (irt)
   ENDIF
   IF (prefixr.ne.' ') then
     prefix = prefixr
@@ -255,6 +262,7 @@ ELSE
     lso_r=lspinorb
     CALL init_cond(1,'r')
     CALL clean_pw(.true.)
+    DEALLOCATE (irt)
   ENDIF
 
   IF (two_fermi_energies.or.i_cons /= 0) &