PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8158 c92efa57-630b-4861-b058-cf58834340f0

D3/make.depend

@@ -1,355 +0,0 @@
-allocate_d3.o : ../Modules/ions_base.o
-allocate_d3.o : ../Modules/uspp.o
-allocate_d3.o : ../PH/src/phcom.o
-allocate_d3.o : ../PW/pwcom.o
-allocate_d3.o : d3com.o
-allocate_pert_d3.o : ../Modules/ions_base.o
-allocate_pert_d3.o : ../Modules/kind.o
-allocate_pert_d3.o : ../PH/src/phcom.o
-allocate_pert_d3.o : d3com.o
-bcast_d3_input.o : ../Modules/control_flags.o
-bcast_d3_input.o : ../Modules/io_files.o
-bcast_d3_input.o : ../Modules/ions_base.o
-bcast_d3_input.o : ../Modules/mp.o
-bcast_d3_input.o : ../Modules/run_info.o
-bcast_d3_input.o : ../PH/src/phcom.o
-bcast_d3_input.o : ../PW/pwcom.o
-bcast_d3_input.o : d3com.o
-ch_psi_all2.o : ../Modules/kind.o
-ch_psi_all2.o : ../Modules/mp.o
-ch_psi_all2.o : ../Modules/mp_global.o
-ch_psi_all2.o : ../Modules/uspp.o
-ch_psi_all2.o : ../PH/src/phcom.o
-ch_psi_all2.o : ../PW/becmod.o
-ch_psi_all2.o : ../PW/pwcom.o
-close_open.o : ../Modules/io_files.o
-close_open.o : ../Modules/io_global.o
-close_open.o : ../PH/src/phcom.o
-close_open.o : ../PW/pwcom.o
-close_open.o : d3com.o
-d0rhod2v.o : ../Modules/fft_base.o
-d0rhod2v.o : ../Modules/fft_interfaces.o
-d0rhod2v.o : ../Modules/io_files.o
-d0rhod2v.o : ../Modules/io_global.o
-d0rhod2v.o : ../Modules/ions_base.o
-d0rhod2v.o : ../Modules/kind.o
-d0rhod2v.o : ../Modules/mp.o
-d0rhod2v.o : ../Modules/mp_global.o
-d0rhod2v.o : ../Modules/uspp.o
-d0rhod2v.o : ../Modules/wavefunctions.o
-d0rhod2v.o : ../PH/src/phcom.o
-d0rhod2v.o : ../PW/pwcom.o
-d0rhod2v.o : d3com.o
-d2mxc.o : ../Modules/constants.o
-d2mxc.o : ../Modules/kind.o
-d3_exc.o : ../Modules/fft_base.o
-d3_exc.o : ../Modules/io_global.o
-d3_exc.o : ../Modules/ions_base.o
-d3_exc.o : ../Modules/kind.o
-d3_exc.o : ../Modules/mp.o
-d3_exc.o : ../Modules/mp_global.o
-d3_exc.o : ../PH/src/phcom.o
-d3_exc.o : ../PW/pwcom.o
-d3_exc.o : ../PW/scf_mod.o
-d3_exc.o : d3com.o
-d3_init.o : ../Modules/atom.o
-d3_init.o : ../Modules/fft_base.o
-d3_init.o : ../Modules/ions_base.o
-d3_init.o : ../Modules/mp.o
-d3_init.o : ../Modules/uspp.o
-d3_init.o : ../PH/src/phcom.o
-d3_init.o : ../PW/pwcom.o
-d3_init.o : ../PW/symm_base.o
-d3_init.o : d3com.o
-d3_readin.o : ../Modules/control_flags.o
-d3_readin.o : ../Modules/io_files.o
-d3_readin.o : ../Modules/io_global.o
-d3_readin.o : ../Modules/ions_base.o
-d3_readin.o : ../Modules/mp.o
-d3_readin.o : ../Modules/run_info.o
-d3_readin.o : ../Modules/uspp.o
-d3_readin.o : ../PH/src/phcom.o
-d3_readin.o : ../PW/noncol.o
-d3_readin.o : ../PW/pwcom.o
-d3_readin.o : d3com.o
-d3_recover.o : ../Modules/io_global.o
-d3_recover.o : ../Modules/mp.o
-d3_recover.o : ../PH/src/phcom.o
-d3_recover.o : ../PW/pwcom.o
-d3_recover.o : d3com.o
-d3_setup.o : ../Modules/constants.o
-d3_setup.o : ../Modules/control_flags.o
-d3_setup.o : ../Modules/fft_base.o
-d3_setup.o : ../Modules/funct.o
-d3_setup.o : ../Modules/io_files.o
-d3_setup.o : ../Modules/io_global.o
-d3_setup.o : ../Modules/ions_base.o
-d3_setup.o : ../Modules/kind.o
-d3_setup.o : ../Modules/mp.o
-d3_setup.o : ../Modules/mp_global.o
-d3_setup.o : ../Modules/uspp.o
-d3_setup.o : ../PH/src/phcom.o
-d3_setup.o : ../PW/pwcom.o
-d3_setup.o : ../PW/scf_mod.o
-d3_setup.o : ../PW/symm_base.o
-d3_setup.o : d3com.o
-d3_summary.o : ../Modules/control_flags.o
-d3_summary.o : ../Modules/fft_base.o
-d3_summary.o : ../Modules/io_global.o
-d3_summary.o : ../Modules/ions_base.o
-d3_summary.o : ../Modules/kind.o
-d3_summary.o : ../Modules/run_info.o
-d3_summary.o : ../PH/src/phcom.o
-d3_summary.o : ../PW/pwcom.o
-d3_summary.o : ../PW/symm_base.o
-d3_summary.o : d3com.o
-d3_symdyn.o : ../Modules/kind.o
-d3_symdyn.o : ../Modules/mp.o
-d3_symdyn.o : ../Modules/mp_global.o
-d3_symdynph.o : ../Modules/constants.o
-d3_symdynph.o : ../Modules/kind.o
-d3_valence.o : ../Modules/ions_base.o
-d3_valence.o : ../Modules/kind.o
-d3_valence.o : ../Modules/mp.o
-d3_valence.o : ../Modules/mp_global.o
-d3_valence.o : ../PH/src/phcom.o
-d3_valence.o : ../PW/pwcom.o
-d3_valence.o : d3com.o
-d3com.o : ../Modules/kind.o
-d3dyn_cc.o : ../Modules/fft_base.o
-d3dyn_cc.o : ../Modules/fft_interfaces.o
-d3dyn_cc.o : ../Modules/funct.o
-d3dyn_cc.o : ../Modules/ions_base.o
-d3dyn_cc.o : ../Modules/kind.o
-d3dyn_cc.o : ../Modules/mp.o
-d3dyn_cc.o : ../Modules/mp_global.o
-d3dyn_cc.o : ../PH/src/phcom.o
-d3dyn_cc.o : ../PW/pwcom.o
-d3dyn_cc.o : ../PW/scf_mod.o
-d3dyn_cc.o : d3com.o
-d3ionq.o : ../Modules/constants.o
-d3ionq.o : ../Modules/io_global.o
-d3ionq.o : ../Modules/kind.o
-d3ionq.o : ../Modules/mp.o
-d3ionq.o : ../Modules/mp_global.o
-d3matrix.o : ../Modules/control_flags.o
-d3matrix.o : ../Modules/ions_base.o
-d3matrix.o : ../Modules/kind.o
-d3matrix.o : ../Modules/run_info.o
-d3matrix.o : ../PH/src/phcom.o
-d3matrix.o : ../PW/pwcom.o
-d3matrix.o : ../PW/symm_base.o
-d3matrix.o : d3com.o
-d3toten.o : ../Modules/control_flags.o
-d3toten.o : ../Modules/environment.o
-d3toten.o : ../Modules/io_files.o
-d3toten.o : ../Modules/io_global.o
-d3toten.o : ../Modules/ions_base.o
-d3toten.o : ../Modules/mp_global.o
-d3toten.o : ../PH/src/phcom.o
-d3toten.o : ../PW/pwcom.o
-d3toten.o : d3com.o
-d3vrho.o : ../Modules/cell_base.o
-d3vrho.o : ../Modules/constants.o
-d3vrho.o : ../Modules/fft_base.o
-d3vrho.o : ../Modules/fft_interfaces.o
-d3vrho.o : ../Modules/io_files.o
-d3vrho.o : ../Modules/ions_base.o
-d3vrho.o : ../Modules/kind.o
-d3vrho.o : ../Modules/mp.o
-d3vrho.o : ../Modules/mp_global.o
-d3vrho.o : ../Modules/recvec.o
-d3vrho.o : ../Modules/uspp.o
-d3vrho.o : ../Modules/wavefunctions.o
-d3vrho.o : ../PH/src/phcom.o
-d3vrho.o : ../PW/pwcom.o
-d3vrho.o : ../PW/scf_mod.o
-d3vrho.o : d3com.o
-davcio_drho2.o : ../Modules/fft_base.o
-davcio_drho2.o : ../Modules/io_global.o
-davcio_drho2.o : ../Modules/kind.o
-davcio_drho2.o : ../Modules/mp.o
-davcio_drho2.o : ../Modules/mp_global.o
-davcio_drho2.o : ../PH/src/phcom.o
-davcio_drho2.o : ../PW/pwcom.o
-dpsi_corr.o : ../Modules/kind.o
-dpsi_corr.o : ../PH/src/phcom.o
-dpsi_corr.o : ../PW/pwcom.o
-dpsi_corr.o : d3com.o
-dpsidpsidv.o : ../Modules/ions_base.o
-dpsidpsidv.o : ../Modules/kind.o
-dpsidpsidv.o : ../Modules/mp.o
-dpsidpsidv.o : ../Modules/mp_global.o
-dpsidpsidv.o : ../PH/src/phcom.o
-dpsidpsidv.o : ../PW/pwcom.o
-dpsidpsidv.o : d3com.o
-dpsidvdpsi.o : ../Modules/fft_base.o
-dpsidvdpsi.o : ../Modules/io_files.o
-dpsidvdpsi.o : ../Modules/ions_base.o
-dpsidvdpsi.o : ../Modules/kind.o
-dpsidvdpsi.o : ../Modules/mp.o
-dpsidvdpsi.o : ../Modules/mp_global.o
-dpsidvdpsi.o : ../Modules/uspp.o
-dpsidvdpsi.o : ../PH/src/phcom.o
-dpsidvdpsi.o : ../PW/pwcom.o
-dpsidvdpsi.o : d3com.o
-dqrhod2v.o : ../Modules/fft_base.o
-dqrhod2v.o : ../Modules/fft_interfaces.o
-dqrhod2v.o : ../Modules/io_files.o
-dqrhod2v.o : ../Modules/ions_base.o
-dqrhod2v.o : ../Modules/kind.o
-dqrhod2v.o : ../Modules/mp.o
-dqrhod2v.o : ../Modules/mp_global.o
-dqrhod2v.o : ../Modules/uspp.o
-dqrhod2v.o : ../Modules/wavefunctions.o
-dqrhod2v.o : ../PH/src/phcom.o
-dqrhod2v.o : ../PW/pwcom.o
-dqrhod2v.o : d3com.o
-drho_cc.o : ../Modules/kind.o
-drho_cc.o : ../PH/src/phcom.o
-drho_cc.o : ../PW/pwcom.o
-drho_cc.o : d3com.o
-drho_drc.o : ../Modules/fft_base.o
-drho_drc.o : ../Modules/fft_interfaces.o
-drho_drc.o : ../Modules/ions_base.o
-drho_drc.o : ../Modules/kind.o
-drho_drc.o : ../Modules/mp.o
-drho_drc.o : ../Modules/uspp.o
-drho_drc.o : ../PH/src/phcom.o
-drho_drc.o : ../PW/pwcom.o
-drho_drc.o : d3com.o
-drhod2v.o : ../Modules/fft_base.o
-drhod2v.o : ../Modules/ions_base.o
-drhod2v.o : ../Modules/kind.o
-drhod2v.o : ../PH/src/phcom.o
-drhod2v.o : ../PW/pwcom.o
-drhod2v.o : d3com.o
-dvdpsi.o : ../Modules/cell_base.o
-dvdpsi.o : ../Modules/fft_base.o
-dvdpsi.o : ../Modules/fft_interfaces.o
-dvdpsi.o : ../Modules/ions_base.o
-dvdpsi.o : ../Modules/mp.o
-dvdpsi.o : ../Modules/mp_global.o
-dvdpsi.o : ../Modules/recvec.o
-dvdpsi.o : ../Modules/uspp.o
-dvdpsi.o : ../PH/src/phcom.o
-dvdpsi.o : ../PW/pwcom.o
-dvdpsi.o : d3com.o
-dvscf.o : ../Modules/fft_base.o
-dvscf.o : ../Modules/fft_interfaces.o
-dvscf.o : ../Modules/ions_base.o
-dvscf.o : ../Modules/kind.o
-dvscf.o : ../Modules/uspp.o
-dvscf.o : ../PH/src/phcom.o
-dvscf.o : ../PW/pwcom.o
-dvscf.o : d3com.o
-gen_dpdvp.o : ../Modules/fft_base.o
-gen_dpdvp.o : ../Modules/io_files.o
-gen_dpdvp.o : ../Modules/ions_base.o
-gen_dpdvp.o : ../Modules/kind.o
-gen_dpdvp.o : ../Modules/mp.o
-gen_dpdvp.o : ../Modules/mp_global.o
-gen_dpdvp.o : ../Modules/uspp.o
-gen_dpdvp.o : ../Modules/wavefunctions.o
-gen_dpdvp.o : ../PH/src/phcom.o
-gen_dpdvp.o : ../PW/pwcom.o
-gen_dpdvp.o : d3com.o
-gen_dwfc.o : ../Modules/io_global.o
-gen_dwfc.o : ../PH/src/phcom.o
-gen_dwfc.o : ../PW/pwcom.o
-gen_dwfc.o : d3com.o
-incdrhoscf2.o : ../Modules/fft_base.o
-incdrhoscf2.o : ../Modules/fft_interfaces.o
-incdrhoscf2.o : ../Modules/ions_base.o
-incdrhoscf2.o : ../Modules/kind.o
-incdrhoscf2.o : ../Modules/uspp.o
-incdrhoscf2.o : ../Modules/wavefunctions.o
-incdrhoscf2.o : ../PH/src/phcom.o
-incdrhoscf2.o : ../PW/pwcom.o
-openfild3.o : ../Modules/control_flags.o
-openfild3.o : ../Modules/fft_base.o
-openfild3.o : ../Modules/io_files.o
-openfild3.o : ../Modules/io_global.o
-openfild3.o : ../Modules/mp_global.o
-openfild3.o : ../PH/src/phcom.o
-openfild3.o : ../PW/pwcom.o
-openfild3.o : d3com.o
-print_clock_d3.o : ../Modules/io_global.o
-print_clock_d3.o : d3com.o
-psymd0rho.o : ../Modules/fft_base.o
-psymd0rho.o : ../Modules/ions_base.o
-psymd0rho.o : ../Modules/kind.o
-psymd0rho.o : ../Modules/mp_global.o
-psymd0rho.o : ../PH/src/phcom.o
-psymd0rho.o : ../PW/pwcom.o
-psymd0rho.o : ../PW/symm_base.o
-psymd0rho.o : d3com.o
-qstar_d3.o : ../Modules/kind.o
-read_ef.o : ../Modules/io_global.o
-read_ef.o : ../Modules/mp.o
-read_ef.o : ../PW/pwcom.o
-read_ef.o : d3com.o
-rotate_and_add_d3.o : ../Modules/constants.o
-rotate_and_add_d3.o : ../Modules/kind.o
-set_d3irr.o : ../Modules/control_flags.o
-set_d3irr.o : ../Modules/ions_base.o
-set_d3irr.o : ../Modules/kind.o
-set_d3irr.o : ../PH/src/phcom.o
-set_d3irr.o : ../PW/pwcom.o
-set_d3irr.o : ../PW/symm_base.o
-set_d3irr.o : d3com.o
-set_efsh.o : ../Modules/fft_base.o
-set_efsh.o : ../Modules/fft_interfaces.o
-set_efsh.o : ../Modules/io_global.o
-set_efsh.o : ../Modules/kind.o
-set_efsh.o : ../Modules/mp.o
-set_efsh.o : ../Modules/mp_global.o
-set_efsh.o : ../PH/src/phcom.o
-set_efsh.o : ../PW/pwcom.o
-set_efsh.o : d3com.o
-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/fft_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
-solve_linter_d3.o : ../Modules/kind.o
-solve_linter_d3.o : ../Modules/mp.o
-solve_linter_d3.o : ../Modules/mp_global.o
-solve_linter_d3.o : ../Modules/recvec.o
-solve_linter_d3.o : ../Modules/uspp.o
-solve_linter_d3.o : ../Modules/wavefunctions.o
-solve_linter_d3.o : ../PH/src/phcom.o
-solve_linter_d3.o : ../PW/pwcom.o
-solve_linter_d3.o : d3com.o
-stop_d3.o : ../Modules/control_flags.o
-stop_d3.o : ../Modules/io_files.o
-stop_d3.o : ../Modules/mp_global.o
-stop_d3.o : ../PH/src/phcom.o
-stop_d3.o : ../PW/pwcom.o
-stop_d3.o : d3com.o
-sym_def1.o : ../Modules/kind.o
-sym_def1.o : ../PH/src/phcom.o
-sym_def1.o : ../PW/pwcom.o
-sym_def1.o : d3com.o
-symd0rho.o : ../Modules/kind.o
-trntnsc_3.o : ../Modules/kind.o
-w_1gauss.o : ../Modules/constants.o
-w_1gauss.o : ../Modules/kind.o
-write_aux.o : ../Modules/ions_base.o
-write_aux.o : ../PH/src/phcom.o
-write_aux.o : ../PW/pwcom.o
-write_aux.o : d3com.o
-write_d3dyn.o : ../Modules/kind.o
-write_igk.o : ../Modules/io_files.o
-write_igk.o : ../PH/src/phcom.o
-write_igk.o : ../PW/pwcom.o
-writed3dyn_5.o : ../Modules/io_global.o
-writed3dyn_5.o : ../Modules/ions_base.o
-writed3dyn_5.o : ../Modules/kind.o
-writed3dyn_5.o : ../PH/src/phcom.o
-writed3dyn_5.o : ../PW/pwcom.o
-writed3dyn_5.o : d3com.o

GWW/head/Makefile

@@ -9,7 +9,7 @@ IFLAGS=-I../../include
 
 # location of needed modules
 MODFLAGS= $(MOD_FLAG)../../iotk/src $(MOD_FLAG)../../Modules \
-          $(MOD_FLAG)../../PH/src $(MOD_FLAG)../../PW \
+          $(MOD_FLAG)../../PHonon/PH $(MOD_FLAG)../../PW \
 	  $(MOD_FLAG)../pw4gww $(MOD_FLAG).
 
 #location of needed libraries
@@ -26,7 +26,7 @@ phq_readin.o \
 solve_head.o 
 
 QEMODS = ../../Modules/libqemod.a
-LIBPWPH = ../pw4gww/libpw4gww.a ../../PH/src/libph.a ../../PW/libpw.a
+LIBPWPH = ../pw4gww/libpw4gww.a ../../PHonon/PH/libph.a ../../PW/libpw.a
 
 LIBMIN= ../minpack/minpacklib.a
 

GWW/head/make.depend

@@ -5,18 +5,18 @@ bcast_ph_input.o : ../../Modules/io_global.o
 bcast_ph_input.o : ../../Modules/ions_base.o
 bcast_ph_input.o : ../../Modules/mp.o
 bcast_ph_input.o : ../../Modules/run_info.o
-bcast_ph_input.o : ../../PH/src/phcom.o
-bcast_ph_input.o : ../../PH/src/ramanm.o
+bcast_ph_input.o : ../../PHonon/PH/phcom.o
+bcast_ph_input.o : ../../PHonon/PH/ramanm.o
 bcast_ph_input.o : ../pw4gww/wannier_gw.o
 bcast_ph_input1.o : ../../Modules/io_global.o
 bcast_ph_input1.o : ../../Modules/mp.o
-bcast_ph_input1.o : ../../PH/src/phcom.o
+bcast_ph_input1.o : ../../PHonon/PH/phcom.o
 close_phq.o : ../../Modules/control_flags.o
 close_phq.o : ../../Modules/io_files.o
 close_phq.o : ../../Modules/mp_global.o
 close_phq.o : ../../Modules/uspp.o
-close_phq.o : ../../PH/src/phcom.o
-close_phq.o : ../../PH/src/ramanm.o
+close_phq.o : ../../PHonon/PH/phcom.o
+close_phq.o : ../../PHonon/PH/ramanm.o
 close_phq.o : ../pw4gww/wannier_gw.o
 head.o : ../../Modules/check_stop.o
 head.o : ../../Modules/control_flags.o
@@ -27,10 +27,10 @@ head.o : ../../Modules/io_global.o
 head.o : ../../Modules/ions_base.o
 head.o : ../../Modules/kind.o
 head.o : ../../Modules/mp_global.o
-head.o : ../../PH/src/ph_restart.o
-head.o : ../../PH/src/phcom.o
-head.o : ../../PH/src/ramanm.o
-head.o : ../../PH/src/save_ph_input.o
+head.o : ../../PHonon/PH/ph_restart.o
+head.o : ../../PHonon/PH/phcom.o
+head.o : ../../PHonon/PH/ramanm.o
+head.o : ../../PHonon/PH/save_ph_input.o
 head.o : ../../PW/io_rho_xml.o
 head.o : ../../PW/noncol.o
 head.o : ../../PW/pwcom.o
@@ -44,9 +44,9 @@ openfilq.o : ../../Modules/io_global.o
 openfilq.o : ../../Modules/kind.o
 openfilq.o : ../../Modules/mp_global.o
 openfilq.o : ../../Modules/uspp.o
-openfilq.o : ../../PH/src/phcom.o
-openfilq.o : ../../PH/src/ramanm.o
-openfilq.o : ../../PH/src/save_ph_input.o
+openfilq.o : ../../PHonon/PH/phcom.o
+openfilq.o : ../../PHonon/PH/ramanm.o
+openfilq.o : ../../PHonon/PH/save_ph_input.o
 openfilq.o : ../../PW/noncol.o
 openfilq.o : ../../PW/pwcom.o
 openfilq.o : ../pw4gww/wannier_gw.o
@@ -62,7 +62,7 @@ phq_init.o : ../../Modules/mp_global.o
 phq_init.o : ../../Modules/recvec.o
 phq_init.o : ../../Modules/uspp.o
 phq_init.o : ../../Modules/wavefunctions.o
-phq_init.o : ../../PH/src/phcom.o
+phq_init.o : ../../PHonon/PH/phcom.o
 phq_init.o : ../../PW/becmod.o
 phq_init.o : ../../PW/noncol.o
 phq_init.o : ../../PW/pwcom.o
@@ -81,10 +81,10 @@ phq_readin.o : ../../Modules/parameters.o
 phq_readin.o : ../../Modules/paw_variables.o
 phq_readin.o : ../../Modules/run_info.o
 phq_readin.o : ../../Modules/uspp.o
-phq_readin.o : ../../PH/src/ph_restart.o
-phq_readin.o : ../../PH/src/phcom.o
-phq_readin.o : ../../PH/src/ramanm.o
-phq_readin.o : ../../PH/src/save_ph_input.o
+phq_readin.o : ../../PHonon/PH/ph_restart.o
+phq_readin.o : ../../PHonon/PH/phcom.o
+phq_readin.o : ../../PHonon/PH/ramanm.o
+phq_readin.o : ../../PHonon/PH/save_ph_input.o
 phq_readin.o : ../../PW/noncol.o
 phq_readin.o : ../../PW/pwcom.o
 phq_readin.o : ../pw4gww/wannier_gw.o
@@ -100,7 +100,7 @@ solve_head.o : ../../Modules/mp_global.o
 solve_head.o : ../../Modules/recvec.o
 solve_head.o : ../../Modules/uspp.o
 solve_head.o : ../../Modules/wavefunctions.o
-solve_head.o : ../../PH/src/phcom.o
+solve_head.o : ../../PHonon/PH/phcom.o
 solve_head.o : ../../PW/becmod.o
 solve_head.o : ../../PW/pwcom.o
 solve_head.o : ../../PW/realus.o

Gamma/make.depend

@@ -1,171 +0,0 @@
-a_h.o : ../Modules/cell_base.o
-a_h.o : ../Modules/constants.o
-a_h.o : ../Modules/fft_base.o
-a_h.o : ../Modules/fft_interfaces.o
-a_h.o : ../Modules/funct.o
-a_h.o : ../Modules/kind.o
-a_h.o : ../Modules/recvec.o
-a_h.o : ../Modules/uspp.o
-a_h.o : ../Modules/wavefunctions.o
-a_h.o : ../PW/becmod.o
-a_h.o : ../PW/pwcom.o
-a_h.o : ../PW/scf_mod.o
-a_h.o : cgcom.o
-cg_readin.o : ../Modules/control_flags.o
-cg_readin.o : ../Modules/io_files.o
-cg_readin.o : ../Modules/io_global.o
-cg_readin.o : ../Modules/ions_base.o
-cg_readin.o : ../Modules/kind.o
-cg_readin.o : ../Modules/mp.o
-cg_readin.o : ../Modules/uspp.o
-cg_readin.o : ../PW/noncol.o
-cg_readin.o : ../PW/pwcom.o
-cg_readin.o : ../PW/symm_base.o
-cg_readin.o : cgcom.o
-cg_setup.o : ../Modules/fft_base.o
-cg_setup.o : ../Modules/funct.o
-cg_setup.o : ../Modules/io_files.o
-cg_setup.o : ../Modules/ions_base.o
-cg_setup.o : ../Modules/kind.o
-cg_setup.o : ../Modules/mp_global.o
-cg_setup.o : ../Modules/uspp.o
-cg_setup.o : ../Modules/wavefunctions.o
-cg_setup.o : ../PW/newd.o
-cg_setup.o : ../PW/pwcom.o
-cg_setup.o : ../PW/scf_mod.o
-cg_setup.o : cgcom.o
-cg_setupdgc.o : ../Modules/fft_base.o
-cg_setupdgc.o : ../Modules/funct.o
-cg_setupdgc.o : ../Modules/kind.o
-cg_setupdgc.o : ../PW/pwcom.o
-cg_setupdgc.o : ../PW/scf_mod.o
-cg_setupdgc.o : cgcom.o
-cgcom.o : ../Modules/kind.o
-cgsolve.o : ../Modules/io_global.o
-cgsolve.o : ../Modules/kind.o
-cgsolve.o : ../PW/becmod.o
-d2ion.o : ../Modules/constants.o
-d2ion.o : ../Modules/io_global.o
-d2ion.o : ../Modules/kind.o
-d2ion.o : ../Modules/mp.o
-d2ion.o : ../Modules/mp_global.o
-dgradcorr.o : ../Modules/constants.o
-dgradcorr.o : ../Modules/fft_base.o
-dgradcorr.o : ../Modules/fft_interfaces.o
-dgradcorr.o : ../Modules/kind.o
-dielec.o : ../Modules/ions_base.o
-dielec.o : ../Modules/mp.o
-dielec.o : ../Modules/mp_global.o
-dielec.o : ../PW/pwcom.o
-dielec.o : cgcom.o
-drhodv.o : ../Modules/mp.o
-drhodv.o : ../Modules/mp_global.o
-drhodv.o : ../PW/pwcom.o
-drhodv.o : cgcom.o
-dvb_cc.o : ../Modules/fft_base.o
-dvb_cc.o : ../Modules/fft_interfaces.o
-dvb_cc.o : ../Modules/kind.o
-dvpsi_e.o : ../Modules/ions_base.o
-dvpsi_e.o : ../Modules/kind.o
-dvpsi_e.o : ../Modules/uspp.o
-dvpsi_e.o : ../Modules/wavefunctions.o
-dvpsi_e.o : ../PW/becmod.o
-dvpsi_e.o : ../PW/pwcom.o
-dvpsi_e.o : cgcom.o
-dvpsi_kb.o : ../Modules/atom.o
-dvpsi_kb.o : ../Modules/cell_base.o
-dvpsi_kb.o : ../Modules/constants.o
-dvpsi_kb.o : ../Modules/fft_base.o
-dvpsi_kb.o : ../Modules/fft_interfaces.o
-dvpsi_kb.o : ../Modules/ions_base.o
-dvpsi_kb.o : ../Modules/kind.o
-dvpsi_kb.o : ../Modules/recvec.o
-dvpsi_kb.o : ../Modules/uspp.o
-dvpsi_kb.o : ../Modules/wavefunctions.o
-dvpsi_kb.o : ../PW/becmod.o
-dvpsi_kb.o : ../PW/pwcom.o
-dvpsi_kb.o : cgcom.o
-dyndiar.o : ../Modules/io_global.o
-dyndiar.o : ../Modules/kind.o
-dynmat_init.o : ../Modules/ions_base.o
-dynmat_init.o : ../PW/pwcom.o
-dynmat_init.o : cgcom.o
-dynmatcc.o : ../Modules/atom.o
-dynmatcc.o : ../Modules/cell_base.o
-dynmatcc.o : ../Modules/constants.o
-dynmatcc.o : ../Modules/fft_base.o
-dynmatcc.o : ../Modules/fft_interfaces.o
-dynmatcc.o : ../Modules/ions_base.o
-dynmatcc.o : ../Modules/kind.o
-dynmatcc.o : ../Modules/mp.o
-dynmatcc.o : ../Modules/mp_global.o
-dynmatcc.o : ../Modules/recvec.o
-dynmatcc.o : ../Modules/uspp.o
-dynmatcc.o : ../Modules/wavefunctions.o
-dynmatcc.o : ../PW/pwcom.o
-dynmatcc.o : ../PW/scf_mod.o
-dynmatcc.o : cgcom.o
-generate_dynamical_matrix.o : ../Modules/kind.o
-generate_dynamical_matrix.o : ../PW/symme.o
-generate_effective_charges.o : ../Modules/kind.o
-generate_effective_charges.o : ../PW/symme.o
-h_h.o : ../Modules/kind.o
-h_h.o : ../Modules/recvec.o
-h_h.o : ../Modules/uspp.o
-h_h.o : ../PW/becmod.o
-h_h.o : ../PW/pwcom.o
-h_h.o : ../PW/scf_mod.o
-h_h.o : cgcom.o
-macro.o : ../PW/pwcom.o
-macro.o : cgcom.o
-phcg.o : ../Modules/check_stop.o
-phcg.o : ../Modules/constants.o
-phcg.o : ../Modules/control_flags.o
-phcg.o : ../Modules/environment.o
-phcg.o : ../Modules/fft_base.o
-phcg.o : ../Modules/funct.o
-phcg.o : ../Modules/io_files.o
-phcg.o : ../Modules/io_global.o
-phcg.o : ../Modules/ions_base.o
-phcg.o : ../Modules/mp_global.o
-phcg.o : ../PW/noncol.o
-phcg.o : ../PW/pwcom.o
-phcg.o : ../PW/scf_mod.o
-phcg.o : ../PW/symm_base.o
-phcg.o : cgcom.o
-pw_dot.o : ../Modules/kind.o
-pw_dot.o : ../Modules/mp.o
-pw_dot.o : ../Modules/mp_global.o
-pw_dot.o : ../Modules/recvec.o
-rhod2vkb.o : ../Modules/cell_base.o
-rhod2vkb.o : ../Modules/constants.o
-rhod2vkb.o : ../Modules/fft_base.o
-rhod2vkb.o : ../Modules/fft_interfaces.o
-rhod2vkb.o : ../Modules/ions_base.o
-rhod2vkb.o : ../Modules/kind.o
-rhod2vkb.o : ../Modules/mp.o
-rhod2vkb.o : ../Modules/mp_global.o
-rhod2vkb.o : ../Modules/recvec.o
-rhod2vkb.o : ../Modules/uspp.o
-rhod2vkb.o : ../Modules/wavefunctions.o
-rhod2vkb.o : ../PW/becmod.o
-rhod2vkb.o : ../PW/pwcom.o
-rhod2vkb.o : ../PW/scf_mod.o
-rhod2vkb.o : cgcom.o
-solve_e.o : ../Modules/io_global.o
-solve_e.o : ../Modules/uspp.o
-solve_e.o : ../Modules/wavefunctions.o
-solve_e.o : ../PW/becmod.o
-solve_e.o : ../PW/pwcom.o
-solve_e.o : cgcom.o
-solve_ph.o : ../Modules/io_files.o
-solve_ph.o : ../Modules/io_global.o
-solve_ph.o : ../Modules/uspp.o
-solve_ph.o : ../Modules/wavefunctions.o
-solve_ph.o : ../PW/becmod.o
-solve_ph.o : ../PW/pwcom.o
-solve_ph.o : cgcom.o
-writedyn.o : ../Modules/ions_base.o
-writedyn.o : ../Modules/run_info.o
-writedyn.o : ../PW/pwcom.o
-writedyn.o : cgcom.o

Makefile

@@ -7,7 +7,7 @@ default :
 	@echo 'where target is one of the following:'
 	@echo '  pw           basic code for scf, structure optimization, MD'
 	@echo '  cp           CP code: CP MD with ultrasoft pseudopotentials'
-	@echo '  ph           phonon code'
+	@echo '  ph           phonon code, Gamma-only version and third-order derivatives'
 	@echo '  neb          code for Nudged Elastic Band method'
 	@echo '  tddfpt       time dependent dft code'
 	@echo '  pp           postprocessing programs'
@@ -48,8 +48,8 @@ cp : bindir mods liblapack libblas libs libiotk
 	else $(MAKE) $(MFLAGS) TLDEPS= all ; fi ) ; fi
 
 ph : bindir mods libs pw
-	if test -d PH ; then \
-	( cd PH ; if test "$(MAKE)" = "" ; then make $(MFLAGS) TLDEPS= all ; \
+	if test -d PHonon ; then \
+	( cd PHonon ; if test "$(MAKE)" = "" ; then make $(MFLAGS) TLDEPS= all ; \
 	else $(MAKE) $(MFLAGS) TLDEPS= all ; fi ) ; fi
 
 neb : bindir mods libs pw
@@ -67,21 +67,11 @@ pp : bindir mods libs pw
 	( cd PP ; if test "$(MAKE)" = "" ; then make $(MFLAGS) TLDEPS= all ; \
 	else $(MAKE) $(MFLAGS) TLDEPS= all ; fi ) ; fi
 
-gamma : bindir mods libs pw
-	if test -d Gamma ; then \
-	( cd Gamma ; if test "$(MAKE)" = "" ; then make $(MFLAGS) TLDEPS= all ; \
-	else $(MAKE) $(MFLAGS) TLDEPS= all ; fi ) ; fi
-
 pwcond : bindir mods libs pw pp
 	if test -d PWCOND ; then \
 	( cd PWCOND ; if test "$(MAKE)" = "" ; then make $(MFLAGS) TLDEPS= all ; \
 	else $(MAKE) $(MFLAGS) TLDEPS= all ; fi ) ; fi
 
-d3 : bindir mods libs pw ph
-	if test -d D3 ; then \
-	( cd D3 ; if test "$(MAKE)" = "" ; then make $(MFLAGS) TLDEPS= all ; \
-	else $(MAKE) $(MFLAGS) TLDEPS= all ; fi ) ; fi
-
 vdw : bindir mods libs pw ph pp
 	if test -d VdW ; then \
 	( cd VdW ; if test "$(MAKE)" = "" ; then make $(MFLAGS) TLDEPS= all ; \

PH/Makefile

@@ -1,19 +0,0 @@
-# Makefile for PH
-# Adapted from TDDFPT main Makefile
-
-default: all
-
-all:
-	if test -d src ; then \
-	( cd src ; if test "$(MAKE)" = "" ; then make $(MFLAGS) $@; \
-	else $(MAKE) $(MFLAGS) $@ ; fi ) ; fi ; \
-
-clean :
-	if test -d src ; then \
-	( cd src ; if test "$(MAKE)" = "" ; then make clean ; \
-	else $(MAKE) clean ; fi ) ; fi ;\
-
-distclean: clean
-
-
-

PHonon/D3/Makefile

@@ -1,10 +1,12 @@
 # Makefile for 3rd derivative calculations - D3
 
-include ../make.sys
+include ../../make.sys
 
 # location of needed modules
-MODFLAGS= $(MOD_FLAG)../iotk/src $(MOD_FLAG)../Modules \
-          $(MOD_FLAG)../PW $(MOD_FLAG)../PH/src $(MOD_FLAG).
+MODFLAGS= $(MOD_FLAG)../../iotk/src $(MOD_FLAG)../../Modules \
+          $(MOD_FLAG)../../PW $(MOD_FLAG)../../PHonon/PH $(MOD_FLAG).
+
+LIBOBJS        = ../../flib/ptools.a ../../flib/flib.a ../../clib/clib.a ../../iotk/src/libiotk.a
 
 D3OBJS = \
 allocate_d3.o \
@@ -62,22 +64,26 @@ write_d3dyn.o \
 write_igk.o \
 writed3dyn_5.o
 
-PHOBJS = ../PH/src/libph.a
-PWOBJS = ../PW/libpw.a
-QEMODS = ../Modules/libqemod.a
+PHOBJS = ../../PHonon/PH/libph.a
+PWOBJS = ../../PW/libpw.a
+QEMODS = ../../Modules/libqemod.a
 
-TLDEPS= bindir mods libs pw ph
+TLDEPS= bindir mods libs pw
+TLDEPS2 = phonon
 
-all : tldeps d3.x
+all : tldeps tldeps2 d3.x
 
 d3.x : $(D3OBJS) $(PHOBJS) $(PWOBJS) $(QEMODS) $(LIBOBJS)
 	$(LD) $(LDFLAGS) -o d3.x $(D3OBJS) \
 		$(PHOBJS) $(PWOBJS) $(QEMODS) $(LIBOBJS) $(LIBS)
-	- ( cd ../bin ; ln -fs ../D3/d3.x . )
+	- ( cd ../../bin ; ln -fs ../../PHonon/D3/d3.x . )
 tldeps:
-	test -n "$(TLDEPS)" && ( cd .. ; $(MAKE) $(MFLAGS) $(TLDEPS) || exit 1) || :
+	test -n "$(TLDEPS)" && ( cd ../.. ; $(MAKE) $(MFLAGS) $(TLDEPS) || exit 1) || :
+tldeps2:
+	test -n "$(TLDEPS2)" && ( cd ../ ; $(MAKE) $(MFLAGS) $(TLDEPS2) || exit 1) || :
 
 clean :
 	- /bin/rm -f d3.x *.o *~ *.F90 *.d *.i *.mod *.L
+	- /bin/rm -f ../../bin/d3.x
 
 include make.depend

PHonon/D3/make.depend

@@ -0,0 +1,355 @@
+allocate_d3.o : ../../Modules/ions_base.o
+allocate_d3.o : ../../Modules/uspp.o
+allocate_d3.o : ../../PHonon/PH/phcom.o
+allocate_d3.o : ../../PW/pwcom.o
+allocate_d3.o : d3com.o
+allocate_pert_d3.o : ../../Modules/ions_base.o
+allocate_pert_d3.o : ../../Modules/kind.o
+allocate_pert_d3.o : ../../PHonon/PH/phcom.o
+allocate_pert_d3.o : d3com.o
+bcast_d3_input.o : ../../Modules/control_flags.o
+bcast_d3_input.o : ../../Modules/io_files.o
+bcast_d3_input.o : ../../Modules/ions_base.o
+bcast_d3_input.o : ../../Modules/mp.o
+bcast_d3_input.o : ../../Modules/run_info.o
+bcast_d3_input.o : ../../PHonon/PH/phcom.o
+bcast_d3_input.o : ../../PW/pwcom.o
+bcast_d3_input.o : d3com.o
+ch_psi_all2.o : ../../Modules/kind.o
+ch_psi_all2.o : ../../Modules/mp.o
+ch_psi_all2.o : ../../Modules/mp_global.o
+ch_psi_all2.o : ../../Modules/uspp.o
+ch_psi_all2.o : ../../PHonon/PH/phcom.o
+ch_psi_all2.o : ../../PW/becmod.o
+ch_psi_all2.o : ../../PW/pwcom.o
+close_open.o : ../../Modules/io_files.o
+close_open.o : ../../Modules/io_global.o
+close_open.o : ../../PHonon/PH/phcom.o
+close_open.o : ../../PW/pwcom.o
+close_open.o : d3com.o
+d0rhod2v.o : ../../Modules/fft_base.o
+d0rhod2v.o : ../../Modules/fft_interfaces.o
+d0rhod2v.o : ../../Modules/io_files.o
+d0rhod2v.o : ../../Modules/io_global.o
+d0rhod2v.o : ../../Modules/ions_base.o
+d0rhod2v.o : ../../Modules/kind.o
+d0rhod2v.o : ../../Modules/mp.o
+d0rhod2v.o : ../../Modules/mp_global.o
+d0rhod2v.o : ../../Modules/uspp.o
+d0rhod2v.o : ../../Modules/wavefunctions.o
+d0rhod2v.o : ../../PHonon/PH/phcom.o
+d0rhod2v.o : ../../PW/pwcom.o
+d0rhod2v.o : d3com.o
+d2mxc.o : ../../Modules/constants.o
+d2mxc.o : ../../Modules/kind.o
+d3_exc.o : ../../Modules/fft_base.o
+d3_exc.o : ../../Modules/io_global.o
+d3_exc.o : ../../Modules/ions_base.o
+d3_exc.o : ../../Modules/kind.o
+d3_exc.o : ../../Modules/mp.o
+d3_exc.o : ../../Modules/mp_global.o
+d3_exc.o : ../../PHonon/PH/phcom.o
+d3_exc.o : ../../PW/pwcom.o
+d3_exc.o : ../../PW/scf_mod.o
+d3_exc.o : d3com.o
+d3_init.o : ../../Modules/atom.o
+d3_init.o : ../../Modules/fft_base.o
+d3_init.o : ../../Modules/ions_base.o
+d3_init.o : ../../Modules/mp.o
+d3_init.o : ../../Modules/uspp.o
+d3_init.o : ../../PHonon/PH/phcom.o
+d3_init.o : ../../PW/pwcom.o
+d3_init.o : ../../PW/symm_base.o
+d3_init.o : d3com.o
+d3_readin.o : ../../Modules/control_flags.o
+d3_readin.o : ../../Modules/io_files.o
+d3_readin.o : ../../Modules/io_global.o
+d3_readin.o : ../../Modules/ions_base.o
+d3_readin.o : ../../Modules/mp.o
+d3_readin.o : ../../Modules/run_info.o
+d3_readin.o : ../../Modules/uspp.o
+d3_readin.o : ../../PHonon/PH/phcom.o
+d3_readin.o : ../../PW/noncol.o
+d3_readin.o : ../../PW/pwcom.o
+d3_readin.o : d3com.o
+d3_recover.o : ../../Modules/io_global.o
+d3_recover.o : ../../Modules/mp.o
+d3_recover.o : ../../PHonon/PH/phcom.o
+d3_recover.o : ../../PW/pwcom.o
+d3_recover.o : d3com.o
+d3_setup.o : ../../Modules/constants.o
+d3_setup.o : ../../Modules/control_flags.o
+d3_setup.o : ../../Modules/fft_base.o
+d3_setup.o : ../../Modules/funct.o
+d3_setup.o : ../../Modules/io_files.o
+d3_setup.o : ../../Modules/io_global.o
+d3_setup.o : ../../Modules/ions_base.o
+d3_setup.o : ../../Modules/kind.o
+d3_setup.o : ../../Modules/mp.o
+d3_setup.o : ../../Modules/mp_global.o
+d3_setup.o : ../../Modules/uspp.o
+d3_setup.o : ../../PHonon/PH/phcom.o
+d3_setup.o : ../../PW/pwcom.o
+d3_setup.o : ../../PW/scf_mod.o
+d3_setup.o : ../../PW/symm_base.o
+d3_setup.o : d3com.o
+d3_summary.o : ../../Modules/control_flags.o
+d3_summary.o : ../../Modules/fft_base.o
+d3_summary.o : ../../Modules/io_global.o
+d3_summary.o : ../../Modules/ions_base.o
+d3_summary.o : ../../Modules/kind.o
+d3_summary.o : ../../Modules/run_info.o
+d3_summary.o : ../../PHonon/PH/phcom.o
+d3_summary.o : ../../PW/pwcom.o
+d3_summary.o : ../../PW/symm_base.o
+d3_summary.o : d3com.o
+d3_symdyn.o : ../../Modules/kind.o
+d3_symdyn.o : ../../Modules/mp.o
+d3_symdyn.o : ../../Modules/mp_global.o
+d3_symdynph.o : ../../Modules/constants.o
+d3_symdynph.o : ../../Modules/kind.o
+d3_valence.o : ../../Modules/ions_base.o
+d3_valence.o : ../../Modules/kind.o
+d3_valence.o : ../../Modules/mp.o
+d3_valence.o : ../../Modules/mp_global.o
+d3_valence.o : ../../PHonon/PH/phcom.o
+d3_valence.o : ../../PW/pwcom.o
+d3_valence.o : d3com.o
+d3com.o : ../../Modules/kind.o
+d3dyn_cc.o : ../../Modules/fft_base.o
+d3dyn_cc.o : ../../Modules/fft_interfaces.o
+d3dyn_cc.o : ../../Modules/funct.o
+d3dyn_cc.o : ../../Modules/ions_base.o
+d3dyn_cc.o : ../../Modules/kind.o
+d3dyn_cc.o : ../../Modules/mp.o
+d3dyn_cc.o : ../../Modules/mp_global.o
+d3dyn_cc.o : ../../PHonon/PH/phcom.o
+d3dyn_cc.o : ../../PW/pwcom.o
+d3dyn_cc.o : ../../PW/scf_mod.o
+d3dyn_cc.o : d3com.o
+d3ionq.o : ../../Modules/constants.o
+d3ionq.o : ../../Modules/io_global.o
+d3ionq.o : ../../Modules/kind.o
+d3ionq.o : ../../Modules/mp.o
+d3ionq.o : ../../Modules/mp_global.o
+d3matrix.o : ../../Modules/control_flags.o
+d3matrix.o : ../../Modules/ions_base.o
+d3matrix.o : ../../Modules/kind.o
+d3matrix.o : ../../Modules/run_info.o
+d3matrix.o : ../../PHonon/PH/phcom.o
+d3matrix.o : ../../PW/pwcom.o
+d3matrix.o : ../../PW/symm_base.o
+d3matrix.o : d3com.o
+d3toten.o : ../../Modules/control_flags.o
+d3toten.o : ../../Modules/environment.o
+d3toten.o : ../../Modules/io_files.o
+d3toten.o : ../../Modules/io_global.o
+d3toten.o : ../../Modules/ions_base.o
+d3toten.o : ../../Modules/mp_global.o
+d3toten.o : ../../PHonon/PH/phcom.o
+d3toten.o : ../../PW/pwcom.o
+d3toten.o : d3com.o
+d3vrho.o : ../../Modules/cell_base.o
+d3vrho.o : ../../Modules/constants.o
+d3vrho.o : ../../Modules/fft_base.o
+d3vrho.o : ../../Modules/fft_interfaces.o
+d3vrho.o : ../../Modules/io_files.o
+d3vrho.o : ../../Modules/ions_base.o
+d3vrho.o : ../../Modules/kind.o
+d3vrho.o : ../../Modules/mp.o
+d3vrho.o : ../../Modules/mp_global.o
+d3vrho.o : ../../Modules/recvec.o
+d3vrho.o : ../../Modules/uspp.o
+d3vrho.o : ../../Modules/wavefunctions.o
+d3vrho.o : ../../PHonon/PH/phcom.o
+d3vrho.o : ../../PW/pwcom.o
+d3vrho.o : ../../PW/scf_mod.o
+d3vrho.o : d3com.o
+davcio_drho2.o : ../../Modules/fft_base.o
+davcio_drho2.o : ../../Modules/io_global.o
+davcio_drho2.o : ../../Modules/kind.o
+davcio_drho2.o : ../../Modules/mp.o
+davcio_drho2.o : ../../Modules/mp_global.o
+davcio_drho2.o : ../../PHonon/PH/phcom.o
+davcio_drho2.o : ../../PW/pwcom.o
+dpsi_corr.o : ../../Modules/kind.o
+dpsi_corr.o : ../../PHonon/PH/phcom.o
+dpsi_corr.o : ../../PW/pwcom.o
+dpsi_corr.o : d3com.o
+dpsidpsidv.o : ../../Modules/ions_base.o
+dpsidpsidv.o : ../../Modules/kind.o
+dpsidpsidv.o : ../../Modules/mp.o
+dpsidpsidv.o : ../../Modules/mp_global.o
+dpsidpsidv.o : ../../PHonon/PH/phcom.o
+dpsidpsidv.o : ../../PW/pwcom.o
+dpsidpsidv.o : d3com.o
+dpsidvdpsi.o : ../../Modules/fft_base.o
+dpsidvdpsi.o : ../../Modules/io_files.o
+dpsidvdpsi.o : ../../Modules/ions_base.o
+dpsidvdpsi.o : ../../Modules/kind.o
+dpsidvdpsi.o : ../../Modules/mp.o
+dpsidvdpsi.o : ../../Modules/mp_global.o
+dpsidvdpsi.o : ../../Modules/uspp.o
+dpsidvdpsi.o : ../../PHonon/PH/phcom.o
+dpsidvdpsi.o : ../../PW/pwcom.o
+dpsidvdpsi.o : d3com.o
+dqrhod2v.o : ../../Modules/fft_base.o
+dqrhod2v.o : ../../Modules/fft_interfaces.o
+dqrhod2v.o : ../../Modules/io_files.o
+dqrhod2v.o : ../../Modules/ions_base.o
+dqrhod2v.o : ../../Modules/kind.o
+dqrhod2v.o : ../../Modules/mp.o
+dqrhod2v.o : ../../Modules/mp_global.o
+dqrhod2v.o : ../../Modules/uspp.o
+dqrhod2v.o : ../../Modules/wavefunctions.o
+dqrhod2v.o : ../../PHonon/PH/phcom.o
+dqrhod2v.o : ../../PW/pwcom.o
+dqrhod2v.o : d3com.o
+drho_cc.o : ../../Modules/kind.o
+drho_cc.o : ../../PHonon/PH/phcom.o
+drho_cc.o : ../../PW/pwcom.o
+drho_cc.o : d3com.o
+drho_drc.o : ../../Modules/fft_base.o
+drho_drc.o : ../../Modules/fft_interfaces.o
+drho_drc.o : ../../Modules/ions_base.o
+drho_drc.o : ../../Modules/kind.o
+drho_drc.o : ../../Modules/mp.o
+drho_drc.o : ../../Modules/uspp.o
+drho_drc.o : ../../PHonon/PH/phcom.o
+drho_drc.o : ../../PW/pwcom.o
+drho_drc.o : d3com.o
+drhod2v.o : ../../Modules/fft_base.o
+drhod2v.o : ../../Modules/ions_base.o
+drhod2v.o : ../../Modules/kind.o
+drhod2v.o : ../../PHonon/PH/phcom.o
+drhod2v.o : ../../PW/pwcom.o
+drhod2v.o : d3com.o
+dvdpsi.o : ../../Modules/cell_base.o
+dvdpsi.o : ../../Modules/fft_base.o
+dvdpsi.o : ../../Modules/fft_interfaces.o
+dvdpsi.o : ../../Modules/ions_base.o
+dvdpsi.o : ../../Modules/mp.o
+dvdpsi.o : ../../Modules/mp_global.o
+dvdpsi.o : ../../Modules/recvec.o
+dvdpsi.o : ../../Modules/uspp.o
+dvdpsi.o : ../../PHonon/PH/phcom.o
+dvdpsi.o : ../../PW/pwcom.o
+dvdpsi.o : d3com.o
+dvscf.o : ../../Modules/fft_base.o
+dvscf.o : ../../Modules/fft_interfaces.o
+dvscf.o : ../../Modules/ions_base.o
+dvscf.o : ../../Modules/kind.o
+dvscf.o : ../../Modules/uspp.o
+dvscf.o : ../../PHonon/PH/phcom.o
+dvscf.o : ../../PW/pwcom.o
+dvscf.o : d3com.o
+gen_dpdvp.o : ../../Modules/fft_base.o
+gen_dpdvp.o : ../../Modules/io_files.o
+gen_dpdvp.o : ../../Modules/ions_base.o
+gen_dpdvp.o : ../../Modules/kind.o
+gen_dpdvp.o : ../../Modules/mp.o
+gen_dpdvp.o : ../../Modules/mp_global.o
+gen_dpdvp.o : ../../Modules/uspp.o
+gen_dpdvp.o : ../../Modules/wavefunctions.o
+gen_dpdvp.o : ../../PHonon/PH/phcom.o
+gen_dpdvp.o : ../../PW/pwcom.o
+gen_dpdvp.o : d3com.o
+gen_dwfc.o : ../../Modules/io_global.o
+gen_dwfc.o : ../../PHonon/PH/phcom.o
+gen_dwfc.o : ../../PW/pwcom.o
+gen_dwfc.o : d3com.o
+incdrhoscf2.o : ../../Modules/fft_base.o
+incdrhoscf2.o : ../../Modules/fft_interfaces.o
+incdrhoscf2.o : ../../Modules/ions_base.o
+incdrhoscf2.o : ../../Modules/kind.o
+incdrhoscf2.o : ../../Modules/uspp.o
+incdrhoscf2.o : ../../Modules/wavefunctions.o
+incdrhoscf2.o : ../../PHonon/PH/phcom.o
+incdrhoscf2.o : ../../PW/pwcom.o
+openfild3.o : ../../Modules/control_flags.o
+openfild3.o : ../../Modules/fft_base.o
+openfild3.o : ../../Modules/io_files.o
+openfild3.o : ../../Modules/io_global.o
+openfild3.o : ../../Modules/mp_global.o
+openfild3.o : ../../PHonon/PH/phcom.o
+openfild3.o : ../../PW/pwcom.o
+openfild3.o : d3com.o
+print_clock_d3.o : ../../Modules/io_global.o
+print_clock_d3.o : d3com.o
+psymd0rho.o : ../../Modules/fft_base.o
+psymd0rho.o : ../../Modules/ions_base.o
+psymd0rho.o : ../../Modules/kind.o
+psymd0rho.o : ../../Modules/mp_global.o
+psymd0rho.o : ../../PHonon/PH/phcom.o
+psymd0rho.o : ../../PW/pwcom.o
+psymd0rho.o : ../../PW/symm_base.o
+psymd0rho.o : d3com.o
+qstar_d3.o : ../../Modules/kind.o
+read_ef.o : ../../Modules/io_global.o
+read_ef.o : ../../Modules/mp.o
+read_ef.o : ../../PW/pwcom.o
+read_ef.o : d3com.o
+rotate_and_add_d3.o : ../../Modules/constants.o
+rotate_and_add_d3.o : ../../Modules/kind.o
+set_d3irr.o : ../../Modules/control_flags.o
+set_d3irr.o : ../../Modules/ions_base.o
+set_d3irr.o : ../../Modules/kind.o
+set_d3irr.o : ../../PHonon/PH/phcom.o
+set_d3irr.o : ../../PW/pwcom.o
+set_d3irr.o : ../../PW/symm_base.o
+set_d3irr.o : d3com.o
+set_efsh.o : ../../Modules/fft_base.o
+set_efsh.o : ../../Modules/fft_interfaces.o
+set_efsh.o : ../../Modules/io_global.o
+set_efsh.o : ../../Modules/kind.o
+set_efsh.o : ../../Modules/mp.o
+set_efsh.o : ../../Modules/mp_global.o
+set_efsh.o : ../../PHonon/PH/phcom.o
+set_efsh.o : ../../PW/pwcom.o
+set_efsh.o : d3com.o
+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/fft_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
+solve_linter_d3.o : ../../Modules/kind.o
+solve_linter_d3.o : ../../Modules/mp.o
+solve_linter_d3.o : ../../Modules/mp_global.o
+solve_linter_d3.o : ../../Modules/recvec.o
+solve_linter_d3.o : ../../Modules/uspp.o
+solve_linter_d3.o : ../../Modules/wavefunctions.o
+solve_linter_d3.o : ../../PHonon/PH/phcom.o
+solve_linter_d3.o : ../../PW/pwcom.o
+solve_linter_d3.o : d3com.o
+stop_d3.o : ../../Modules/control_flags.o
+stop_d3.o : ../../Modules/io_files.o
+stop_d3.o : ../../Modules/mp_global.o
+stop_d3.o : ../../PHonon/PH/phcom.o
+stop_d3.o : ../../PW/pwcom.o
+stop_d3.o : d3com.o
+sym_def1.o : ../../Modules/kind.o
+sym_def1.o : ../../PHonon/PH/phcom.o
+sym_def1.o : ../../PW/pwcom.o
+sym_def1.o : d3com.o
+symd0rho.o : ../../Modules/kind.o
+trntnsc_3.o : ../../Modules/kind.o
+w_1gauss.o : ../../Modules/constants.o
+w_1gauss.o : ../../Modules/kind.o
+write_aux.o : ../../Modules/ions_base.o
+write_aux.o : ../../PHonon/PH/phcom.o
+write_aux.o : ../../PW/pwcom.o
+write_aux.o : d3com.o
+write_d3dyn.o : ../../Modules/kind.o
+write_igk.o : ../../Modules/io_files.o
+write_igk.o : ../../PHonon/PH/phcom.o
+write_igk.o : ../../PW/pwcom.o
+writed3dyn_5.o : ../../Modules/io_global.o
+writed3dyn_5.o : ../../Modules/ions_base.o
+writed3dyn_5.o : ../../Modules/kind.o
+writed3dyn_5.o : ../../PHonon/PH/phcom.o
+writed3dyn_5.o : ../../PW/pwcom.o
+writed3dyn_5.o : d3com.o

PHonon/Doc/Makefile

@@ -23,13 +23,13 @@ clean:
 	- rm -f $(PDFS) $(AUXS) $(LOGS) $(OUTS) $(TOCS) *~
 	- rm -rf user_guide/
 	- rm -f INPUT_*.html INPUT_*.txt INPUT_*.xml
-	- rm -rf ../../Doc/INPUT_CP*.*
+	- rm -rf ../../Doc/INPUT_PH.* ../../Doc/INPUT_D3.*
 
 
 user_guide: user_guide.pdf
 	rm -rf user_guide/
 	latex2html \
-                -t "User's Guide for The Quantum ESPRESSO Car-Parrinello Molecular Dynamics" \
+                -t "User's Guide for the PHonon package" \
                 -html_version 3.2,math \
                 -toc_depth 5 -split 5 -toc_stars -show_section_numbers \
                 -local_icons -image_type png \
@@ -47,20 +47,20 @@ user_guide: user_guide.pdf
 	@echo ""
 
 
-defs: INPUT_CP.html INPUT_CP.txt INPUT_CPPP.html INPUT_CPPP.txt link_on_main_doc
-INPUT_CP.html: %.html: %.def
+defs: INPUT_PH.html INPUT_PH.txt INPUT_D3.html INPUT_D3.txt link_on_main_doc
+INPUT_PH.html: %.html: %.def
 	$(HELPDOC) $<
-INPUT_CP.txt: %.txt: %.def
+INPUT_PH.txt: %.txt: %.def
 	$(HELPDOC) $<
-INPUT_CPPP.html: %.html: %.def
+INPUT_D3.html: %.html: %.def
 	$(HELPDOC) $<
-INPUT_CPPP.txt: %.txt: %.def
+INPUT_D3.txt: %.txt: %.def
 	$(HELPDOC) $<
 
 link_on_main_doc:
-	-( cd ../../Doc ; ln -fs ../CPV/Doc/INPUT_CP.html . ; \
-	ln -fs ../CPV/Doc/INPUT_CP.xml . ; \
-	ln -fs ../CPV/Doc/INPUT_CP.txt . ; \
-	ln -fs ../CPV/Doc/INPUT_CPPP.html . ; \
-	ln -fs ../CPV/Doc/INPUT_CPPP.xml . ; \
-	ln -fs ../CPV/Doc/INPUT_CPPP.txt)
+	-( cd ../../Doc ; ln -fs ../PH/Doc/INPUT_PH.html . ; \
+	ln -fs ../PH/Doc/INPUT_PH.xml . ; \
+	ln -fs ../PH/Doc/INPUT_PH.txt . ; \
+	ln -fs ../PH/Doc/INPUT_D3.html . ; \
+	ln -fs ../PH/Doc/INPUT_D3.xml . ; \
+	ln -fs ../PH/Doc/INPUT_D3.txt)

PHonon/Doc/user_guide.tex

@@ -0,0 +1,547 @@
+\documentclass[12pt,a4paper]{article}
+\def\version{4.3.2}
+\def\qe{{\sc Quantum ESPRESSO}}
+
+\usepackage{html}
+
+% BEWARE: don't revert from graphicx for epsfig, because latex2html
+% doesn't handle epsfig commands !!!
+\usepackage{graphicx}
+
+\textwidth = 17cm
+\textheight = 24cm
+\topmargin =-1 cm
+\oddsidemargin = 0 cm
+
+\def\pwx{\texttt{pw.x}}
+\def\cpx{\texttt{cp.x}}
+\def\phx{\texttt{ph.x}}
+\def\nebx{\texttt{neb.x}}
+\def\configure{\texttt{configure}}
+\def\PWscf{\texttt{PWscf}}
+\def\PHonon{\texttt{PHonon}}
+\def\CP{\texttt{CP}}
+\def\PostProc{\texttt{PostProc}}
+\def\make{\texttt{make}}
+
+\begin{document} 
+\author{}
+\date{}
+
+\def\qeImage{../../Doc/quantum_espresso.pdf}
+\def\democritosImage{../../Doc/democritos.pdf}
+
+%\begin{htmlonly}
+%\def\qeImage{../../Doc/quantum_espresso.png}
+%\def\democritosImage{../../Doc/democritos.png}
+%\end{htmlonly}
+
+\title{
+  \includegraphics[width=5cm]{\qeImage} \hskip 2cm
+  \includegraphics[width=6cm]{\democritosImage}\\
+  \vskip 1cm
+  % title
+  \Huge User's Guide for the \PHonon\ package \smallskip
+  \Large (version \version)
+}
+
+%\latexonly
+%\title{
+% \epsfig{figure=quantum_espresso.png,width=5cm}\hskip 2cm
+% \epsfig{figure=democritos.png,width=6cm}\vskip 1cm
+%  % title
+%  \Huge User's Guide for \PHonon\ \smallskip
+%  \Large (version \version)
+%}
+%\endlatexonly
+
+\maketitle
+
+\tableofcontents
+
+\section{Introduction}
+
+This guide covers the installation and usage of \PHonon\ (opEn-Source 
+Package for the calculation of vibrational properties through 
+Density Functional Perturbation Theory)
+, version \version.
+
+\PHonon\ is part of the \qe\ distribution and can not be compiled 
+nor used independently.
+
+Further documentation, beyond what is provided in this guide, can be found in:
+\begin{itemize}
+\item the \texttt{pw\_forum} mailing list (\texttt{pw\_forum@pwscf.org}).
+   You can subscribe to this list, browse and search its archives
+   (links in \texttt{http://www.quantum-espresso.org/contacts.php}).
+   See section \ref{SubSec:Contacts}, ``Contacts'', for more info.
+  \item the \texttt{Doc/} directory of the \qe\ distribution,
+   containing a detailed description of input data for most codes
+   in files \texttt{INPUT\_*.txt} and \texttt{INPUT\_*.html},
+   plus and a few additional pdf documents
+  \item the \qe\ web site:\\
+   \texttt{http://www.quantum-espresso.org};
+  \item the \qe\ Wiki:\\
+   \texttt{http://www.quantum-espresso.org/wiki/index.php/Main\_Page}.
+\end{itemize}
+People who want to contribute to \qe\ should read the 
+Developer Manual: \texttt{Doc/developer\_man.pdf}.
+
+All trademarks mentioned in this guide belong to their respective owners.
+
+\PHonon\ can perform the following types of calculations:
+\begin{itemize}
+  \item phonon frequencies and eigenvectors at a generic wave vector,
+  using Density-Functional Perturbation Theory;
+  \item effective charges and dielectric tensors;
+  \item electron-phonon interaction coefficients for metals;
+  \item interatomic force constants in real space;
+  \item third-order anharmonic phonon lifetimes;
+  \item Infrared and Raman (nonresonant) cross section.
+\end{itemize}
+\PHonon\ can be used whenever \PWscf\ can be 
+used, with the exceptions of DFT+U, nonlocal VdW and hybrid functionals. 
+USPP and PAW are not implemented for higher-order response calculations.
+See the header of file \texttt{PH/phonon.f90} for a complete and
+updated list of what \PHonon\ can and cannot do.
+Calculations, in the Quasi-Harmonic approximations, of the vibrational 
+free energy can be performed using the \texttt{QHA}  package.
+
+In the following, the cited affiliation is either the current one 
+or the one where the last known contribution was done.
+
+The \PHonon\ package
+was originally developed by Stefano Baroni, Stefano
+de Gironcoli, Andrea Dal Corso (SISSA), Paolo Giannozzi, and many others.
+We quote in particular:
+\begin{itemize}
+  \item Michele Lazzeri (Univ.Paris VI) for the 2n+1 code and Raman 
+  cross section calculation with 2nd-order response;
+ \item Andrea Dal Corso for USPP, noncolinear, spin-orbit
+ extensions to \PHonon.
+ \end{itemize}
+
+This guide was mostly written by Paolo Giannozzi.
+
+We shall greatly appreciate if scientific work done using this code will 
+contain an explicit acknowledgment and the following reference:
+\begin{quote}
+P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni,
+D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso,
+S. Fabris, G. Fratesi, S. de Gironcoli, R. Gebauer, U. Gerstmann,
+C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari,
+F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto,
+C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov,
+P. Umari, R. M. Wentzcovitch, J.Phys.:Condens.Matter 21, 395502 (2009),
+http://arxiv.org/abs/0906.2569
+\end{quote}
+
+\section{Installation}
+
+\subsection{Download}
+
+\begin{tabular}{ll} 
+\texttt{PH/}      & \PHonon: source files for phonon calculations (\texttt{ph.x})
+                   and analysis\\
+\texttt{Gamma/}  & \PHonon: source files for Gamma-only phonon calculation
+                  (\texttt{phcg.x})\\
+\texttt{D3/}     & \PHonon: source files for third-order derivative 
+                  calculations (\texttt{d3.x})\\
+\end{tabular}
+
+\subsection{Prerequisites}
+\label{Sec:Installation}
+
+\subsection{\configure}
+
+
+\subsection{Compilation}
+
+for phonon calculations:
+\begin{itemize}
+  \item \phx\ : Calculates phonon frequencies and displacement patterns,
+    dielectric tensors, effective charges (uses data produced by \pwx). 
+  \item \texttt{dynmat.x}: applies various kinds of Acoustic Sum Rule (ASR),
+    calculates LO-TO splitting at ${\bf q} = 0$ in insulators, IR and Raman
+    cross sections (if the coefficients have been properly calculated),
+    from the dynamical matrix produced by \phx
+  \item \texttt{q2r.x}: calculates Interatomic Force Constants (IFC) in real space
+    from dynamical matrices produced by \phx\ on a regular {\bf q}-grid 
+ \item \texttt{matdyn.x}: produces phonon frequencies at a generic wave vector
+    using the IFC file calculated by \texttt{q2r.x}; may also calculate phonon DOS, 
+    the electron-phonon coefficient $\lambda$, the function $\alpha^2F(\omega)$
+\item \texttt{lambda.x}: also calculates $\lambda$ and $\alpha^2F(\omega)$,
+   plus $T_c$ for  superconductivity using the McMillan formula
+\item \texttt{make d3} produces \texttt{D3/d3.x}:
+  calculates anharmonic phonon lifetimes (third-order derivatives
+  of the energy), using data produced by \pwx\ and \phx\ (USPP 
+  and PAW not supported). 
+\item \texttt{make gamma} produces \texttt{Gamma/phcg.x}: 
+  a version of \phx\ that calculates phonons at ${\bf q} = 0$ using
+  conjugate-gradient minimization of the density functional expanded to
+  second-order. Only the $\Gamma$ (${\bf k} = 0$) point is used for Brillouin zone
+  integration. It is faster and takes less memory than \phx, but does
+  not support USPP and PAW.
+\end{itemize}
+   
+\subsection{Running examples}
+\label{SubSec:Examples}
+
+\section{Parallelism}
+\label{Sec:para}
+
+\subsection{Running on parallel machines}
+\label{SubSec:para}
+
+\subsection{Parallelization levels}
+
+{\bf images}: Processors can then be divided into different "images",
+corresponding to a point in configuration space (i.e. to
+a different set of atomic positions) for NEB calculations;
+to one (or more than one) "irrep" or wave-vector in phonon
+calculations.
+
+{\bf pools}: When k-point sampling is used, each image group can be 
+subpartitioned into "pools", and k-points can distributed to pools.
+Within each pool, reciprocal space basis set (PWs)
+and real-space grids are distributed across processors.
+This is usually referred to as "PW parallelization".
+All linear-algebra operations on array of  PW / 
+real-space grids are automatically and effectively parallelized.
+3D FFT is used to transform electronic wave functions from
+reciprocal to real space and vice versa. The 3D FFT is
+parallelized by distributing planes of the 3D grid in real
+space to processors (in reciprocal space, it is columns of
+G-vectors that are distributed to processors). 
+
+{\bf task groups}: 
+In order to allow good parallelization of the 3D FFT when 
+the number of processors exceeds the number of FFT planes,
+data can be redistributed to "task groups" so that each group 
+can process several wavefunctions at the same time.
+
+{\bf linear-algebra group}:
+A further level of parallelization, independent on
+PW or k-point parallelization, is the parallelization of
+subspace diagonalization (\pwx) or iterative orthonormalization
+(\cpx). Both operations required the diagonalization of 
+arrays whose dimension is the number of Kohn-Sham states
+(or a small multiple). All such arrays are distributed block-like
+across the ``linear-algebra group'', a subgroup of the pool of processors,
+organized in a square 2D grid. As a consequence the number of processors
+in the linear-algebra group is given by $n^2$, where $n$ is an integer;
+$n^2$ must be smaller than the number of processors of a single pool.
+The diagonalization is then performed
+in parallel using standard linear algebra operations.
+(This diagonalization is used by, but should not be confused with,
+the iterative Davidson algorithm). One can choose to compile
+ScaLAPACK if available, internal built-in algorithms otherwise.
+
+{\bf Communications}:
+Images and pools are loosely coupled and processors communicate
+between different images and pools only once in a while, whereas
+processors within each pool are tightly coupled and communications
+are significant. This means that Gigabit ethernet (typical for
+cheap PC clusters) is ok up to 4-8 processors per pool, but {\em fast}
+communication hardware (e.g. Mirynet or comparable) is absolutely 
+needed beyond 8 processors per pool.
+
+{\bf Choosing parameters}:
+To control the number of processors in each group,
+command line switches: \texttt{-nimage}, \texttt{-npools},
+\texttt{-ntg}, \texttt{northo} (for \cpx) or \texttt{-ndiag}
+(for \pwx) are used.
+As an example consider the following command line:
+\begin{verbatim}
+mpirun -np 4096 ./pw.x -nimage 8 -npool 2 -ntg 8 -ndiag 144 -input my.input
+\end{verbatim}
+This executes \PWscf\ on 4096 processors, to simulate a system
+with 8 images, each of which is distributed across 512 processors.
+k-points are distributed across 2 pools of 256 processors each, 
+3D FFT is performed using 8 task groups (64 processors each, so
+the 3D real-space grid is cut into 64 slices), and the diagonalization
+of the subspace Hamiltonian is distributed to a square grid of 144
+processors (12x12).
+
+Default values are: \texttt{-nimage 1 -npool 1 -ntg 1} ; 
+\texttt{ndiag} is set to 1 if ScaLAPACK is not compiled,
+it is set to the square integer smaller than or equal to  half the number 
+of processors of each pool.
+
+\paragraph{phonon on grid}
+
+\section{Using \PHonon}
+
+Phonon calculation is presently a two-step process.
+First, you have to find the ground-state atomic and electronic configuration;
+Second, you can calculate phonons using Density-Functional Perturbation Theory.
+Further processing to calculate Interatomic Force Constants, to add macroscopic
+electric field and impose Acoustic Sum Rules at q=0 may be needed.
+In the following, we will indicate by $q$ the phonon wavevectors, 
+while $k$ will indicate Bloch vectors used for summing over the Brillouin Zone.
+
+Since version 4.0 it is possible to safely stop execution of 
+\phx\ code using
+the same mechanism of the \pwx\ code, i.e. by creating a file \texttt{prefix.EXIT} in the 
+working directory. Execution can be resumed by setting \texttt{recover=.true.} 
+in the subsequent input data.
+
+\subsection{Single-q calculation}
+
+The phonon code \phx\ calculates normal modes at a given q-vector, starting
+from data files produced by \pwx with a simple SCF calculation.
+NOTE: the alternative procedure in which a band-structure calculation 
+with \texttt{calculation='phonon} was performed as an intermediate step is no
+longer implemented since version 4.1. It is also no longer needed to
+specify \texttt{lnscf=.true.} for $q\ne 0$.
+
+The output data file appear in the directory specified by variables outdir,
+with names specified by variable prefix. After the output file(s) has been
+produced (do not remove any of the files, unless you know which are used
+and which are not), you can run \phx.
+    
+The first input line of \phx\ is a job identifier. At the second line the
+namelist \&INPUTPH starts. The meaning of the variables in the namelist
+(most of them having a default value) is described in file 
+\texttt{Doc/INPUT\_PH.*}. Variables \texttt{outdir} and \texttt{prefix} 
+must be the same as in the input data of \pwx. Presently
+you must also specify \texttt{amass(i)} (a real variable): the atomic mass 
+of atomic type $i$.
+
+After the namelist you must specify the q-vector of the phonon mode,
+in Cartesian coordinates and in units of $2\pi/a$.
+    
+Notice that the dynamical matrix calculated by \phx\ at $q=0$ does not
+contain the non-analytic term occurring in polar materials, i.e. there is no
+LO-TO splitting in insulators. Moreover no Acoustic Sum Rule (ASR) is
+applied. In order to have the complete dynamical matrix at $q=0$ including
+the non-analytic terms, you need to calculate effective charges by specifying
+option \texttt{epsil=.true.} to \phx. This is however not possible (because
+not physical!) for metals (i.e. any system subject to a broadening).
+
+At $q=0$, use program \texttt{dynmat.x} to calculate the correct LO-TO 
+splitting, IR cross sections, and to impose various forms of ASR. 
+If \phx\ was instructed to calculate Raman coefficients, 
+\texttt{dynmat.x} will also calculate Raman cross sections
+for a typical experimental setup.
+Input documentation in the header of \texttt{PH/dynmat.f90}.
+
+A sample phonon calculation is performed in Example 02.
+
+\subsection{Calculation of interatomic force constants in real space}
+
+First, dynamical matrices are calculated and saved for a suitable uniform 
+grid of q-vectors (only those in the Irreducible Brillouin Zone of the
+crystal are needed). Although this can be done one q-vector at the time, a
+simpler procedure is to specify variable \texttt{ldisp=.true.} and to set 
+variables \texttt{nq1}, \texttt{nq2}, \texttt{nq3} to some suitable 
+Monkhorst-Pack grid, that will be automatically generated, centered at $q=0$. 
+Do not forget to specify \texttt{epsil=.true.} in the input data of
+\phx\ if you want the correct TO-LO splitting in polar
+materials.
+    
+Second, code \texttt{q2r.x} reads the dynamical matrices produced in the
+preceding step and Fourier-transform them, writing a file of Interatomic Force
+Constants in real space, up to a distance that depends on the size of the grid
+of q-vectors. Input documentation in the header of \texttt{PH/q2r.f90}.
+
+Program \texttt{matdyn.x} may be used to produce phonon modes and
+frequencies at any q using the Interatomic Force Constants file as input.
+Input documentation in the header of \texttt{PH/matdyn.f90}.
+
+For more details, see Example 06.
+
+\subsection{Calculation of electron-phonon interaction coefficients}
+
+The calculation of electron-phonon coefficients in metals is made difficult 
+by the slow convergence of the sum at the Fermi energy. It is convenient to 
+use a coarse k-point grid to calculate phonons on a suitable wavevector grid;
+a dense k-point grid to calculate the sum at the Fermi energy. The calculation
+proceeds in this way:
+\begin{enumerate}
+\item a scf calculation for the dense k-point grid (or a scf calculation 
+followed by a non-scf one on the dense k-point grid); specify 
+option \texttt{la2f=.true.} to \pwx\ in order to save a file with 
+the eigenvalues on the dense k-point grid. The latter MUST contain 
+all k and k+q grid points used in the subsequent electron-phonon 
+calculation. All grids MUST be unshifted, i.e. include $k=0$.
+\item a normal scf + phonon dispersion calculation on the coarse k-point
+grid, specifying option \texttt{elph=.true.}. and the file name where
+the self-consistent first-order variation of the potential is to be 
+stored: variable \texttt{fildvscf}).
+The electron-phonon coefficients are calculated using several
+values of Gaussian broadening (see \texttt{PH/elphon.f90}) because this quickly
+shows whether results are converged or not with respect to the k-point grid
+and Gaussian broadening.
+\item Finally, you can use \texttt{matdyn.x} and \texttt{lambda.x} 
+(input documentation in the header of \texttt{PH/lambda.f90})
+to get the $\alpha^2F(\omega)$ function, the electron-phonon coefficient
+$\lambda$, and an estimate of the critical temperature $T_c$.
+\end{enumerate}
+For more details, see Example 07.
+
+\subsection{Distributed Phonon calculations}
+A complete phonon dispersion calculation can be quite long and
+expensive, but it can be split into a number of semi-independent 
+calculations, using options \texttt{start\_q}, \texttt{last\_q},
+\texttt{start\_irr}, \texttt{last\_irr}. An example on how to 
+distribute the calculations and collect the results can be found
+in \texttt{examples/GRID\_example}. Reference:\\
+{\it Calculation of Phonon Dispersions on the GRID using Quantum
+     ESPRESSO},
+     R. di Meo, A. Dal Corso, P. Giannozzi, and S. Cozzini, in 
+     {\it Chemistry and Material Science Applications on Grid Infrastructures},
+     editors: S. Cozzini, A. Lagan\`a, ICTP Lecture Notes Series, 
+     Vol. 24, pp.165-183 (2009). 
+
+\section{Performances}
+
+\subsection{Execution time}
+
+
+\subsection{Memory requirements}
+
+A typical self-consistency or molecular-dynamics run requires a maximum
+memory in the order of $O$ double precision complex numbers, where
+$$ O = m M N + P N + p N_1 N_2 N_3 + q N_{r1} N_{r2} N_{r3}$$
+with $m, p, q$ = small factors; all other variables have the same meaning as
+above. Note that if the $\Gamma-$point only ($k=0$) is used to sample the 
+Brillouin Zone, the value of N will be cut into half.
+
+The memory required by the phonon code follows the same patterns, with
+somewhat larger factors $m, p, q$.
+
+\subsection{File space requirements}
+
+\section{Troubleshooting}
+
+\paragraph{ph.x stops with {\em error reading file}}
+The data file produced by \pwx\ is bad or incomplete or produced
+by an incompatible version of the code.
+In parallel execution: if you did not set \texttt{wf\_collect=.true.}, the number
+of processors and pools for the phonon run should be the same as for the
+self-consistent run; all files must be visible to all processors.
+
+\paragraph{ph.x mumbles something like {\em cannot recover} or {\em error
+  reading recover file}} 
+You have a bad restart file from a preceding failed execution.
+Remove all files \texttt{recover*} in \texttt{outdir}.
+
+\paragraph{ph.x says {\em occupation numbers probably wrong} and
+ continues} You have a
+metallic or spin-polarized system but occupations are not set to 
+\texttt{'smearing'}.
+
+\paragraph{ph.x does not yield acoustic modes with zero frequency at $q=0$}
+This may not be an error: the Acoustic Sum Rule (ASR) is never exactly
+verified, because the system is never exactly translationally
+invariant as it should be.  The calculated frequency of the acoustic
+mode is typically less than 10 cm$^{-1}$, but in some cases it may be
+much higher, up to 100 cm$^{-1}$. The ultimate test is to diagonalize
+the dynamical matrix with program \texttt{dynmat.x}, imposing the ASR. If you
+obtain an acoustic mode with a much smaller $\omega$ (let us say 
+$< 1 \mbox{cm}^{-1}$ ) 
+with all other modes virtually unchanged, you can trust your results.
+
+''The problem is [...] in the fact that the XC 
+energy is computed in real space on a discrete grid and hence the
+total energy is invariant (...) only for translation in the FFT
+grid. Increasing the charge density cutoff increases the grid density
+thus making the integral more exact thus reducing the problem,
+unfortunately rather slowly...This problem is usually more severe for
+GGA  than with LDA because the GGA functionals have functional forms
+that vary more strongly with the position; particularly so for
+isolated molecules or system with significant portions of "vacuum"
+because in the exponential tail of the charge density a) the finite
+cutoff  (hence there is an effect due to cutoff) induces oscillations
+in rho and b) the reduced gradient is diverging.''(info by Stefano de
+Gironcoli, June 2008) 
+
+\paragraph{ph.x yields really lousy phonons, with bad or negative
+  frequencies or wrong symmetries or gross ASR violations} 
+Possible reasons
+\begin{itemize}
+\item if this happens only for acoustic modes at $q=0$ that should
+  have $\omega=0$: Acoustic Sum Rule violation, see the item before
+  this one.
+\item wrong data file read.
+\item wrong atomic masses given in input will yield wrong frequencies
+  (but the content of file fildyn should be valid, since the force
+  constants, not the dynamical matrix, are written to file). 
+\item convergence threshold for either SCF (\texttt{conv\_thr}) or phonon
+  calculation (\texttt{tr2\_ph}) too large: try to reduce them. 
+\item maybe your system does have negative or strange phonon
+  frequencies, with the approximations you used. A negative frequency
+  signals a mechanical instability of the chosen structure. Check that
+  the structure is reasonable, and check the following parameters: 
+\begin{itemize}
+\item The cutoff for wavefunctions, \texttt{ecutwfc}
+\item For USPP: the cutoff for the charge density, \texttt{ecutrho}
+\item The k-point grid, especially for metallic systems.
+\end{itemize}
+\end{itemize}
+Note that "negative" frequencies are actually imaginary: the negative
+sign flags eigenvalues of the dynamical matrix for which $\omega^2 <
+0$. 
+
+\paragraph{{\em Wrong degeneracy} error in star\_q}
+Verify the q-vector for which you are calculating phonons. In order to
+check whether a symmetry operation belongs to the small group of $q$,
+the code compares $q$ and the rotated $q$, with an acceptance tolerance of  
+$10^{-5}$ (set in routine \texttt{PW/eqvect.f90}). You may run into trouble if
+your q-vector differs from a high-symmetry point by an amount in that
+order of magnitude.
+
+\section{Frequently Asked Questions}
+
+\paragraph{ Is there a simple way to determine the symmetry of a given 
+phonon mode?} 
+
+A symmetry analyzer was added in v.3.2 by Andrea Dal Corso. 
+Other packages that perform symmetry analysis of phonons and normal modes:\\
+ISOTROPY package: http://stokes.byu.edu/iso/isotropy.html\\
+ACKJ, ACMI packages: http://www.cpc.cs.qub.ac.uk.
+
+\paragraph{I am not getting zero acoustic mode frequencies, why? }
+
+Because the Acoustic Sum Rule (ASR), i.e. the translational invariance,
+is violated in approximated calculations. In PW calculations, 
+the main and most irreducible violation comes from the discreteness
+of the FFT grid. There may be other reasons, though, notably
+insufficient convergence: "Recently I found that the parameters
+\texttt{tr2\_ph} for the phonons and \texttt{conv\_thr} for the 
+ground state can affect the quality of the phonon calculation,
+ especially the "vanishing" frequencies for molecules."
+(Info from Katalyn Gaal-Nagy). Anyway: if the nonzero frequencies are
+small, you can impose the ASR to the dynamical matrix, usually with
+excellent results.
+
+Nonzero frequencies for rotational modes of a molecule are a fictitious 
+effect of the finite supercell size, or else, of a less than perfect
+convergence of the geometry of the molecule.
+
+\paragraph{Why do I get negative phonon frequencies? }
+
+"Negative" frequencies actually are "imaginary" frequencies 
+($\omega^2<0$). If these occur for acoustic frequencies at Gamma point, 
+or for rotational modes of a molecule, see above.
+In all other cases: it depends. It may be a problem of bad
+convergence (see above), or it may signal a real instability.
+
+\paragraph{Why do I get a message {\em no elec. field with metals}? }
+
+If you want to calculate the contribution of macroscopic electric 
+fields to phonons -- a quantity that is well-defined in insulators 
+only --- you cannot use smearing in the scf calculation, or else the
+code will complain. 
+
+\paragraph{How can I calculate Raman/IR coefficients in metals?}
+
+You cannot: they are well defined only for insulators.
+
+\paragraph{How can I calculate the electron-phonon coefficients
+in insulators?}
+
+You cannot: the current implementation is for metals only.
+
+\end{document}

PHonon/Gamma/Makefile

@@ -1,10 +1,12 @@
 # Makefile for Gamma-only phonon code
 
-include ../make.sys
+include ../../make.sys
 
 # location of needed modules
-MODFLAGS= $(MOD_FLAG)../iotk/src $(MOD_FLAG)../Modules \
-          $(MOD_FLAG)../PW $(MOD_FLAG).
+MODFLAGS= $(MOD_FLAG)../../iotk/src $(MOD_FLAG)../../Modules \
+          $(MOD_FLAG)../../PW $(MOD_FLAG).
+
+LIBOBJS        = ../../flib/ptools.a ../../flib/flib.a ../../clib/clib.a ../../iotk/src/libiotk.a
 
 CGOBJS = \
 a_h.o \
@@ -36,8 +38,8 @@ solve_ph.o \
 writedyn.o \
 zvscal.o
 
-PWOBJS = ../PW/libpw.a
-QEMODS = ../Modules/libqemod.a
+PWOBJS = ../../PW/libpw.a
+QEMODS = ../../Modules/libqemod.a
 
 TLDEPS= bindir mods libs pw
 
@@ -46,11 +48,12 @@ all : tldeps phcg.x
 phcg.x : $(PWOBJS) $(CGOBJS) $(QEMODS) $(LIBOBJS)
 	$(LD) $(LDFLAGS) -o phcg.x \
 		$(CGOBJS) $(PWOBJS) $(QEMODS) $(LIBOBJS) $(LIBS)
-	- ( cd ../bin ; ln -fs ../Gamma/phcg.x . )
+	- ( cd ../../bin ; ln -fs ../../PHonon/Gamma/phcg.x . )
 tldeps:
-	test -n "$(TLDEPS)" && ( cd .. ; $(MAKE) $(MFLAGS) $(TLDEPS) || exit 1) || :
+	test -n "$(TLDEPS)" && ( cd ../.. ; $(MAKE) $(MFLAGS) $(TLDEPS) || exit 1) || :
 
 clean :
 	- /bin/rm -f *.x *.o *.d *.i *~ *.F90 *.mod *.L
+	- /bin/rm -f ../../bin/phcg.x
 
 include make.depend

PHonon/Gamma/make.depend

@@ -0,0 +1,173 @@
+a_h.o : ../../Modules/cell_base.o
+a_h.o : ../../Modules/constants.o
+a_h.o : ../../Modules/fft_base.o
+a_h.o : ../../Modules/fft_interfaces.o
+a_h.o : ../../Modules/funct.o
+a_h.o : ../../Modules/kind.o
+a_h.o : ../../Modules/recvec.o
+a_h.o : ../../Modules/uspp.o
+a_h.o : ../../Modules/wavefunctions.o
+a_h.o : ../../PW/becmod.o
+a_h.o : ../../PW/pwcom.o
+a_h.o : ../../PW/scf_mod.o
+a_h.o : cgcom.o
+cg_readin.o : ../../Modules/control_flags.o
+cg_readin.o : ../../Modules/io_files.o
+cg_readin.o : ../../Modules/io_global.o
+cg_readin.o : ../../Modules/ions_base.o
+cg_readin.o : ../../Modules/kind.o
+cg_readin.o : ../../Modules/mp.o
+cg_readin.o : ../../Modules/uspp.o
+cg_readin.o : ../../PW/noncol.o
+cg_readin.o : ../../PW/pwcom.o
+cg_readin.o : ../../PW/symm_base.o
+cg_readin.o : cgcom.o
+cg_setup.o : ../../Modules/fft_base.o
+cg_setup.o : ../../Modules/funct.o
+cg_setup.o : ../../Modules/io_files.o
+cg_setup.o : ../../Modules/ions_base.o
+cg_setup.o : ../../Modules/kind.o
+cg_setup.o : ../../Modules/mp_global.o
+cg_setup.o : ../../Modules/uspp.o
+cg_setup.o : ../../Modules/wavefunctions.o
+cg_setup.o : ../../PW/newd.o
+cg_setup.o : ../../PW/pwcom.o
+cg_setup.o : ../../PW/scf_mod.o
+cg_setup.o : cgcom.o
+cg_setupdgc.o : ../../Modules/fft_base.o
+cg_setupdgc.o : ../../Modules/funct.o
+cg_setupdgc.o : ../../Modules/kind.o
+cg_setupdgc.o : ../../PW/pwcom.o
+cg_setupdgc.o : ../../PW/scf_mod.o
+cg_setupdgc.o : cgcom.o
+cgcom.o : ../../Modules/kind.o
+cgsolve.o : ../../Modules/io_global.o
+cgsolve.o : ../../Modules/kind.o
+cgsolve.o : ../../PW/becmod.o
+d2ion.o : ../../Modules/constants.o
+d2ion.o : ../../Modules/io_global.o
+d2ion.o : ../../Modules/kind.o
+d2ion.o : ../../Modules/mp.o
+d2ion.o : ../../Modules/mp_global.o
+dgradcorr.o : ../../Modules/constants.o
+dgradcorr.o : ../../Modules/fft_base.o
+dgradcorr.o : ../../Modules/fft_interfaces.o
+dgradcorr.o : ../../Modules/kind.o
+dielec.o : ../../Modules/ions_base.o
+dielec.o : ../../Modules/mp.o
+dielec.o : ../../Modules/mp_global.o
+dielec.o : ../../PW/pwcom.o
+dielec.o : cgcom.o
+drhodv.o : ../../Modules/mp.o
+drhodv.o : ../../Modules/mp_global.o
+drhodv.o : ../../PW/pwcom.o
+drhodv.o : cgcom.o
+dvb_cc.o : ../../Modules/fft_base.o
+dvb_cc.o : ../../Modules/fft_interfaces.o
+dvb_cc.o : ../../Modules/kind.o
+dvpsi_e.o : ../../Modules/ions_base.o
+dvpsi_e.o : ../../Modules/kind.o
+dvpsi_e.o : ../../Modules/uspp.o
+dvpsi_e.o : ../../Modules/wavefunctions.o
+dvpsi_e.o : ../../PW/becmod.o
+dvpsi_e.o : ../../PW/pwcom.o
+dvpsi_e.o : cgcom.o
+dvpsi_kb.o : ../../Modules/atom.o
+dvpsi_kb.o : ../../Modules/cell_base.o
+dvpsi_kb.o : ../../Modules/constants.o
+dvpsi_kb.o : ../../Modules/fft_base.o
+dvpsi_kb.o : ../../Modules/fft_interfaces.o
+dvpsi_kb.o : ../../Modules/ions_base.o
+dvpsi_kb.o : ../../Modules/kind.o
+dvpsi_kb.o : ../../Modules/recvec.o
+dvpsi_kb.o : ../../Modules/uspp.o
+dvpsi_kb.o : ../../Modules/wavefunctions.o
+dvpsi_kb.o : ../../PW/becmod.o
+dvpsi_kb.o : ../../PW/pwcom.o
+dvpsi_kb.o : cgcom.o
+dyndiar.o : ../../Modules/constants.o
+dyndiar.o : ../../Modules/io_global.o
+dyndiar.o : ../../Modules/kind.o
+dynmat_init.o : ../../Modules/ions_base.o
+dynmat_init.o : ../../PW/pwcom.o
+dynmat_init.o : cgcom.o
+dynmatcc.o : ../../Modules/atom.o
+dynmatcc.o : ../../Modules/cell_base.o
+dynmatcc.o : ../../Modules/constants.o
+dynmatcc.o : ../../Modules/fft_base.o
+dynmatcc.o : ../../Modules/fft_interfaces.o
+dynmatcc.o : ../../Modules/ions_base.o
+dynmatcc.o : ../../Modules/kind.o
+dynmatcc.o : ../../Modules/mp.o
+dynmatcc.o : ../../Modules/mp_global.o
+dynmatcc.o : ../../Modules/recvec.o
+dynmatcc.o : ../../Modules/uspp.o
+dynmatcc.o : ../../Modules/wavefunctions.o
+dynmatcc.o : ../../PW/pwcom.o
+dynmatcc.o : ../../PW/scf_mod.o
+dynmatcc.o : cgcom.o
+generate_dynamical_matrix.o : ../../Modules/kind.o
+generate_dynamical_matrix.o : ../../PW/symme.o
+generate_effective_charges.o : ../../Modules/kind.o
+generate_effective_charges.o : ../../PW/symme.o
+h_h.o : ../../Modules/kind.o
+h_h.o : ../../Modules/recvec.o
+h_h.o : ../../Modules/uspp.o
+h_h.o : ../../PW/becmod.o
+h_h.o : ../../PW/pwcom.o
+h_h.o : ../../PW/scf_mod.o
+h_h.o : cgcom.o
+macro.o : ../../PW/pwcom.o
+macro.o : cgcom.o
+phcg.o : ../../Modules/check_stop.o
+phcg.o : ../../Modules/constants.o
+phcg.o : ../../Modules/control_flags.o
+phcg.o : ../../Modules/environment.o
+phcg.o : ../../Modules/fft_base.o
+phcg.o : ../../Modules/funct.o
+phcg.o : ../../Modules/io_files.o
+phcg.o : ../../Modules/io_global.o
+phcg.o : ../../Modules/ions_base.o
+phcg.o : ../../Modules/mp_global.o
+phcg.o : ../../PW/noncol.o
+phcg.o : ../../PW/pwcom.o
+phcg.o : ../../PW/scf_mod.o
+phcg.o : ../../PW/symm_base.o
+phcg.o : cgcom.o
+pw_dot.o : ../../Modules/kind.o
+pw_dot.o : ../../Modules/mp.o
+pw_dot.o : ../../Modules/mp_global.o
+pw_dot.o : ../../Modules/recvec.o
+rhod2vkb.o : ../../Modules/cell_base.o
+rhod2vkb.o : ../../Modules/constants.o
+rhod2vkb.o : ../../Modules/fft_base.o
+rhod2vkb.o : ../../Modules/fft_interfaces.o
+rhod2vkb.o : ../../Modules/ions_base.o
+rhod2vkb.o : ../../Modules/kind.o
+rhod2vkb.o : ../../Modules/mp.o
+rhod2vkb.o : ../../Modules/mp_global.o
+rhod2vkb.o : ../../Modules/recvec.o
+rhod2vkb.o : ../../Modules/uspp.o
+rhod2vkb.o : ../../Modules/wavefunctions.o
+rhod2vkb.o : ../../PW/becmod.o
+rhod2vkb.o : ../../PW/pwcom.o
+rhod2vkb.o : ../../PW/scf_mod.o
+rhod2vkb.o : cgcom.o
+solve_e.o : ../../Modules/io_global.o
+solve_e.o : ../../Modules/uspp.o
+solve_e.o : ../../Modules/wavefunctions.o
+solve_e.o : ../../PW/becmod.o
+solve_e.o : ../../PW/pwcom.o
+solve_e.o : cgcom.o
+solve_ph.o : ../../Modules/io_files.o
+solve_ph.o : ../../Modules/io_global.o
+solve_ph.o : ../../Modules/uspp.o
+solve_ph.o : ../../Modules/wavefunctions.o
+solve_ph.o : ../../PW/becmod.o
+solve_ph.o : ../../PW/pwcom.o
+solve_ph.o : cgcom.o
+writedyn.o : ../../Modules/constants.o
+writedyn.o : ../../Modules/ions_base.o
+writedyn.o : ../../Modules/run_info.o
+writedyn.o : ../../PW/pwcom.o
+writedyn.o : cgcom.o

PHonon/Makefile

@@ -0,0 +1,38 @@
+# Makefile for PH
+# Adapted from TDDFPT main Makefile
+
+default: all
+
+all: phonon phgamma_only third_order
+
+phonon:
+	if test -d PH ; then \
+	( cd PH ; if test "$(MAKE)" = "" ; then make $(MFLAGS) all; \
+	else $(MAKE) $(MFLAGS) all ; fi ) ; fi
+phgamma_only:
+	if test -d Gamma; then \
+	( cd Gamma ; if test "$(MAKE)" = "" ; then make $(MFLAGS) all; \
+	else $(MAKE) $(MFLAGS) all ; fi ) ; fi
+third_order:
+	if test -d D3; then \
+	( cd D3 ; if test "$(MAKE)" = "" ; then make $(MFLAGS) all; \
+	else $(MAKE) $(MFLAGS) all ; fi ) ; fi
+
+clean: phonon_clean phgamma_only_clean third_order_clean
+
+phonon_clean:
+	if test -d src ; then \
+	( cd src ; if test "$(MAKE)" = "" ; then make clean ; \
+	else $(MAKE) clean ; fi ) ; fi
+
+phgamma_only_clean:
+	if test -d Gamma ; then \
+	( cd Gamma ; if test "$(MAKE)" = ""; then make clean; \
+	else $(MAKE) clean ; fi ) ; fi
+
+third_order_clean:
+	if test -d D3 ; then \
+	( cd D3 ; if test "$(MAKE)" = ""; then make clean; \
+	else $(MAKE) clean ; fi ) ; fi
+
+distclean: clean

PHonon/PH/Makefile

@@ -200,27 +200,27 @@ all : tldeps libph.a ph.x dynmat.x matdyn.x q2r.x lambda.x fqha.x
 ph.x : phonon.o libph.a $(PWOBJS) $(LIBOBJS)
 	$(LD) $(LDFLAGS) -o ph.x phonon.o libph.a \
 		 $(PWOBJS) $(QEMODS) $(LIBOBJS) $(LIBS)
-	- ( cd ../../bin ; ln -fs ../PH/src/ph.x . )
+	- ( cd ../../bin ; ln -fs ../PHonon/PH/ph.x . )
 
 dynmat.x : dynmat.o rigid.o libph.a $(PWOBJS)  $(MODULES) $(LIBOBJS)
 	$(LD) $(LDFLAGS) -o $@ dynmat.o rigid.o libph.a \
 		 $(PWOBJS) $(QEMODS) $(LIBOBJS) $(LIBS)
-	- ( cd ../../bin ; ln -fs ../PH/src/$@ . )
+	- ( cd ../../bin ; ln -fs ../PHonon/PH/$@ . )
 
 matdyn.x : matdyn.o rigid.o libph.a $(PWOBJS)  $(MODULES) $(LIBOBJS)
 	$(LD) $(LDFLAGS) -o $@ matdyn.o rigid.o libph.a \
 		 $(PWOBJS) $(QEMODS) $(LIBOBJS) $(LIBS)
-	- ( cd ../../bin ; ln -fs ../PH/src/$@ . )
+	- ( cd ../../bin ; ln -fs ../PHonon/PH/$@ . )
 
 q2r.x : q2r.o rigid.o libph.a $(PWOBJS)  $(MODULES) $(LIBOBJS)
 	$(LD) $(LDFLAGS) -o $@ q2r.o rigid.o libph.a \
 		 $(PWOBJS) $(QEMODS) $(LIBOBJS) $(LIBS)
-	- ( cd ../../bin ; ln -fs ../PH/src/$@ . )
+	- ( cd ../../bin ; ln -fs ../PHonon/PH/$@ . )
 
 lambda.x : lambda.o $(PWOBJS) $(QEMODS) $(LIBOBJS)
 	$(LD) $(LDFLAGS) -o $@ lambda.o \
                  $(PWOBJS) $(QEMODS) $(LIBOBJS) $(LIBS)
-	- ( cd ../../bin ; ln -fs ../PH/src/$@ . )
+	- ( cd ../../bin ; ln -fs ../PHonon/PH/$@ . )
 
 fqha.o :
 	$(MPIF90) $(FFLAGS_NOOPT) -c fqha.f90
@@ -228,7 +228,7 @@ fqha.o :
 fqha.x : fqha.o $(PWOBJS) $(QEMODS) $(LIBOBJS)
 	$(LD) $(LDFLAGS) -o $@ fqha.o \
                  $(PWOBJS) $(QEMODS) $(LIBOBJS) $(LIBS)
-	- ( cd ../../bin ; ln -fs ../PH/src/$@ . )
+	- ( cd ../../bin ; ln -fs ../PHonon/PH/$@ . )
 
 tldeps:
 	test -n "$(TLDEPS)" && ( cd ../.. ; $(MAKE) $(MFLAGS) $(TLDEPS) || exit 1) || :