From 2496b745bd1fc5902289e4c2264d252a7b7b4eab Mon Sep 17 00:00:00 2001 From: marsamos Date: Wed, 21 Sep 2011 13:43:24 +0000 Subject: [PATCH] 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 | 355 ------------ GWW/head/Makefile | 4 +- GWW/head/make.depend | 36 +- Gamma/make.depend | 171 ------ Makefile | 16 +- PH/Makefile | 19 - {D3 => PHonon/D3}/Makefile | 26 +- {D3 => PHonon/D3}/allocate_d3.f90 | 0 {D3 => PHonon/D3}/allocate_pert_d3.f90 | 0 {D3 => PHonon/D3}/bcast_d3_input.f90 | 0 {D3 => PHonon/D3}/ch_psi_all2.f90 | 0 {D3 => PHonon/D3}/close_open.f90 | 0 {D3 => PHonon/D3}/d0rhod2v.f90 | 0 {D3 => PHonon/D3}/d2mxc.f90 | 0 {D3 => PHonon/D3}/d3_exc.f90 | 0 {D3 => PHonon/D3}/d3_init.f90 | 0 {D3 => PHonon/D3}/d3_readin.f90 | 0 {D3 => PHonon/D3}/d3_recover.f90 | 0 {D3 => PHonon/D3}/d3_setup.f90 | 0 {D3 => PHonon/D3}/d3_summary.f90 | 0 {D3 => PHonon/D3}/d3_symdyn.f90 | 0 {D3 => PHonon/D3}/d3_symdynph.f90 | 0 {D3 => PHonon/D3}/d3_valence.f90 | 0 {D3 => PHonon/D3}/d3com.f90 | 0 {D3 => 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0 {PH/src => PHonon/PH}/smallgq.f90 | 0 {PH/src => PHonon/PH}/solve_e.f90 | 0 {PH/src => PHonon/PH}/solve_e2.f90 | 0 {PH/src => PHonon/PH}/solve_e_fpol.f90 | 0 {PH/src => PHonon/PH}/solve_e_nscf.f90 | 0 {PH/src => PHonon/PH}/solve_linter.f90 | 0 {PH/src => PHonon/PH}/star_q.f90 | 0 {PH/src => PHonon/PH}/stop_ph.f90 | 0 {PH/src => PHonon/PH}/summarize.f90 | 0 {PH/src => PHonon/PH}/sym_and_write_zue.f90 | 0 {PH/src => PHonon/PH}/sym_def.f90 | 0 {PH/src => PHonon/PH}/sym_dmag.f90 | 0 {PH/src => PHonon/PH}/sym_dmage.f90 | 0 {PH/src => PHonon/PH}/symdvscf.f90 | 0 {PH/src => PHonon/PH}/symdyn_munu.f90 | 0 {PH/src => PHonon/PH}/symdynph_gq.f90 | 0 {PH/src => PHonon/PH}/syme.f90 | 0 {PH/src => PHonon/PH}/syme2.f90 | 0 {PH/src => PHonon/PH}/symm.f90 | 0 {PH/src => PHonon/PH}/tra_write_matrix.f90 | 0 .../PH}/transform_alphasum_nc.f90 | 0 .../PH}/transform_alphasum_so.f90 | 0 .../PH}/transform_dbecsum_nc.f90 | 0 .../PH}/transform_dbecsum_so.f90 | 0 {PH/src => PHonon/PH}/transform_int_nc.f90 | 0 {PH/src => PHonon/PH}/transform_int_so.f90 | 0 {PH/src => PHonon/PH}/trntnsc.f90 | 0 {PH/src => PHonon/PH}/write_dyn_on_file.f90 | 0 .../PH}/write_epsilon_and_zeu.f90 | 0 {PH/src => PHonon/PH}/write_matrix.f90 | 0 {PH/src => PHonon/PH}/write_ramtns.f90 | 0 {PH/src => PHonon/PH}/write_rec.f90 | 0 {PH/src => PHonon/PH}/xk_wk_collect.f90 | 0 {PH/src => PHonon/PH}/zstar_eu.f90 | 0 {PH/src => PHonon/PH}/zstar_eu_us.f90 | 0 {PH => PHonon}/examples/example01/README | 0 .../examples/example01/reference/c.phG.out | 0 .../examples/example01/reference/c.scf.out | 0 .../examples/example01/reference/ni.phX.out | 0 .../examples/example01/reference/ni.scf.out | 0 .../examples/example01/reference/si.phG.out | 0 .../examples/example01/reference/si.phX.out | 0 .../example01/reference/si.phXsingle.out | 0 .../examples/example01/reference/si.scf.out | 0 {PH => PHonon}/examples/example01/run_example | 0 .../examples/example01/run_xml_example | 0 {PH => PHonon}/examples/example02/README | 0 .../examples/example02/reference/alas.freq | 0 .../examples/example02/reference/alas.ph.out | 0 .../examples/example02/reference/alas.phdos | 0 .../examples/example02/reference/alas.scf.out | 0 .../examples/example02/reference/matdyn.modes | 0 .../examples/example02/reference/q2r.out | 0 {PH => PHonon}/examples/example02/run_example | 0 .../examples/example02/run_xml_example | 0 {PH => PHonon}/examples/example03/README | 0 .../examples/example03/reference/al.elph.out | 0 .../example03/reference/al.scf.fit.out | 0 .../examples/example03/reference/al.scf.out | 0 .../examples/example03/reference/lambda | 0 {PH => PHonon}/examples/example03/run_example | 0 .../examples/example03/run_xml_example | 0 {PH => PHonon}/examples/example04/README | 0 .../examples/example04/reference/ch4.dyn.out | 0 .../examples/example04/reference/ch4.nm.out | 0 .../examples/example04/reference/ch4.scf.out | 0 .../examples/example04/reference/dynmat.out | 0 .../examples/example04/reference/sih4.dyn.out | 0 .../examples/example04/reference/sih4.nm.out | 0 .../examples/example04/reference/sih4.scf.out | 0 {PH => PHonon}/examples/example04/run_example | 0 .../examples/example04/run_xml_example | 0 {PH => PHonon}/examples/example05/README | 0 .../examples/example05/reference/alas.dynG | 0 .../examples/example05/reference/alas.ph.out | 0 .../examples/example05/reference/alas.scf.out | 0 {PH => PHonon}/examples/example05/run_example | 0 .../examples/example05/run_xml_example | 0 {PH => PHonon}/examples/example06/README | 0 .../examples/example06/reference/bands.pt.co | 0 .../examples/example06/reference/bands.pt.im | 0 .../examples/example06/reference/bands.pt.re | 0 .../examples/example06/reference/pt.bands.out | 0 .../examples/example06/reference/pt.nscf.out | 0 .../examples/example06/reference/pt.ph.out | 0 .../examples/example06/reference/pt.phX.out | 0 .../examples/example06/reference/pt.scf.out | 0 .../example06/reference/pt.scf_ph.out | 0 {PH => PHonon}/examples/example06/run_example | 0 .../examples/example06/run_xml_example | 0 {PH => PHonon}/examples/example07/README | 0 .../examples/example07/reference/ni.phG.out | 0 .../examples/example07/reference/ni.phX.out | 0 .../examples/example07/reference/ni.scf.out | 0 .../example07/reference/ni_so.phG.out | 0 .../example07/reference/ni_so.phX.out | 0 .../example07/reference/ni_so.scf.out | 0 .../examples/example07/reference/pt.phG.out | 0 .../examples/example07/reference/pt.phX.out | 0 .../examples/example07/reference/pt.scf.out | 0 {PH => PHonon}/examples/example07/run_example | 0 .../examples/example07/run_xml_example | 0 {PH => PHonon}/examples/example08/README | 0 .../example08/reference/Cu.phG_pbe.out | 0 .../example08/reference/Cu.scf_pbe.out | 0 .../examples/example08/reference/c.phG.out | 0 .../examples/example08/reference/c.phX.out | 0 .../examples/example08/reference/c.scf.out | 0 .../examples/example08/reference/ch4.nm.out | 0 .../examples/example08/reference/ch4.scf.out | 0 {PH => PHonon}/examples/example08/run_example | 0 .../examples/example08/run_xml_example | 0 {PH => PHonon}/examples/example09/README | 0 .../examples/example09/reference/ch4.fpol.in | 0 .../examples/example09/reference/ch4.fpol.out | 0 .../examples/example09/reference/ch4.scf.in | 0 .../examples/example09/reference/ch4.scf.out | 0 {PH => PHonon}/examples/example09/run_example | 0 .../examples/example09/run_xml_example | 0 {PH => PHonon}/examples/example10/README | 0 .../examples/example10/reference/c.phG.out | 0 .../examples/example10/reference/c.scf.out | 0 .../examples/example10/reference/o2.phG.out | 0 .../examples/example10/reference/o2.scf.out | 0 .../example10/reference/o2_nc.phG.out | 0 .../example10/reference/o2_nc.scf.out | 0 .../examples/example10/reference/si.phG.out | 0 .../examples/example10/reference/si.scf.out | 0 {PH => PHonon}/examples/example10/run_example | 0 .../examples/example10/run_xml_example | 0 {PH => PHonon}/examples/example11/README | 0 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-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 diff --git a/GWW/head/Makefile b/GWW/head/Makefile index beb7c5aa6..815066b5d 100644 --- a/GWW/head/Makefile +++ b/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 diff --git a/GWW/head/make.depend b/GWW/head/make.depend index 4784b8524..909825d45 100644 --- a/GWW/head/make.depend +++ b/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 diff --git a/Gamma/make.depend b/Gamma/make.depend deleted file mode 100644 index 2aee474b3..000000000 --- a/Gamma/make.depend +++ /dev/null @@ -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 diff --git a/Makefile b/Makefile index b3fe9b906..ca68f5864 100644 --- a/Makefile +++ b/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 $(MFLAGS) TLDEPS= all ; \ diff --git a/PH/Makefile b/PH/Makefile deleted file mode 100644 index eef238c67..000000000 --- a/PH/Makefile +++ /dev/null @@ -1,19 +0,0 @@ -# Makefile for PH -# Adapted from TDDFPT main Makefile - -default: all - -all: - if test -d src ; then \ - ( cd src ; if test "$(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 - - - diff --git a/D3/Makefile b/PHonon/D3/Makefile similarity index 61% rename from D3/Makefile rename to PHonon/D3/Makefile index bb5d31a86..5d08a2415 100644 --- a/D3/Makefile +++ b/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 diff --git a/D3/allocate_d3.f90 b/PHonon/D3/allocate_d3.f90 similarity index 100% rename from D3/allocate_d3.f90 rename to PHonon/D3/allocate_d3.f90 diff --git a/D3/allocate_pert_d3.f90 b/PHonon/D3/allocate_pert_d3.f90 similarity index 100% rename from D3/allocate_pert_d3.f90 rename to PHonon/D3/allocate_pert_d3.f90 diff --git a/D3/bcast_d3_input.f90 b/PHonon/D3/bcast_d3_input.f90 similarity index 100% rename from D3/bcast_d3_input.f90 rename to PHonon/D3/bcast_d3_input.f90 diff --git a/D3/ch_psi_all2.f90 b/PHonon/D3/ch_psi_all2.f90 similarity index 100% rename from D3/ch_psi_all2.f90 rename to PHonon/D3/ch_psi_all2.f90 diff --git a/D3/close_open.f90 b/PHonon/D3/close_open.f90 similarity index 100% rename from D3/close_open.f90 rename to PHonon/D3/close_open.f90 diff --git a/D3/d0rhod2v.f90 b/PHonon/D3/d0rhod2v.f90 similarity index 100% rename from D3/d0rhod2v.f90 rename to PHonon/D3/d0rhod2v.f90 diff --git a/D3/d2mxc.f90 b/PHonon/D3/d2mxc.f90 similarity index 100% rename from D3/d2mxc.f90 rename to PHonon/D3/d2mxc.f90 diff --git a/D3/d3_exc.f90 b/PHonon/D3/d3_exc.f90 similarity index 100% rename from D3/d3_exc.f90 rename to PHonon/D3/d3_exc.f90 diff --git a/D3/d3_init.f90 b/PHonon/D3/d3_init.f90 similarity index 100% rename from D3/d3_init.f90 rename to PHonon/D3/d3_init.f90 diff --git a/D3/d3_readin.f90 b/PHonon/D3/d3_readin.f90 similarity index 100% rename from D3/d3_readin.f90 rename to PHonon/D3/d3_readin.f90 diff --git a/D3/d3_recover.f90 b/PHonon/D3/d3_recover.f90 similarity index 100% rename from D3/d3_recover.f90 rename to PHonon/D3/d3_recover.f90 diff --git a/D3/d3_setup.f90 b/PHonon/D3/d3_setup.f90 similarity index 100% rename from D3/d3_setup.f90 rename to PHonon/D3/d3_setup.f90 diff --git a/D3/d3_summary.f90 b/PHonon/D3/d3_summary.f90 similarity index 100% rename from D3/d3_summary.f90 rename to PHonon/D3/d3_summary.f90 diff --git a/D3/d3_symdyn.f90 b/PHonon/D3/d3_symdyn.f90 similarity index 100% rename from D3/d3_symdyn.f90 rename to PHonon/D3/d3_symdyn.f90 diff --git a/D3/d3_symdynph.f90 b/PHonon/D3/d3_symdynph.f90 similarity index 100% rename from D3/d3_symdynph.f90 rename to PHonon/D3/d3_symdynph.f90 diff --git a/D3/d3_valence.f90 b/PHonon/D3/d3_valence.f90 similarity index 100% rename from D3/d3_valence.f90 rename to PHonon/D3/d3_valence.f90 diff --git a/D3/d3com.f90 b/PHonon/D3/d3com.f90 similarity index 100% rename from D3/d3com.f90 rename to PHonon/D3/d3com.f90 diff --git a/D3/d3dyn_cc.f90 b/PHonon/D3/d3dyn_cc.f90 similarity index 100% rename from D3/d3dyn_cc.f90 rename to PHonon/D3/d3dyn_cc.f90 diff --git a/D3/d3ionq.f90 b/PHonon/D3/d3ionq.f90 similarity index 100% rename from D3/d3ionq.f90 rename to PHonon/D3/d3ionq.f90 diff --git a/D3/d3matrix.f90 b/PHonon/D3/d3matrix.f90 similarity index 100% rename from D3/d3matrix.f90 rename to PHonon/D3/d3matrix.f90 diff --git a/D3/d3toten.f90 b/PHonon/D3/d3toten.f90 similarity index 100% rename from D3/d3toten.f90 rename to PHonon/D3/d3toten.f90 diff --git a/D3/d3vrho.f90 b/PHonon/D3/d3vrho.f90 similarity index 100% rename from D3/d3vrho.f90 rename to PHonon/D3/d3vrho.f90 diff --git a/D3/davcio_drho2.f90 b/PHonon/D3/davcio_drho2.f90 similarity index 100% rename from D3/davcio_drho2.f90 rename to PHonon/D3/davcio_drho2.f90 diff --git a/D3/dpsi_corr.f90 b/PHonon/D3/dpsi_corr.f90 similarity index 100% rename from D3/dpsi_corr.f90 rename to PHonon/D3/dpsi_corr.f90 diff --git a/D3/dpsidpsidv.f90 b/PHonon/D3/dpsidpsidv.f90 similarity index 100% rename from D3/dpsidpsidv.f90 rename to PHonon/D3/dpsidpsidv.f90 diff --git a/D3/dpsidvdpsi.f90 b/PHonon/D3/dpsidvdpsi.f90 similarity index 100% rename from D3/dpsidvdpsi.f90 rename to PHonon/D3/dpsidvdpsi.f90 diff --git a/D3/dqrhod2v.f90 b/PHonon/D3/dqrhod2v.f90 similarity index 100% rename from D3/dqrhod2v.f90 rename to PHonon/D3/dqrhod2v.f90 diff --git a/D3/drho_cc.f90 b/PHonon/D3/drho_cc.f90 similarity index 100% rename from D3/drho_cc.f90 rename to PHonon/D3/drho_cc.f90 diff --git a/D3/drho_drc.f90 b/PHonon/D3/drho_drc.f90 similarity index 100% rename from D3/drho_drc.f90 rename to PHonon/D3/drho_drc.f90 diff --git a/D3/drhod2v.f90 b/PHonon/D3/drhod2v.f90 similarity index 100% rename from D3/drhod2v.f90 rename to PHonon/D3/drhod2v.f90 diff --git a/D3/dvdpsi.f90 b/PHonon/D3/dvdpsi.f90 similarity index 100% rename from D3/dvdpsi.f90 rename to PHonon/D3/dvdpsi.f90 diff --git a/D3/dvscf.f90 b/PHonon/D3/dvscf.f90 similarity index 100% rename from D3/dvscf.f90 rename to PHonon/D3/dvscf.f90 diff --git a/D3/gen_dpdvp.f90 b/PHonon/D3/gen_dpdvp.f90 similarity index 100% rename from D3/gen_dpdvp.f90 rename to PHonon/D3/gen_dpdvp.f90 diff --git a/D3/gen_dwfc.f90 b/PHonon/D3/gen_dwfc.f90 similarity index 100% rename from D3/gen_dwfc.f90 rename to PHonon/D3/gen_dwfc.f90 diff --git a/D3/incdrhoscf2.f90 b/PHonon/D3/incdrhoscf2.f90 similarity index 100% rename from D3/incdrhoscf2.f90 rename to PHonon/D3/incdrhoscf2.f90 diff --git a/PHonon/D3/make.depend b/PHonon/D3/make.depend new file mode 100644 index 000000000..54bd962b6 --- /dev/null +++ b/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 diff --git a/D3/openfild3.f90 b/PHonon/D3/openfild3.f90 similarity index 100% rename from D3/openfild3.f90 rename to PHonon/D3/openfild3.f90 diff --git a/D3/print_clock_d3.f90 b/PHonon/D3/print_clock_d3.f90 similarity index 100% rename from D3/print_clock_d3.f90 rename to PHonon/D3/print_clock_d3.f90 diff --git a/D3/psymd0rho.f90 b/PHonon/D3/psymd0rho.f90 similarity index 100% rename from D3/psymd0rho.f90 rename to PHonon/D3/psymd0rho.f90 diff --git a/D3/qstar_d3.f90 b/PHonon/D3/qstar_d3.f90 similarity index 100% rename from D3/qstar_d3.f90 rename to PHonon/D3/qstar_d3.f90 diff --git a/D3/read_ef.f90 b/PHonon/D3/read_ef.f90 similarity index 100% rename from D3/read_ef.f90 rename to PHonon/D3/read_ef.f90 diff --git a/D3/rotate_and_add_d3.f90 b/PHonon/D3/rotate_and_add_d3.f90 similarity index 100% rename from D3/rotate_and_add_d3.f90 rename to PHonon/D3/rotate_and_add_d3.f90 diff --git a/D3/set_d3irr.f90 b/PHonon/D3/set_d3irr.f90 similarity index 100% rename from D3/set_d3irr.f90 rename to PHonon/D3/set_d3irr.f90 diff --git a/D3/set_efsh.f90 b/PHonon/D3/set_efsh.f90 similarity index 100% rename from D3/set_efsh.f90 rename to PHonon/D3/set_efsh.f90 diff --git a/D3/set_sym_irr.f90 b/PHonon/D3/set_sym_irr.f90 similarity index 100% rename from D3/set_sym_irr.f90 rename to PHonon/D3/set_sym_irr.f90 diff --git a/D3/solve_linter_d3.f90 b/PHonon/D3/solve_linter_d3.f90 similarity index 100% rename from D3/solve_linter_d3.f90 rename to PHonon/D3/solve_linter_d3.f90 diff --git a/D3/stop_d3.f90 b/PHonon/D3/stop_d3.f90 similarity index 100% rename from D3/stop_d3.f90 rename to PHonon/D3/stop_d3.f90 diff --git a/D3/sym_def1.f90 b/PHonon/D3/sym_def1.f90 similarity index 100% rename from D3/sym_def1.f90 rename to PHonon/D3/sym_def1.f90 diff --git a/D3/symd0rho.f90 b/PHonon/D3/symd0rho.f90 similarity index 100% rename from D3/symd0rho.f90 rename to PHonon/D3/symd0rho.f90 diff --git a/D3/trntnsc_3.f90 b/PHonon/D3/trntnsc_3.f90 similarity index 100% rename from D3/trntnsc_3.f90 rename to PHonon/D3/trntnsc_3.f90 diff --git a/D3/w_1gauss.f90 b/PHonon/D3/w_1gauss.f90 similarity index 100% rename from D3/w_1gauss.f90 rename to PHonon/D3/w_1gauss.f90 diff --git a/D3/write_aux.f90 b/PHonon/D3/write_aux.f90 similarity index 100% rename from D3/write_aux.f90 rename to PHonon/D3/write_aux.f90 diff --git a/D3/write_d3dyn.f90 b/PHonon/D3/write_d3dyn.f90 similarity index 100% rename from D3/write_d3dyn.f90 rename to PHonon/D3/write_d3dyn.f90 diff --git a/D3/write_igk.f90 b/PHonon/D3/write_igk.f90 similarity index 100% rename from D3/write_igk.f90 rename to PHonon/D3/write_igk.f90 diff --git a/D3/writed3dyn_5.f90 b/PHonon/D3/writed3dyn_5.f90 similarity index 100% rename from D3/writed3dyn_5.f90 rename to PHonon/D3/writed3dyn_5.f90 diff --git a/doc-def/INPUT_D3.def b/PHonon/Doc/INPUT_D3.def similarity index 100% rename from doc-def/INPUT_D3.def rename to PHonon/Doc/INPUT_D3.def diff --git a/Doc/INPUT_Gamma b/PHonon/Doc/INPUT_Gamma similarity index 100% rename from Doc/INPUT_Gamma rename to PHonon/Doc/INPUT_Gamma diff --git a/doc-def/INPUT_PH.def b/PHonon/Doc/INPUT_PH.def similarity index 100% rename from doc-def/INPUT_PH.def rename to PHonon/Doc/INPUT_PH.def diff --git a/PH/Doc/Makefile b/PHonon/Doc/Makefile similarity index 66% rename from PH/Doc/Makefile rename to PHonon/Doc/Makefile index 0f7939432..b40fc0707 100644 --- a/PH/Doc/Makefile +++ b/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) diff --git a/PHonon/Doc/user_guide.tex b/PHonon/Doc/user_guide.tex new file mode 100644 index 000000000..de8243ea1 --- /dev/null +++ b/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} diff --git a/Gamma/Makefile b/PHonon/Gamma/Makefile similarity index 61% rename from Gamma/Makefile rename to PHonon/Gamma/Makefile index 00142e38b..df1023a11 100644 --- a/Gamma/Makefile +++ b/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 diff --git a/Gamma/a_h.f90 b/PHonon/Gamma/a_h.f90 similarity index 100% rename from Gamma/a_h.f90 rename to PHonon/Gamma/a_h.f90 diff --git a/Gamma/cg_readin.f90 b/PHonon/Gamma/cg_readin.f90 similarity index 100% rename from Gamma/cg_readin.f90 rename to PHonon/Gamma/cg_readin.f90 diff --git a/Gamma/cg_setup.f90 b/PHonon/Gamma/cg_setup.f90 similarity index 100% rename from Gamma/cg_setup.f90 rename to PHonon/Gamma/cg_setup.f90 diff --git a/Gamma/cg_setupdgc.f90 b/PHonon/Gamma/cg_setupdgc.f90 similarity index 100% rename from Gamma/cg_setupdgc.f90 rename to PHonon/Gamma/cg_setupdgc.f90 diff --git a/Gamma/cgcom.f90 b/PHonon/Gamma/cgcom.f90 similarity index 100% rename from Gamma/cgcom.f90 rename to PHonon/Gamma/cgcom.f90 diff --git a/Gamma/cgsolve.f90 b/PHonon/Gamma/cgsolve.f90 similarity index 100% rename from Gamma/cgsolve.f90 rename to PHonon/Gamma/cgsolve.f90 diff --git a/Gamma/d2ion.f90 b/PHonon/Gamma/d2ion.f90 similarity index 100% rename from Gamma/d2ion.f90 rename to PHonon/Gamma/d2ion.f90 diff --git a/Gamma/dgradcorr.f90 b/PHonon/Gamma/dgradcorr.f90 similarity index 100% rename from Gamma/dgradcorr.f90 rename to PHonon/Gamma/dgradcorr.f90 diff --git a/Gamma/dielec.f90 b/PHonon/Gamma/dielec.f90 similarity index 100% rename from Gamma/dielec.f90 rename to PHonon/Gamma/dielec.f90 diff --git a/Gamma/drhodv.f90 b/PHonon/Gamma/drhodv.f90 similarity index 100% rename from Gamma/drhodv.f90 rename to PHonon/Gamma/drhodv.f90 diff --git a/Gamma/dvb_cc.f90 b/PHonon/Gamma/dvb_cc.f90 similarity index 100% rename from Gamma/dvb_cc.f90 rename to PHonon/Gamma/dvb_cc.f90 diff --git a/Gamma/dvpsi_e.f90 b/PHonon/Gamma/dvpsi_e.f90 similarity index 100% rename from Gamma/dvpsi_e.f90 rename to PHonon/Gamma/dvpsi_e.f90 diff --git a/Gamma/dvpsi_kb.f90 b/PHonon/Gamma/dvpsi_kb.f90 similarity index 100% rename from Gamma/dvpsi_kb.f90 rename to PHonon/Gamma/dvpsi_kb.f90 diff --git a/Gamma/dyndiar.f90 b/PHonon/Gamma/dyndiar.f90 similarity index 100% rename from Gamma/dyndiar.f90 rename to PHonon/Gamma/dyndiar.f90 diff --git a/Gamma/dynmat_init.f90 b/PHonon/Gamma/dynmat_init.f90 similarity index 100% rename from Gamma/dynmat_init.f90 rename to PHonon/Gamma/dynmat_init.f90 diff --git a/Gamma/dynmatcc.f90 b/PHonon/Gamma/dynmatcc.f90 similarity index 100% rename from Gamma/dynmatcc.f90 rename to PHonon/Gamma/dynmatcc.f90 diff --git a/Gamma/find_equiv_sites.f90 b/PHonon/Gamma/find_equiv_sites.f90 similarity index 100% rename from Gamma/find_equiv_sites.f90 rename to PHonon/Gamma/find_equiv_sites.f90 diff --git a/Gamma/generate_dynamical_matrix.f90 b/PHonon/Gamma/generate_dynamical_matrix.f90 similarity index 100% rename from Gamma/generate_dynamical_matrix.f90 rename to PHonon/Gamma/generate_dynamical_matrix.f90 diff --git a/Gamma/generate_effective_charges.f90 b/PHonon/Gamma/generate_effective_charges.f90 similarity index 100% rename from Gamma/generate_effective_charges.f90 rename to PHonon/Gamma/generate_effective_charges.f90 diff --git a/Gamma/h_h.f90 b/PHonon/Gamma/h_h.f90 similarity index 100% rename from Gamma/h_h.f90 rename to PHonon/Gamma/h_h.f90 diff --git a/Gamma/macro.f90 b/PHonon/Gamma/macro.f90 similarity index 100% rename from Gamma/macro.f90 rename to PHonon/Gamma/macro.f90 diff --git a/PHonon/Gamma/make.depend b/PHonon/Gamma/make.depend new file mode 100644 index 000000000..372416f03 --- /dev/null +++ b/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 diff --git a/Gamma/phcg.f90 b/PHonon/Gamma/phcg.f90 similarity index 100% rename from Gamma/phcg.f90 rename to PHonon/Gamma/phcg.f90 diff --git a/Gamma/pw_dot.f90 b/PHonon/Gamma/pw_dot.f90 similarity index 100% rename from Gamma/pw_dot.f90 rename to PHonon/Gamma/pw_dot.f90 diff --git a/Gamma/rhod2vkb.f90 b/PHonon/Gamma/rhod2vkb.f90 similarity index 100% rename from Gamma/rhod2vkb.f90 rename to PHonon/Gamma/rhod2vkb.f90 diff --git a/Gamma/solve_e.f90 b/PHonon/Gamma/solve_e.f90 similarity index 100% rename from Gamma/solve_e.f90 rename to PHonon/Gamma/solve_e.f90 diff --git a/Gamma/solve_ph.f90 b/PHonon/Gamma/solve_ph.f90 similarity index 100% rename from Gamma/solve_ph.f90 rename to PHonon/Gamma/solve_ph.f90 diff --git a/Gamma/writedyn.f90 b/PHonon/Gamma/writedyn.f90 similarity index 100% rename from Gamma/writedyn.f90 rename to PHonon/Gamma/writedyn.f90 diff --git a/Gamma/zvscal.f90 b/PHonon/Gamma/zvscal.f90 similarity index 100% rename from Gamma/zvscal.f90 rename to PHonon/Gamma/zvscal.f90 diff --git a/PHonon/Makefile b/PHonon/Makefile new file mode 100644 index 000000000..8dd67fb0b --- /dev/null +++ b/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 diff --git a/PH/src/Makefile b/PHonon/PH/Makefile similarity index 94% rename from PH/src/Makefile rename to PHonon/PH/Makefile index 73e7624e8..4eb1cd7a1 100644 --- a/PH/src/Makefile +++ b/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) || : diff --git a/PH/src/acfdtest.f90 b/PHonon/PH/acfdtest.f90 similarity index 100% rename from PH/src/acfdtest.f90 rename to PHonon/PH/acfdtest.f90 diff --git a/PH/src/add_dkmds.f90 b/PHonon/PH/add_dkmds.f90 similarity index 100% rename from PH/src/add_dkmds.f90 rename to PHonon/PH/add_dkmds.f90 diff --git a/PH/src/add_for_charges.f90 b/PHonon/PH/add_for_charges.f90 similarity index 100% rename from PH/src/add_for_charges.f90 rename to PHonon/PH/add_for_charges.f90 diff --git a/PH/src/add_zstar_ue.f90 b/PHonon/PH/add_zstar_ue.f90 similarity index 100% rename from PH/src/add_zstar_ue.f90 rename to PHonon/PH/add_zstar_ue.f90 diff --git a/PH/src/add_zstar_ue_us.f90 b/PHonon/PH/add_zstar_ue_us.f90 similarity index 100% rename from PH/src/add_zstar_ue_us.f90 rename to PHonon/PH/add_zstar_ue_us.f90 diff --git a/PH/src/addcore.f90 b/PHonon/PH/addcore.f90 similarity index 100% rename from PH/src/addcore.f90 rename to PHonon/PH/addcore.f90 diff --git a/PH/src/adddvepsi_us.f90 b/PHonon/PH/adddvepsi_us.f90 similarity index 100% rename from PH/src/adddvepsi_us.f90 rename to PHonon/PH/adddvepsi_us.f90 diff --git a/PH/src/adddvscf.f90 b/PHonon/PH/adddvscf.f90 similarity index 100% rename from PH/src/adddvscf.f90 rename to PHonon/PH/adddvscf.f90 diff --git a/PH/src/addnlcc.f90 b/PHonon/PH/addnlcc.f90 similarity index 100% rename from PH/src/addnlcc.f90 rename to PHonon/PH/addnlcc.f90 diff --git a/PH/src/addnlcc_zstar_eu_us.f90 b/PHonon/PH/addnlcc_zstar_eu_us.f90 similarity index 100% rename from PH/src/addnlcc_zstar_eu_us.f90 rename to PHonon/PH/addnlcc_zstar_eu_us.f90 diff --git a/PH/src/addusdbec.f90 b/PHonon/PH/addusdbec.f90 similarity index 100% rename from PH/src/addusdbec.f90 rename to PHonon/PH/addusdbec.f90 diff --git a/PH/src/addusdbec_nc.f90 b/PHonon/PH/addusdbec_nc.f90 similarity index 100% rename from PH/src/addusdbec_nc.f90 rename to PHonon/PH/addusdbec_nc.f90 diff --git a/PH/src/addusddens.f90 b/PHonon/PH/addusddens.f90 similarity index 100% rename from PH/src/addusddens.f90 rename to PHonon/PH/addusddens.f90 diff --git a/PH/src/addusddense.f90 b/PHonon/PH/addusddense.f90 similarity index 100% rename from PH/src/addusddense.f90 rename to PHonon/PH/addusddense.f90 diff --git a/PH/src/addusdynmat.f90 b/PHonon/PH/addusdynmat.f90 similarity index 100% rename from PH/src/addusdynmat.f90 rename to PHonon/PH/addusdynmat.f90 diff --git a/PH/src/addusldos.f90 b/PHonon/PH/addusldos.f90 similarity index 100% rename from PH/src/addusldos.f90 rename to PHonon/PH/addusldos.f90 diff --git a/PH/src/allocate_part.f90 b/PHonon/PH/allocate_part.f90 similarity index 100% rename from PH/src/allocate_part.f90 rename to PHonon/PH/allocate_part.f90 diff --git a/PH/src/allocate_pert.f90 b/PHonon/PH/allocate_pert.f90 similarity index 100% rename from PH/src/allocate_pert.f90 rename to PHonon/PH/allocate_pert.f90 diff --git a/PH/src/allocate_phq.f90 b/PHonon/PH/allocate_phq.f90 similarity index 100% rename from PH/src/allocate_phq.f90 rename to PHonon/PH/allocate_phq.f90 diff --git a/PH/src/apply_dpot.f90 b/PHonon/PH/apply_dpot.f90 similarity index 100% rename from PH/src/apply_dpot.f90 rename to PHonon/PH/apply_dpot.f90 diff --git a/PH/src/bcast_ph_input.f90 b/PHonon/PH/bcast_ph_input.f90 similarity index 100% rename from PH/src/bcast_ph_input.f90 rename to PHonon/PH/bcast_ph_input.f90 diff --git a/PH/src/ccg_psi.f90 b/PHonon/PH/ccg_psi.f90 similarity index 100% rename from PH/src/ccg_psi.f90 rename to PHonon/PH/ccg_psi.f90 diff --git a/PH/src/cch_psi_all.f90 b/PHonon/PH/cch_psi_all.f90 similarity index 100% rename from PH/src/cch_psi_all.f90 rename to PHonon/PH/cch_psi_all.f90 diff --git a/PH/src/cft_wave.f90 b/PHonon/PH/cft_wave.f90 similarity index 100% rename from PH/src/cft_wave.f90 rename to PHonon/PH/cft_wave.f90 diff --git a/PH/src/cg_psi.f90 b/PHonon/PH/cg_psi.f90 similarity index 100% rename from PH/src/cg_psi.f90 rename to PHonon/PH/cg_psi.f90 diff --git a/PH/src/cgsolve_all.f90 b/PHonon/PH/cgsolve_all.f90 similarity index 100% rename from PH/src/cgsolve_all.f90 rename to PHonon/PH/cgsolve_all.f90 diff --git a/PH/src/cgsolve_all_imfreq.f90 b/PHonon/PH/cgsolve_all_imfreq.f90 similarity index 100% rename from PH/src/cgsolve_all_imfreq.f90 rename to PHonon/PH/cgsolve_all_imfreq.f90 diff --git a/PH/src/ch_psi_all.f90 b/PHonon/PH/ch_psi_all.f90 similarity index 100% rename from PH/src/ch_psi_all.f90 rename to PHonon/PH/ch_psi_all.f90 diff --git a/PH/src/check_initial_status.f90 b/PHonon/PH/check_initial_status.f90 similarity index 100% rename from PH/src/check_initial_status.f90 rename to PHonon/PH/check_initial_status.f90 diff --git a/PH/src/check_q_points_sym.f90 b/PHonon/PH/check_q_points_sym.f90 similarity index 100% rename from PH/src/check_q_points_sym.f90 rename to PHonon/PH/check_q_points_sym.f90 diff --git a/PH/src/check_restart_recover.f90 b/PHonon/PH/check_restart_recover.f90 similarity index 100% rename from PH/src/check_restart_recover.f90 rename to PHonon/PH/check_restart_recover.f90 diff --git a/PH/src/chi_test.f90 b/PHonon/PH/chi_test.f90 similarity index 100% rename from PH/src/chi_test.f90 rename to PHonon/PH/chi_test.f90 diff --git a/PH/src/clean_pw_ph.f90 b/PHonon/PH/clean_pw_ph.f90 similarity index 100% rename from PH/src/clean_pw_ph.f90 rename to PHonon/PH/clean_pw_ph.f90 diff --git a/PH/src/clinear.f90 b/PHonon/PH/clinear.f90 similarity index 100% rename from PH/src/clinear.f90 rename to PHonon/PH/clinear.f90 diff --git a/PH/src/close_phq.f90 b/PHonon/PH/close_phq.f90 similarity index 100% rename from PH/src/close_phq.f90 rename to PHonon/PH/close_phq.f90 diff --git a/PH/src/compute_alphasum.f90 b/PHonon/PH/compute_alphasum.f90 similarity index 100% rename from PH/src/compute_alphasum.f90 rename to PHonon/PH/compute_alphasum.f90 diff --git a/PH/src/compute_becalp.f90 b/PHonon/PH/compute_becalp.f90 similarity index 100% rename from PH/src/compute_becalp.f90 rename to PHonon/PH/compute_becalp.f90 diff --git a/PH/src/compute_becsum_ph.f90 b/PHonon/PH/compute_becsum_ph.f90 similarity index 100% rename from PH/src/compute_becsum_ph.f90 rename to PHonon/PH/compute_becsum_ph.f90 diff --git a/PH/src/compute_drhous.f90 b/PHonon/PH/compute_drhous.f90 similarity index 100% rename from PH/src/compute_drhous.f90 rename to PHonon/PH/compute_drhous.f90 diff --git a/PH/src/compute_drhous_nc.f90 b/PHonon/PH/compute_drhous_nc.f90 similarity index 100% rename from PH/src/compute_drhous_nc.f90 rename to PHonon/PH/compute_drhous_nc.f90 diff --git a/PH/src/compute_dvloc.f90 b/PHonon/PH/compute_dvloc.f90 similarity index 100% rename from PH/src/compute_dvloc.f90 rename to PHonon/PH/compute_dvloc.f90 diff --git a/PH/src/compute_nldyn.f90 b/PHonon/PH/compute_nldyn.f90 similarity index 100% rename from PH/src/compute_nldyn.f90 rename to PHonon/PH/compute_nldyn.f90 diff --git a/PH/src/compute_vsgga.f90 b/PHonon/PH/compute_vsgga.f90 similarity index 100% rename from PH/src/compute_vsgga.f90 rename to PHonon/PH/compute_vsgga.f90 diff --git a/PH/src/compute_weight.f90 b/PHonon/PH/compute_weight.f90 similarity index 100% rename from PH/src/compute_weight.f90 rename to PHonon/PH/compute_weight.f90 diff --git a/PH/src/d2ionq.f90 b/PHonon/PH/d2ionq.f90 similarity index 100% rename from PH/src/d2ionq.f90 rename to PHonon/PH/d2ionq.f90 diff --git a/PH/src/d2mxc.f90 b/PHonon/PH/d2mxc.f90 similarity index 100% rename from PH/src/d2mxc.f90 rename to PHonon/PH/d2mxc.f90 diff --git a/PH/src/davcio_drho.f90 b/PHonon/PH/davcio_drho.f90 similarity index 100% rename from PH/src/davcio_drho.f90 rename to PHonon/PH/davcio_drho.f90 diff --git a/PH/src/deallocate_part.f90 b/PHonon/PH/deallocate_part.f90 similarity index 100% rename from PH/src/deallocate_part.f90 rename to PHonon/PH/deallocate_part.f90 diff --git a/PH/src/deallocate_phq.f90 b/PHonon/PH/deallocate_phq.f90 similarity index 100% rename from PH/src/deallocate_phq.f90 rename to PHonon/PH/deallocate_phq.f90 diff --git a/PH/src/dgradcorr.f90 b/PHonon/PH/dgradcorr.f90 similarity index 100% rename from PH/src/dgradcorr.f90 rename to PHonon/PH/dgradcorr.f90 diff --git a/PH/src/dhdrhopsi.f90 b/PHonon/PH/dhdrhopsi.f90 similarity index 100% rename from PH/src/dhdrhopsi.f90 rename to PHonon/PH/dhdrhopsi.f90 diff --git a/PH/src/dielec.f90 b/PHonon/PH/dielec.f90 similarity index 100% rename from PH/src/dielec.f90 rename to PHonon/PH/dielec.f90 diff --git a/PH/src/dielec_test.f90 b/PHonon/PH/dielec_test.f90 similarity index 100% rename from PH/src/dielec_test.f90 rename to PHonon/PH/dielec_test.f90 diff --git a/PH/src/drho.f90 b/PHonon/PH/drho.f90 similarity index 100% rename from PH/src/drho.f90 rename to PHonon/PH/drho.f90 diff --git a/PH/src/drhodv.f90 b/PHonon/PH/drhodv.f90 similarity index 100% rename from PH/src/drhodv.f90 rename to PHonon/PH/drhodv.f90 diff --git a/PH/src/drhodvloc.f90 b/PHonon/PH/drhodvloc.f90 similarity index 100% rename from PH/src/drhodvloc.f90 rename to PHonon/PH/drhodvloc.f90 diff --git a/PH/src/drhodvnl.f90 b/PHonon/PH/drhodvnl.f90 similarity index 100% rename from PH/src/drhodvnl.f90 rename to PHonon/PH/drhodvnl.f90 diff --git a/PH/src/drhodvus.f90 b/PHonon/PH/drhodvus.f90 similarity index 100% rename from PH/src/drhodvus.f90 rename to PHonon/PH/drhodvus.f90 diff --git a/PH/src/dv_of_drho.f90 b/PHonon/PH/dv_of_drho.f90 similarity index 100% rename from PH/src/dv_of_drho.f90 rename to PHonon/PH/dv_of_drho.f90 diff --git a/PH/src/dvanqq.f90 b/PHonon/PH/dvanqq.f90 similarity index 100% rename from PH/src/dvanqq.f90 rename to PHonon/PH/dvanqq.f90 diff --git a/PH/src/dvkb3.f90 b/PHonon/PH/dvkb3.f90 similarity index 100% rename from PH/src/dvkb3.f90 rename to PHonon/PH/dvkb3.f90 diff --git a/PH/src/dvpsi_e.f90 b/PHonon/PH/dvpsi_e.f90 similarity index 100% rename from PH/src/dvpsi_e.f90 rename to PHonon/PH/dvpsi_e.f90 diff --git a/PH/src/dvpsi_e2.f90 b/PHonon/PH/dvpsi_e2.f90 similarity index 100% rename from PH/src/dvpsi_e2.f90 rename to PHonon/PH/dvpsi_e2.f90 diff --git a/PH/src/dvqpsi_us.f90 b/PHonon/PH/dvqpsi_us.f90 similarity index 100% rename from PH/src/dvqpsi_us.f90 rename to PHonon/PH/dvqpsi_us.f90 diff --git a/PH/src/dvqpsi_us_only.f90 b/PHonon/PH/dvqpsi_us_only.f90 similarity index 100% rename from PH/src/dvqpsi_us_only.f90 rename to PHonon/PH/dvqpsi_us_only.f90 diff --git a/PH/src/dyndia.f90 b/PHonon/PH/dyndia.f90 similarity index 100% rename from PH/src/dyndia.f90 rename to PHonon/PH/dyndia.f90 diff --git a/PH/src/dynmat.f90 b/PHonon/PH/dynmat.f90 similarity index 100% rename from PH/src/dynmat.f90 rename to PHonon/PH/dynmat.f90 diff --git a/PH/src/dynmat0.f90 b/PHonon/PH/dynmat0.f90 similarity index 100% rename from PH/src/dynmat0.f90 rename to PHonon/PH/dynmat0.f90 diff --git a/PH/src/dynmat_us.f90 b/PHonon/PH/dynmat_us.f90 similarity index 100% rename from PH/src/dynmat_us.f90 rename to PHonon/PH/dynmat_us.f90 diff --git a/PH/src/dynmatcc.f90 b/PHonon/PH/dynmatcc.f90 similarity index 100% rename from PH/src/dynmatcc.f90 rename to PHonon/PH/dynmatcc.f90 diff --git a/PH/src/dynmatrix.f90 b/PHonon/PH/dynmatrix.f90 similarity index 100% rename from PH/src/dynmatrix.f90 rename to PHonon/PH/dynmatrix.f90 diff --git a/PH/src/ef_shift.f90 b/PHonon/PH/ef_shift.f90 similarity index 100% rename from PH/src/ef_shift.f90 rename to PHonon/PH/ef_shift.f90 diff --git a/PH/src/el_opt.f90 b/PHonon/PH/el_opt.f90 similarity index 100% rename from PH/src/el_opt.f90 rename to PHonon/PH/el_opt.f90 diff --git a/PH/src/el_ph_collect.f90 b/PHonon/PH/el_ph_collect.f90 similarity index 100% rename from PH/src/el_ph_collect.f90 rename to PHonon/PH/el_ph_collect.f90 diff --git a/PH/src/elph.f90 b/PHonon/PH/elph.f90 similarity index 100% rename from PH/src/elph.f90 rename to PHonon/PH/elph.f90 diff --git a/PH/src/elphon.f90 b/PHonon/PH/elphon.f90 similarity index 100% rename from PH/src/elphon.f90 rename to PHonon/PH/elphon.f90 diff --git a/PH/src/ep_matrix_element_wannier.f90 b/PHonon/PH/ep_matrix_element_wannier.f90 similarity index 100% rename from PH/src/ep_matrix_element_wannier.f90 rename to PHonon/PH/ep_matrix_element_wannier.f90 diff --git a/PH/src/find_equiv_sites.f90 b/PHonon/PH/find_equiv_sites.f90 similarity index 100% rename from PH/src/find_equiv_sites.f90 rename to PHonon/PH/find_equiv_sites.f90 diff --git a/PH/src/find_mode_sym.f90 b/PHonon/PH/find_mode_sym.f90 similarity index 100% rename from PH/src/find_mode_sym.f90 rename to PHonon/PH/find_mode_sym.f90 diff --git a/PH/src/fqha.f90 b/PHonon/PH/fqha.f90 similarity index 100% rename from PH/src/fqha.f90 rename to PHonon/PH/fqha.f90 diff --git a/PH/src/generate_dynamical_matrix_c.f90 b/PHonon/PH/generate_dynamical_matrix_c.f90 similarity index 100% rename from PH/src/generate_dynamical_matrix_c.f90 rename to PHonon/PH/generate_dynamical_matrix_c.f90 diff --git a/PH/src/generate_effective_charges_c.f90 b/PHonon/PH/generate_effective_charges_c.f90 similarity index 100% rename from PH/src/generate_effective_charges_c.f90 rename to PHonon/PH/generate_effective_charges_c.f90 diff --git a/PH/src/gmressolve_all.f90 b/PHonon/PH/gmressolve_all.f90 similarity index 100% rename from PH/src/gmressolve_all.f90 rename to PHonon/PH/gmressolve_all.f90 diff --git a/PH/src/h_psiq.f90 b/PHonon/PH/h_psiq.f90 similarity index 100% rename from PH/src/h_psiq.f90 rename to PHonon/PH/h_psiq.f90 diff --git a/PH/src/hdiag.f90 b/PHonon/PH/hdiag.f90 similarity index 100% rename from PH/src/hdiag.f90 rename to PHonon/PH/hdiag.f90 diff --git a/PH/src/incdrhoscf.f90 b/PHonon/PH/incdrhoscf.f90 similarity index 100% rename from PH/src/incdrhoscf.f90 rename to PHonon/PH/incdrhoscf.f90 diff --git a/PH/src/incdrhoscf_nc.f90 b/PHonon/PH/incdrhoscf_nc.f90 similarity index 100% rename from PH/src/incdrhoscf_nc.f90 rename to PHonon/PH/incdrhoscf_nc.f90 diff --git a/PH/src/incdrhous.f90 b/PHonon/PH/incdrhous.f90 similarity index 100% rename from PH/src/incdrhous.f90 rename to PHonon/PH/incdrhous.f90 diff --git a/PH/src/incdrhous_nc.f90 b/PHonon/PH/incdrhous_nc.f90 similarity index 100% rename from PH/src/incdrhous_nc.f90 rename to PHonon/PH/incdrhous_nc.f90 diff --git a/PH/src/init_representations.f90 b/PHonon/PH/init_representations.f90 similarity index 100% rename from PH/src/init_representations.f90 rename to PHonon/PH/init_representations.f90 diff --git a/PH/src/initialize_ph.f90 b/PHonon/PH/initialize_ph.f90 similarity index 100% rename from PH/src/initialize_ph.f90 rename to PHonon/PH/initialize_ph.f90 diff --git a/PH/src/io_dyn_mat.f90 b/PHonon/PH/io_dyn_mat.f90 similarity index 100% rename from PH/src/io_dyn_mat.f90 rename to PHonon/PH/io_dyn_mat.f90 diff --git a/PH/src/io_pattern.f90 b/PHonon/PH/io_pattern.f90 similarity index 100% rename from PH/src/io_pattern.f90 rename to PHonon/PH/io_pattern.f90 diff --git a/PH/src/lambda.f90 b/PHonon/PH/lambda.f90 similarity index 100% rename from PH/src/lambda.f90 rename to PHonon/PH/lambda.f90 diff --git a/PH/src/localdos.f90 b/PHonon/PH/localdos.f90 similarity index 100% rename from PH/src/localdos.f90 rename to PHonon/PH/localdos.f90 diff --git a/PH/src/make.depend b/PHonon/PH/make.depend similarity index 99% rename from PH/src/make.depend rename to PHonon/PH/make.depend index 3e453a244..28257a933 100644 --- a/PH/src/make.depend +++ b/PHonon/PH/make.depend @@ -614,6 +614,7 @@ ep_matrix_element_wannier.o : ../../Modules/cell_base.o ep_matrix_element_wannier.o : ../../Modules/constants.o ep_matrix_element_wannier.o : ../../Modules/control_flags.o ep_matrix_element_wannier.o : ../../Modules/fft_base.o +ep_matrix_element_wannier.o : ../../Modules/fft_interfaces.o ep_matrix_element_wannier.o : ../../Modules/io_files.o ep_matrix_element_wannier.o : ../../Modules/io_global.o ep_matrix_element_wannier.o : ../../Modules/ions_base.o @@ -621,6 +622,8 @@ ep_matrix_element_wannier.o : ../../Modules/kind.o ep_matrix_element_wannier.o : ../../Modules/mp.o ep_matrix_element_wannier.o : ../../Modules/mp_global.o ep_matrix_element_wannier.o : ../../Modules/recvec.o +ep_matrix_element_wannier.o : ../../Modules/uspp.o +ep_matrix_element_wannier.o : ../../Modules/wavefunctions.o ep_matrix_element_wannier.o : ../../PW/noncol.o ep_matrix_element_wannier.o : ../../PW/pwcom.o ep_matrix_element_wannier.o : ../../PW/symm_base.o diff --git a/PH/src/matdyn.f90 b/PHonon/PH/matdyn.f90 similarity index 100% rename from PH/src/matdyn.f90 rename to PHonon/PH/matdyn.f90 diff 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diff --git a/PH/examples/example11/reference/Fe.bands.out b/PHonon/examples/example11/reference/Fe.bands.out similarity index 100% rename from PH/examples/example11/reference/Fe.bands.out rename to PHonon/examples/example11/reference/Fe.bands.out diff --git a/PH/examples/example11/reference/Fe.scf_pbe.out b/PHonon/examples/example11/reference/Fe.scf_pbe.out similarity index 100% rename from PH/examples/example11/reference/Fe.scf_pbe.out rename to PHonon/examples/example11/reference/Fe.scf_pbe.out diff --git a/PH/examples/example11/reference/gnuplot.ps b/PHonon/examples/example11/reference/gnuplot.ps similarity index 100% rename from PH/examples/example11/reference/gnuplot.ps rename to PHonon/examples/example11/reference/gnuplot.ps diff --git a/PH/examples/example11/reference/plotband.out b/PHonon/examples/example11/reference/plotband.out similarity index 100% rename from PH/examples/example11/reference/plotband.out rename to PHonon/examples/example11/reference/plotband.out diff --git a/PH/examples/example11/run_example b/PHonon/examples/example11/run_example similarity index 100% rename from PH/examples/example11/run_example rename to PHonon/examples/example11/run_example diff --git a/PH/examples/example11/run_xml_example b/PHonon/examples/example11/run_xml_example similarity index 100% rename from PH/examples/example11/run_xml_example rename to PHonon/examples/example11/run_xml_example diff --git a/examples/example09/README b/PHonon/examples/example12/README similarity index 100% rename from examples/example09/README rename to PHonon/examples/example12/README diff --git a/examples/example09/reference/ch4.dyn.out b/PHonon/examples/example12/reference/ch4.dyn.out similarity index 100% rename from examples/example09/reference/ch4.dyn.out rename to PHonon/examples/example12/reference/ch4.dyn.out diff --git a/examples/example09/reference/ch4.nm.out b/PHonon/examples/example12/reference/ch4.nm.out similarity index 100% rename from examples/example09/reference/ch4.nm.out rename to PHonon/examples/example12/reference/ch4.nm.out diff --git a/examples/example09/reference/ch4.scf.out b/PHonon/examples/example12/reference/ch4.scf.out similarity index 100% rename from examples/example09/reference/ch4.scf.out rename to PHonon/examples/example12/reference/ch4.scf.out diff --git a/examples/example09/reference/dynmat.out b/PHonon/examples/example12/reference/dynmat.out similarity index 100% rename from examples/example09/reference/dynmat.out rename to PHonon/examples/example12/reference/dynmat.out diff --git a/examples/example09/reference/sih4.dyn.out b/PHonon/examples/example12/reference/sih4.dyn.out similarity index 100% rename from examples/example09/reference/sih4.dyn.out rename to PHonon/examples/example12/reference/sih4.dyn.out diff --git a/examples/example09/reference/sih4.nm.out b/PHonon/examples/example12/reference/sih4.nm.out similarity index 100% rename from examples/example09/reference/sih4.nm.out rename to PHonon/examples/example12/reference/sih4.nm.out diff --git a/examples/example09/reference/sih4.scf.out b/PHonon/examples/example12/reference/sih4.scf.out similarity index 100% rename from examples/example09/reference/sih4.scf.out rename to PHonon/examples/example12/reference/sih4.scf.out diff --git a/examples/example09/run_example b/PHonon/examples/example12/run_example similarity index 97% rename from examples/example09/run_example rename to PHonon/examples/example12/run_example index 8c92c6dd0..4c6984260 100755 --- a/examples/example09/run_example +++ b/PHonon/examples/example12/run_example @@ -14,7 +14,7 @@ EXAMPLE_DIR=`pwd` if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi # function to test the exit status of a job -. ../check_failure.sh +. ../../../check_failure.sh $ECHO $ECHO "$EXAMPLE_DIR : starting" @@ -24,7 +24,9 @@ $ECHO "modes of a molecule (SiH4) at Gamma. $ECHO # set the needed environment variables -. ../environment_variables +cd ../ +. ../../examples/environment_variables +cd example12 # required executables and pseudopotentials BIN_LIST="pw.x phcg.x " diff --git a/examples/example09/run_xml_example b/PHonon/examples/example12/run_xml_example similarity index 98% rename from examples/example09/run_xml_example rename to PHonon/examples/example12/run_xml_example index 31c002513..508177569 100755 --- a/examples/example09/run_xml_example +++ b/PHonon/examples/example12/run_xml_example @@ -14,7 +14,7 @@ EXAMPLE_DIR=`pwd` if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi # function to test the exit status of a job -. ../check_failure.sh +. ../../../check_failure.sh $ECHO $ECHO "$EXAMPLE_DIR : starting" @@ -24,7 +24,9 @@ $ECHO "modes of a molecule (SiH4) at Gamma. " $ECHO # set the needed environment variables -. ../environment_variables +cd ../ +. ../../examples/environment_variables +cd example12 # required executables and pseudopotentials diff --git a/examples/example14/README b/PHonon/examples/example13/README similarity index 100% rename from examples/example14/README rename to PHonon/examples/example13/README diff --git a/examples/example14/reference/si.anh_G b/PHonon/examples/example13/reference/si.anh_G similarity index 100% rename from examples/example14/reference/si.anh_G rename to PHonon/examples/example13/reference/si.anh_G diff --git a/examples/example14/reference/si.anh_X b/PHonon/examples/example13/reference/si.anh_X similarity index 100% rename from examples/example14/reference/si.anh_X rename to PHonon/examples/example13/reference/si.anh_X diff --git a/examples/example14/reference/si.d3G.out b/PHonon/examples/example13/reference/si.d3G.out similarity index 100% rename from examples/example14/reference/si.d3G.out rename to PHonon/examples/example13/reference/si.d3G.out diff --git a/examples/example14/reference/si.d3X.out b/PHonon/examples/example13/reference/si.d3X.out similarity index 100% rename from examples/example14/reference/si.d3X.out rename to PHonon/examples/example13/reference/si.d3X.out diff --git a/examples/example14/reference/si.nscf.out b/PHonon/examples/example13/reference/si.nscf.out similarity index 100% rename from examples/example14/reference/si.nscf.out rename to PHonon/examples/example13/reference/si.nscf.out diff --git a/examples/example14/reference/si.phG.out b/PHonon/examples/example13/reference/si.phG.out similarity index 100% rename from examples/example14/reference/si.phG.out rename to PHonon/examples/example13/reference/si.phG.out diff --git a/examples/example14/reference/si.phX.out b/PHonon/examples/example13/reference/si.phX.out similarity index 100% rename from examples/example14/reference/si.phX.out rename to PHonon/examples/example13/reference/si.phX.out diff --git a/examples/example14/reference/si.scf.out b/PHonon/examples/example13/reference/si.scf.out similarity index 100% rename from examples/example14/reference/si.scf.out rename to PHonon/examples/example13/reference/si.scf.out diff --git a/examples/example14/run_example b/PHonon/examples/example13/run_example similarity index 98% rename from examples/example14/run_example rename to PHonon/examples/example13/run_example index 0dab9dd0f..6382ba771 100755 --- a/examples/example14/run_example +++ b/PHonon/examples/example13/run_example @@ -14,7 +14,7 @@ EXAMPLE_DIR=`pwd` if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi # function to test the exit status of a job -. ../check_failure.sh +. ../../../check_failure.sh $ECHO $ECHO "$EXAMPLE_DIR : starting" @@ -23,7 +23,9 @@ $ECHO "This example shows how to use pw.x, ph.x and d3.x to calculate the" $ECHO "third-order expansion coefficients of the total energy of Si." # set the needed environment variables -. ../environment_variables +cd ../ +. ../../examples/environment_variables +cd example13 # required executables and pseudopotentials BIN_LIST="pw.x ph.x d3.x" diff --git a/examples/example14/run_xml_example b/PHonon/examples/example13/run_xml_example similarity index 98% rename from examples/example14/run_xml_example rename to PHonon/examples/example13/run_xml_example index 7fa7965b7..3f3ae1ed3 100755 --- a/examples/example14/run_xml_example +++ b/PHonon/examples/example13/run_xml_example @@ -14,7 +14,7 @@ EXAMPLE_DIR=`pwd` if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi # function to test the exit status of a job -. ../check_failure.sh +. ../../../check_failure.sh $ECHO $ECHO "$EXAMPLE_DIR : starting" @@ -23,7 +23,9 @@ $ECHO "This example shows how to use pw.x, ph.x and d3.x to calculate the" $ECHO "third-order expansion coefficients of the total energy of Si." # set the needed environment variables -. ../environment_variables +cd ../ +. ../../examples/environment_variables +cd example13 # required executables and pseudopotentials diff --git a/PH/examples/run_all_examples b/PHonon/examples/run_all_examples similarity index 100% rename from PH/examples/run_all_examples rename to PHonon/examples/run_all_examples diff --git a/PWCOND/src/make.depend b/PWCOND/src/make.depend index 4dbd770f4..541d7eb16 100644 --- a/PWCOND/src/make.depend +++ b/PWCOND/src/make.depend @@ -28,6 +28,7 @@ cond_restart.o : condcom.o condcom.o : ../../Modules/kind.o condcom.o : ../../Modules/parameters.o condcom.o : ../../Modules/radial_grids.o +condmain.o : ../../Modules/mp_global.o do_cond.o : ../../Modules/cell_base.o do_cond.o : ../../Modules/check_stop.o do_cond.o : ../../Modules/constants.o diff --git a/TDDFPT/src/Makefile b/TDDFPT/src/Makefile index 04f0aeae9..a338aed05 100644 --- a/TDDFPT/src/Makefile +++ b/TDDFPT/src/Makefile @@ -10,11 +10,11 @@ LIBOBJS = ../../flib/ptools.a ../../flib/flib.a ../../clib/clib.a ../../i # location of needed modules MODFLAGS= $(MOD_FLAG)../../iotk/src $(MOD_FLAG)../../Modules \ $(MOD_FLAG) . $(MOD_FLAG)../../PW \ - $(MOD_FLAG)../../PH/src + $(MOD_FLAG)../../PHonon/PH QEMODS = ../../Modules/libqemod.a PWOBJS = ../../PW/libpw.a -PHOBJS=../../PH/src/libph.a +PHOBJS=../../PHonon/PH/libph.a LROBJS= \ lr_variables.o \ diff --git a/VdW/Makefile b/VdW/Makefile index fe1a8adb5..1b74fb384 100644 --- a/VdW/Makefile +++ b/VdW/Makefile @@ -4,7 +4,7 @@ include ../make.sys # location of needed modules MODFLAGS= $(MOD_FLAG)../iotk/src $(MOD_FLAG)../Modules \ - $(MOD_FLAG)../PW $(MOD_FLAG)../PH/src $(MOD_FLAG). + $(MOD_FLAG)../PW $(MOD_FLAG)../PHonon/PH $(MOD_FLAG). VdWOBJS = \ allocate_vdw.o \ @@ -28,7 +28,7 @@ PPOBJS = \ QEMODS = ../Modules/libqemod.a PWOBJS = ../PW/libpw.a -PHOBJS = ../PH/src/libph.a +PHOBJS = ../PHonon/PH/libph.a TLDEPS= bindir mods libs pw ph pp diff --git a/VdW/make.depend b/VdW/make.depend index db1a5877e..0302f13c2 100644 --- a/VdW/make.depend +++ b/VdW/make.depend @@ -1,5 +1,5 @@ allocate_vdw.o : ../Modules/fft_base.o -allocate_vdw.o : ../PH/src/phcom.o +allocate_vdw.o : ../PHonon/PH/phcom.o allocate_vdw.o : ../PW/pwcom.o allocate_vdw.o : vdwcom.o cegterg.o : ../Modules/io_global.o @@ -9,7 +9,7 @@ cegterg.o : ../Modules/mp_global.o ch_psi_all.o : ../Modules/kind.o ch_psi_all.o : ../Modules/mp.o ch_psi_all.o : ../Modules/mp_global.o -ch_psi_all.o : ../PH/src/phcom.o +ch_psi_all.o : ../PHonon/PH/phcom.o ch_psi_all.o : ../PW/becmod.o ch_psi_all.o : ../PW/pwcom.o check_v_eff.o : ../Modules/cell_base.o @@ -33,7 +33,7 @@ dv_of_drho.o : ../Modules/fft_base.o dv_of_drho.o : ../Modules/fft_interfaces.o dv_of_drho.o : ../Modules/funct.o dv_of_drho.o : ../Modules/kind.o -dv_of_drho.o : ../PH/src/phcom.o +dv_of_drho.o : ../PHonon/PH/phcom.o dv_of_drho.o : ../PW/pwcom.o dv_of_drho.o : ../PW/scf_mod.o dv_of_drho.o : vdwcom.o @@ -43,7 +43,7 @@ dvpsi_e.o : ../Modules/kind.o dvpsi_e.o : ../Modules/mp.o dvpsi_e.o : ../Modules/mp_global.o dvpsi_e.o : ../Modules/uspp.o -dvpsi_e.o : ../PH/src/phcom.o +dvpsi_e.o : ../PHonon/PH/phcom.o dvpsi_e.o : ../PW/becmod.o dvpsi_e.o : ../PW/pwcom.o dvpsi_e.o : vdwcom.o @@ -65,7 +65,7 @@ h_psiq.o : ../Modules/fft_base.o h_psiq.o : ../Modules/fft_interfaces.o h_psiq.o : ../Modules/kind.o h_psiq.o : ../Modules/wavefunctions.o -h_psiq.o : ../PH/src/phcom.o +h_psiq.o : ../PHonon/PH/phcom.o h_psiq.o : ../PW/becmod.o h_psiq.o : ../PW/pwcom.o h_psiq.o : ../PW/scf_mod.o @@ -74,7 +74,7 @@ incdrhoscf.o : ../Modules/fft_interfaces.o incdrhoscf.o : ../Modules/ions_base.o incdrhoscf.o : ../Modules/kind.o incdrhoscf.o : ../Modules/uspp.o -incdrhoscf.o : ../PH/src/phcom.o +incdrhoscf.o : ../PHonon/PH/phcom.o incdrhoscf.o : ../PW/pwcom.o incdrhoscf.o : vdwcom.o pbcg_psi.o : ../Modules/kind.o @@ -84,14 +84,14 @@ polariz.o : ../Modules/io_global.o polariz.o : ../Modules/kind.o polariz.o : ../Modules/mp.o polariz.o : ../Modules/mp_global.o -polariz.o : ../PH/src/phcom.o +polariz.o : ../PHonon/PH/phcom.o polariz.o : ../PW/pwcom.o polariz.o : ../PW/symme.o polariz.o : vdwcom.o print_clock_vdw.o : ../Modules/io_global.o print_clock_vdw.o : ../Modules/uspp.o -print_clock_vdw.o : ../PH/src/phcom.o -print_clock_vdw.o : ../PH/src/ramanm.o +print_clock_vdw.o : ../PHonon/PH/phcom.o +print_clock_vdw.o : ../PHonon/PH/ramanm.o solve_e.o : ../Modules/cell_base.o solve_e.o : ../Modules/check_stop.o solve_e.o : ../Modules/fft_base.o @@ -103,7 +103,7 @@ solve_e.o : ../Modules/kind.o solve_e.o : ../Modules/mp.o solve_e.o : ../Modules/mp_global.o solve_e.o : ../Modules/uspp.o -solve_e.o : ../PH/src/phcom.o +solve_e.o : ../PHonon/PH/phcom.o solve_e.o : ../PW/becmod.o solve_e.o : ../PW/pwcom.o solve_e.o : ../PW/scf_mod.o @@ -125,7 +125,7 @@ vdw.o : ../Modules/mp_global.o vdw.o : ../Modules/parser.o vdw.o : ../Modules/recvec.o vdw.o : ../Modules/uspp.o -vdw.o : ../PH/src/phcom.o +vdw.o : ../PHonon/PH/phcom.o vdw.o : ../PW/pwcom.o vdw.o : ../PW/scf_mod.o vdw.o : vdwcom.o diff --git a/install/makedeps.sh b/install/makedeps.sh index 7c8924842..63f1d68d0 100755 --- a/install/makedeps.sh +++ b/install/makedeps.sh @@ -12,7 +12,7 @@ TOPDIR=`pwd` if test $# = 0 then dirs=" Modules clib PW CPV/src flib pwtools upftools PP PWCOND/src \ - Gamma PH/src D3 atomic/src VdW XSpectra/src \ + PHonon/Gamma PHonon/PH PHonon/D3 atomic/src VdW XSpectra/src \ GWW/gww GWW/pw4gww GWW/head ACFDT NEB/src Solvent" else @@ -36,20 +36,23 @@ for dir in $dirs; do case $DIR in EE | flib | upftools | Solvent | PW ) DEPENDS="$LEVEL1/include $LEVEL1/iotk/src $LEVEL1/Modules" ;; - PP | PWCOND | Gamma | pwtools ) + PP | PWCOND | pwtools ) DEPENDS="$LEVEL1/include $LEVEL1/iotk/src $LEVEL1/Modules \ $LEVEL1/PW" ;; - D3 | VdW | ACFDT ) + VdW | ACFDT ) DEPENDS="$LEVEL1/include $LEVEL1/iotk/src $LEVEL1/Modules \ - $LEVEL1/PW $LEVEL1/PH/src" ;; + $LEVEL1/PW $LEVEL1/PHonon/PH" ;; CPV/src | atomic/src | GWW/gww ) DEPENDS="$LEVEL2/include $LEVEL2/iotk/src $LEVEL2/Modules" ;; - PH/src | XSpectra/src | PWCOND/src | GWW/pw4gww | NEB/src ) + PHonon/PH | PHonon/Gamma | XSpectra/src | PWCOND/src | GWW/pw4gww | NEB/src ) DEPENDS="$LEVEL2/include $LEVEL2/iotk/src $LEVEL2/Modules \ $LEVEL2/PW" ;; + PHonon/D3 ) + DEPENDS="$LEVEL2/include $LEVEL2/iotk/src $LEVEL2/Modules \ + $LEVEL2/PW $LEVEL2/PHonon/PH" ;; GWW/head ) DEPENDS="$LEVEL2/include $LEVEL2/iotk/src $LEVEL2/Modules \ - $LEVEL2/PW $LEVEL2/PH/src $LEVEL1/pw4gww " ;; + $LEVEL2/PW $LEVEL2/PHonon/PH $LEVEL1/pw4gww " ;; esac # generate dependencies file (only for directories that are present)