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灯塔守望者

铁杆木虫 (正式写手)

[资源] 【原创】LmtART 7.04 的安装

LmtART使用Fortran 90编写，用完全势线性muffin-tin轨道方法计算电子结构。它在密度泛函理论的框架内进行键结构，总能量，和力的计算。
官方主页: http://www.fkf.mpg.de/andersen/docs/lmtoart_programs.html
官方主页: http://www.physics.ucdavis.edu/~ ... ic/index_lmtart.htm

最近用到lmtART这个软件，安装时遇到了问题，发现这个软件并不提供Makefile文件，为了编译LmtART,我只好自己写了Makefile文件，可以顺利编译。与大家分享一下，希望提出宝贵意见。

我把Makefile文件上传到http://d.namipan.com/d/8e03c8b26 ... 346f084fdc4db250000
其安装步骤为：

1 Edit the file man_lmtsetup.f (lines 119-122) and specify the path to the scratch and atomdat directories. Also check that other items match your computer settings.

      NAMEDENS='/public/home/Apps/LmtART/den.' ! atomic density data

      NAMEATOM='/public/home/Apps/LmtART/rat.' ! input atomic files

      NAMESTRC='/public/home/Apps/LmtART/str.' ! structure files

      NAMELMTO='/public/home/Apps/LmtART/lmt.' ! LMTO atom files

2. make

Makefile for LmtART：

# Makefile for LmtART v7.04

# Written by Wei Wang

# 2010/07/26

#-------------------------------------------------------------------------------

# Fortran compiler

#-------------------------------------------------------------------------------

FC=ifort

FFLAGS = -O3

AR = ar

#-------------------------------------------------------------------------------

# Suffix rules

#-------------------------------------------------------------------------------

.SUFFIXES: .o .f

.f.o:

      $(FC) $(FFLAGS) -c $<

.SUFFIXES: .o .f90

.f90.o:

      $(FC) $(FFLAGS) -c $<

#-------------------------------------------------------------------------------

# Source files

#-------------------------------------------------------------------------------

SRC_mod_F77= mod_atoms.f mod_common.f  mod_hubbard.f  mod_models.f mod_qmc.f    mod_supra.f\

            mod_dimart.f  mod_init.f    mod_phonons.f  mod_response.f  mod_work.f

SRC_mod_F90=mod_cls_l_lib.f90  mod_cls_l_time.f90 mod_cls_l.f90

SRC_main=man_main.f

SRC_F77=bnd_allocate.f  chi_hubpar.f del_dtosint.f dmf_lmtqup.f frc_energy.f imp_hybint.f ini_makettr.f lib_ranw.f mdl_init.f    opt_optpar.f pot_multasa.f rat_shletot.f    \

bnd_bndpar.f chi_intchi.f    del_dtospar.f dmf_lmtrat.f frc_forces.f imp_hyblev.f ini_readini.f lib_ratmom.f    mdl_mixdmf.f opt_optpsi.f pot_multftr.f rat_shlfiles.f    \

bnd_conv.f    chi_inthiq.f    del_dynbnd.f dmf_lmtrea.f frc_intvar.f imp_impfock.f  ini_readpnt.f lib_relharm.f mdl_modelhyb.f  opt_optptb.f pot_multrho.f rat_shlmat.f    \

bnd_coreny.f chi_lmtchi.f    del_dynsym.f dmf_mixdmf.f frc_lmtvar.f imp_impfsig.f  ini_readscf.f lib_simq.f    mdl_readmdl.f opt_opttet.f pot_potfiles.f  rat_siggrf.f    \

bnd_fndfrm.f chi_lmtvec.f    del_epibnd.f dmf_ordbnd.f frc_pulend.f imp_imphub1.f  ini_readstr.f lib_sphfun.f    mdl_scfhub1.f opt_setopt.f pot_print2.f rat_slater.f    \

bnd_ftrmat.f chi_magmat.f    del_episym.f dmf_ordvec.f frc_pulint.f imp_impirat.f  ini_rpr48.f    lib_sphharm.f mdl_scfirat.f opt_symopt.f pot_vcftr.f    rat_storage.f    \

bnd_getenr.f chi_magpar.f    del_lmtvec.f dmf_setdos.f ftb_allocate.f  imp_impqmcf.f  ini_storage.f lib_splin3.f    mdl_scfqmcf.f phn_ctrlinf.f pot_vcoul.f    rat_vcoul.f    \

bnd_intmat.f chi_mttrd.f    del_nmtfiles.f  dmf_setfat.f ftb_denmat.f imp_impratf.f  ini_test.f    lib_splkff.f    mdl_scfratf.f phn_deltet.f pot_vexch.f    rat_vexch.f       \

bnd_intpar.f chi_mttrs.f    del_psivec.f dmf_setfrs.f ftb_energy.f imp_impsbmf.f  lib_broy6.f    lib_stnmat.f    mdl_scfsbmf.f phn_dynmat.f pot_vxftr.f    rho_emader.f    \

bnd_lmtbnd.f chi_orbpar.f    del_rintpar.f dmf_setgrf.f ftb_ftbbnd.f imp_setdos.f lib_calc.f    lib_timel.f    mdl_setgrf.f phn_epitet.f pot_vzero.f    rho_mixro1.f    \

bnd_lmtdft.f chi_printq.f    del_rtosint.f dmf_sethyb.f ftb_ftbfat.f imp_sigrat.f lib_cinv.f    lib_transcub.f mdl_storage.f phn_init.f    qmc_allocate.f  rho_mixrob.f    \

bnd_lmtfat.f chi_setchi.f    del_sgmpar.f dmf_sgmdat.f ftb_ftbhub.f imp_sunhub1.f  lib_cmpdiag.f lib_wigmat.f    phn_readlrt.f qmc_ctrlinf.f rho_orbmag.f                      \

bnd_lmtmat.f chi_sethiq.f    del_strvec.f dmf_sgmmas.f ftb_ftbmft.f imp_sunirat.f  lib_conjgrad.f man_artinp.f    phn_runtask.f qmc_getgrf.f rho_rencor.f                   \

bnd_lmtpar.f chi_setjey.f    del_symdps.f dmf_sigmaw.f ftb_ftbpar.f imp_sunsbmf.f  lib_corsch.f    man_artout.f    phn_setepi.f qmc_init.f    rho_renrov.f                   \

bnd_nmtpar.f chi_symchi.f    del_symdrho.f dmf_tosint.f ftb_ftbstr.f imp_vertex.f lib_csplines.f man_atoms.f    phn_setphn.f qmc_qmcpra.f rho_rhofiles.f                   \

bnd_orbpar.f cls_chem1.f    dmf_allocate.f  dmf_tospar.f ftb_hubint.f ini_blowmts.f  lib_cubharm.f man_electrons.f  phn_spectra.f qmc_qmcyif.f rho_rhoful.f                   \

bnd_ovrpar.f cls_chem2.f    dmf_denmat.f dmf_ttrint.f ftb_mixden.f ini_ctrlinf.f  lib_delrad.f    man_ftbscf.f    phn_storage.f qmc_readqmc.f str_dstr.f                      \

bnd_placeny.f cls_shellxnot.f  dmf_energy.f dpt_delpot.f ftb_symden.f ini_getchi.f lib_deriv1.f    man_impscf.f    phn_symnuc.f qmc_setgrf.f str_hstr.f                      \

bnd_potpar.f del_allocate.f dmf_fndfrm.f dpt_delvhub.f hop_alpcon.f ini_getdos.f lib_det.f       man_lmtchn.f    plz_allocate.f  qmc_storage.f str_sitegen.f                   \

bnd_seny.f    del_d2intpar.f dmf_ftbfat.f dpt_dmultftr.f  hop_findirr.f ini_getfat.f lib_dgemm.f    man_lmtscf.f    plz_plipar.f rat_agfmat.f str_strmsh.f                   \

bnd_setdos.f del_d2lmat.f    dmf_ftbima.f dpt_dmultrho.f  hop_gethtb.f ini_getfrs.f lib_dilog.f    man_lmtsetup.f plz_plsbnd.f rat_allocate.f  str_vecgen.f                   \

bnd_setenr.f del_d2lmto.f    dmf_ftbmas.f dpt_dvcftr.f hop_readhop.f ini_getgrf.f lib_drsub.f    plz_plssym.f rat_cgfmat.f sup_ctrlinf.f                   \

bnd_seteny.f del_d2tosend.f dmf_ftbqup.f dpt_dvcoul.f hop_scrcon.f ini_gethiq.f lib_eigen1c.f man_mdlchn.f    odf_allocate.f  plz_plwcrd.f rat_clsgor.f sup_elifun.f    \

bnd_setfat.f del_d2tosint.f dmf_ftbrat.f dpt_dvexch.f hop_scrstr.f ini_gethyb.f lib_erf.f       man_mdlsetup.f odf_ftbodf.f plz_plzbnd.f rat_clsmat.f sup_init.f       \

bnd_setfrs.f del_d2vint.f    dmf_ftbrea.f dpt_dvxftr.f hop_stralp.f ini_getodf.f lib_forcesym.f man_models.f    odf_lmtodf.f plz_plzend.f rat_clssav.f sup_omegaq.f    \

bnd_strgnt.f del_delbnd.f    dmf_grfbnd.f dpt_gradpot.f hub_hubpar.f ini_getopt.f lib_formt.f    man_phead.f    odf_odfbnd.f plz_plzfiles.f  rat_clsyin.f sup_phndos.f    \

bnd_sum.f    del_deleny.f    dmf_grfexp.f dpt_potfiles.f  hub_hubpot.f ini_groups.f lib_gradfun.f man_phnchn.f    odf_odfint.f plz_plzinl.f rat_ctrlinf.f sup_readdyn.f    \

bnd_symtos.f del_delexp.f    dmf_grfgrp.f dpt_print3.f hub_mixhub.f ini_init.f    lib_hubmat.f    man_phnsetup.f odf_odfmat.f plz_plzint.f rat_energy.f sup_readepi.f    \

bnd_tosend.f del_delgnt.f    dmf_grflev.f dpt_scrpot.f hub_msbmesh.f ini_makeatm.f  lib_inverse.f man_phonons.f odf_odfpar.f plz_plzmat.f rat_getads.f sup_readsup.f    \

bnd_tosint.f del_delmat.f    dmf_grfloc.f dro_dbroy4n.f hub_readhub.f ini_makeenv.f  lib_lsqmom.f    man_qmcchn.f    odf_odfpsi.f plz_plzmto.f rat_getgrf.f sup_storage.f    \

bnd_tospar.f del_delmto.f    dmf_grfmat.f dro_delrho.f hub_readrep.f ini_makefft.f  lib_mklegw.f    man_qmc.f       odf_odfttr.f plz_plzmts.f rat_init.f    sup_ttrint.f    \

bnd_ttrint.f del_dhubpar.f dmf_grfpar.f dro_drofiles.f  hub_rhohub.f ini_makegnt.f  lib_morefun.f man_qmcsetup.f odf_setodf.f plz_plzpar.f rat_matatm.f sup_widths.f    \

chi_allocate.f  del_dinlmat.f dmf_grfwgt.f dro_gradrho.f imp_agfirat.f ini_makegrp.f  lib_order.f    man_ratchn.f    odf_symodf.f plz_plzpin.f rat_mixrat.f ttr_fermicof.f \

chi_chifiles.f  del_dintmat.f dmf_hubmat.f dro_gradrps.f imp_combrep.f ini_makehan.f  lib_pade.f    man_ratsetup.f opt_allocate.f  plz_plzsym.f rat_ratden.f ttr_fermiint.f \

chi_chimat.f del_dintpar.f dmf_imphyb.f dro_magdro.f imp_crfhub1.f ini_makeplw.f  lib_paulim.f    man_supchn.f    opt_ftbopt.f plz_polarz.f rat_ratmesh.f ttr_mcttrint.f \

chi_chipar.f del_dlmtpar.f dmf_implev.f dro_mixbrd.f imp_crfirat.f ini_makerad.f  lib_pcoefs.f    man_supra.f    opt_lmtopt.f plz_screen.f rat_ratscf.f ttr_ttrvel.f \

chi_chitet.f del_dnmtpar.f dmf_impmod.f dro_mixdps.f imp_crfqmcm.f ini_makescf.f  lib_prattpols.f  man_supsetup.f opt_optdhk.f pot_exchcorr.f  rat_readrat.f       \

chi_delmsh.f del_dovrpar.f dmf_lmtfat.f dro_mixdro.f imp_crfsbmf.f ini_makesmt.f  lib_pzeros.f    mdl_allocate.f opt_opthan.f pot_gga91.f    rat_setads.f          \

chi_ftbchi.f del_dpotpar.f dmf_lmtima.f dro_spldps.f imp_fftsub.f ini_makesym.f  lib_qd.f       mdl_ctrlinf.f opt_optint.f pot_gga96.f    rat_setgrf.f          \

chi_ftbvec.f del_dtosend.f dmf_lmtmas.f dro_spldro.f imp_hybfun.f ini_maketei.f  lib_radsch.f    mdl_getgrf.f    opt_optmat.f pot_lsda.f    rat_shells.f

SRC_F90=cls_angular1.f90 cls_exactdiag.f90 cls_fockvec1.f90  cls_greenfun1.f90  cls_hamilton2.f90  cls_main1.f90 cls_subrtn.f90  qmc_run.f90       qmc_sampling_PC_diag.f90 \

cls_angular2.f90  cls_fill1.f90    cls_fockvec2.f90  cls_greenfun2.f90  cls_impurity.f90 cls_main2.f90  lib_rapx.f90 qmc_run_switch.f90  qmc_sampling_PC_random.f90 \

cls_bath.f90    cls_fill2.f90    cls_fun.f90 cls_hamilton1.f90  cls_l_diag.f90    cls_main.f90 qmc_fourier.f90    qmc_sampling.f90

OBJ_mod_F77 = $(SRC_mod_F77:.f=.o)

OBJ_mod_F90 = $(SRC_mod_F90:.f90=.o)

OBJ_F77 = $(SRC_F77:.f=.o)

OBJ_F90 = $(SRC_F90:.f90=.o)

OBJ_main = $(SRC_main:.f=.o)

OBJ=$(OBJ_mod_F77) $(OBJ_mod_F90) $(OBJ_main) $(OBJ_F77) $(OBJ_F90)

EXE = lmtart

lmtart: $(OBJ)

      $(FC) $(FFLAGS) -o $(EXE) $(OBJ)

clean:

      rm -f *.o *.mod *~ fort.* ifc* *.log $(EXE)

[ Last edited by 灯塔守望者 on 2010-7-26 at 18:54 ]

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