mirror of https://gitlab.com/QEF/q-e.git
181 lines
16 KiB
EmacsLisp
181 lines
16 KiB
EmacsLisp
;; pwtk-mode.el
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;;
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;; Copyright (C) 2016 Quantum ESPRESSO group
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;; This file is distributed under the terms of the
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;; GNU General Public License. See the file `License'
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;; in the root directory of the present distribution,
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;; or http://www.gnu.org/copyleft/gpl.txt .
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;;
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;; Author: Anton Kokalj (tone.kokalj at ijs.si)
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;;
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;; Acknowledgments:
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;;
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;; The implementation of qe-modes package was made possible by several
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;; useful and helpful resources that are gratefully acknowledged, in
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;; particular: "Mode Tutorial" of Scott Andrew Borton
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;; (https://www.emacswiki.org/emacs/ModeTutorial, for indentation
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;; code), "Derived Mode" and "Sample Mode" pages
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;; (https://www.emacswiki.org/emacs/DerivedMode,
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;; https://www.emacswiki.org/emacs/SampleMode) as well as the very
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;; useful resources of Xah Lee
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;; (http://ergoemacs.org/emacs/elisp_syntax_coloring.html). Last but
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;; not the least Sebastijan Peljhan is acknowledged for his work on
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;; `xsf-mode' that inspired the idea of writing the qe-modes.
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;; This file is not part of GNU Emacs.
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;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
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;; This program is free software; you can redistribute it and/or modify
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;; it under the terms of the GNU General Public License as published by
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;; the Free Software Foundation; either version 2, or (at your option)
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;; any later version.
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;;
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;; This lisp script is distributed in the hope that it will be useful,
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;; but WITHOUT ANY WARRANTY; without even the implied warranty of
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;; MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
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;;
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;; Permission is granted to distribute copies of this lisp script
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;; provided the copyright notice and this permission are preserved in
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;; all copies.
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;;
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;; You should have received a copy of the GNU General Public License
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;; along with this program; if not, you can either send email to this
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;; program's maintainer or write to: The Free Software Foundation,
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;; Inc.; 675 Massachusetts Avenue; Cambridge, MA 02139, USA.
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;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
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;; send bug reports to the author (tone.kokalj at ijs.si)
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;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
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;;; Commentary:
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;; This is the `pwtk-mode', a major mode for composing the Quantum ESPRESSO
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;; QE-generic input files. For the installation and usage, see the
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;; user_guide.pdf in the Doc/ subdirectory of the original package
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;; (quick installation instructions are also available in the README
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;; file of the original package).
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;;; Code:
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(require 'font-lock)
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(require 'regexp-opt)
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(defvar pwtk-mode-hook nil)
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;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
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;; basic variables
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;; qe's supercards (if any)
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(defvar qe-open-supercards (list "FIRST_IMAGE" "INTERMEDIATE_IMAGE" "LAST_IMAGE" ))
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(defvar qe-closed-supercards (list "BEGIN" "BEGIN_ENGINE_INPUT" "BEGIN_PATH_INPUT" "BEGIN_POSITIONS" "END" "END_ENGINE_INPUT" "END_PATH_INPUT" "END_POSITIONS" ))
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;; qe's namelists
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(defvar qe-namelists (list "BANDS" "CELL" "CONTROL" "DOS" "ELECTRONS" "INPUT" "INPUT_BGW2PW" "INPUT_PW2BGW" "INPUTCOND" "INPUTHP" "MOPDOS" "INPUTP" "INPUTPH" "INPUTPP" "IONS" "lr_control" "lr_dav" "lr_input" "lr_post" "PATH" "PLOT" "PPACF" "PRESS_AI" "PROJWFC" "SYSTEM" "TEST" "WANNIER" ))
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;; qe's variables
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(defvar qe-vars (list "A" "abisur" "abivol" "ace" "adapt" "adaptive_thr" "ahc_dir" "ahc_nbnd" "ahc_nbndskip" "alpha_mix" "amass" "amass_amu" "ampre" "amprp" "angle1" "angle2" "approximation" "asr" "assume_isolated" "atom" "atomic_number" "author" "axis" "B" "band_file" "bdl" "bdr" "bds" "beta" "beta_gamma_z_prefix" "bfgs_ndim" "block" "block_1" "block_2" "block_height" "broadening" "bz_sum" "C" "calculation" "calculator" "calwf" "cau_fact" "cell_damping" "cell_dofree" "cell_dynamics" "cell_factor" "cell_parameters" "cell_temperature" "cell_velocities" "celldm" "charge_response" "CI_scheme" "code_num" "compute_hp" "config" "configts" "constrained_magnetization" "conv_thr" "conv_thr_chi" "conv_thr_init" "conv_thr_multi" "cosAB" "cosAC" "cosBC" "d0psi_rs" "decut" "degauss" "degauss_ldos" "dek" "deld" "delta_e" "delta_t" "DeltaE" "denergy" "determine_num_pert_only" "dft" "dftd3_threebody" "dftd3_version" "diago_cg_maxiter" "diago_david_ndim" "diago_full_acc" "diago_thr_init" "diagonalization" "dipfield" "direction" "disk_io" "do_charge_neutral" "do_long_range" "docc_thr" "drho_star" "ds" "dt" "dthr" "dvscf_star" "dx" "e1" "e2" "e3" "eamp" "ecfixed" "ecut2d" "ecutfock" "ecutmax" "ecutmin" "ecutrho" "ecutvcut" "ecutwfc" "edir" "eels" "efermi" "efield" "efield_cart" "efield_phase" "efx0" "efx1" "efy0" "efy1" "efz0" "efz1" "eign_file" "ekin_conv_thr" "ekincw" "el_ph_nsig" "el_ph_nsigma" "el_ph_sigma" "electron_damping" "electron_dynamics" "electron_maxstep" "electron_phonon" "electron_temperature" "electron_velocities" "elop" "emass" "emass_cutoff" "emax" "emaxld" "emaxpos" "emin" "eminld" "end" "energy0" "ensemble_energies" "eopreg" "epol" "epsil" "epsproj" "equiv_type" "esm_bc" "esm_efield" "esm_nfit" "esm_w" "eta" "eth_ns" "eth_rps" "ethr_nscf" "etot_conv_thr" "ewind" "extrapolation" "exx_dis_cutoff" "exx_fraction" "exx_me_rcut_pair" "exx_me_rcut_self" "exx_neigh" "exx_poisson_eps" "exx_ps_rcut_pair" "exx_ps_rcut_self" "exxdiv_treatment" "fcp_mu" "fcp_tot_charge_first" "fcp_tot_charge_last" "fil_loc" "filband" "fildos" "fildrho" "fildvscf" "fildyn" "file_beta" "file_charge" "file_chi" "file_core" "file_pseudo" "file_pseudopw" "file_qvan" "file_recon" "file_screen" "file_wfcaegen" "file_wfcncgen" "file_wfcusgen" "fileig" "fileout" "filepp" "filmol" "filout" "filp" "filpdos" "filplot" "filproj" "filxsf" "find_atpert" "finish" "first_last_opt" "firstk" "fixed_magnetization" "flvec" "fnhscl" "fnosee" "fnoseh" "fnosep" "forc_conv_thr" "force_symmorphic" "fpol" "frozen_core" "gate" "gdir" "grease" "greash" "greasp" "Hubbard_alpha" "Hubbard_beta" "Hubbard_J" "Hubbard_J0" "Hubbard_parameters" "Hubbard_U" "Hubbard_V" "i_atmwfc_beg_full" "i_atmwfc_beg_part" "i_atmwfc_end_full" "i_atmwfc_end_part" "i_bnd_beg_full" "i_bnd_beg_part" "i_bnd_end_full" "i_bnd_end_part" "ibrav" "iesr" "if_dft_spectrum" "if_random_init" "iflag" "ikind" "increment" "input_dft" "interpolation" "iofspin" "ion_damping" "ion_dynamics" "ion_nstepe" "ion_positions" "ion_radius" "ion_temperature" "ion_velocities" "ipol" "iprint" "irmax" "irmin" "isave" "isic" "iswitch" "itermax" "itermax0" "iverbosity" "k1" "k2" "k3" "k_max" "k_min" "kband" "kpoint" "kresolveddos" "lambda" "lambda_cold" "last_e" "last_irr" "last_k" "last_q" "lastk" "latt" "lberry" "lbinary_data" "lcharge" "lda_plus_u" "lda_plus_u_kind" "ldiag" "ldisp" "ldvscf_interpolate" "ldynamics" "lelfield" "lfcpopt" "lfock" "lforces" "lforcet" "lgipaw_reconstruction" "lkpoint_dir" "lloc" "llocal" "lmin" "lnoloc" "localization_thr" "london" "london_c6" "london_rcut" "london_rvdw" "london_s6" "loop_ek" "lorbm" "loto_2d" "low_directory_check" "lp" "lpaw" "lpdb" "lperm" "lplasma" "lplot" "lplot_drho" "lqdir" "lr_verbosity" "lraman" "lread_cond" "lread_loc" "lrotation" "lrpa" "lsave_wfc" "lsd" "lsdts" "lshift_d0psi" "lshift_q" "lsigma" "lsign" "lsmall" "lspinorb" "lsym" "ltammd" "ltks" "lwrite_cond" "lwrite_loc" "lwrite_overlaps" "max_iter" "max_out_wfc" "max_seconds" "maxiter" "maxwfdt" "memory" "minimum_image" "mixing_beta" "mixing_fixed_ns" "mixing_mode" "mixing_ndim" "modenum" "n_inner" "n_ipol" "n_lambda" "n_proj_boxes" "nat" "nat_todo" "nberrycyc" "nbnd" "nconf" "ndega" "ndr" "ndw" "nenergy" "new_core_ps" "newoutdir" "nfile" "nframes" "ngauss" "nhgrp" "nhpcl" "nhptyp" "ninter_cold_restart" "nit" "niter_cg_restart" "niter_max" "niter_ph" "nk" "nk1" "nk2" "nk3" "nlcc" "nld" "nmix" "nmix_ph" "no_hxc" "no_overlap" "no_t_rev" "nogg" "noinv" "noncolin" "noscf" "nosym" "nosym_evc" "np1" "np2" "np3" "nppstr" "nq" "nq1" "nq2" "nq3" "nqx1" "nqx2" "nqx3" "nr1" "nr1b" "nr1s" "nr2" "nr2b" "nr2s" "nr3" "nr3b" "nr3s" "nraise" "nsd" "nspin" "nstep" "nstep_path" "nsteps" "ntyp" "num_basis_max" "num_eign" "num_init" "num_neigh" "num_of_images" "nwf" "nx" "ny" "nz" "nz1" "occupations" "omeg" "one_atom_occupations" "only_init" "opt_scheme" "orbj_fin" "orbj_in" "origin_choice" "ortho_eps" "ortho_max" "ortho_para" "orthogonalization" "outdir" "output" "output_format" "P_ext" "P_fin" "P_in" "p_nbnd_occ" "p_nbnd_virt" "passop" "path_thr" "pawproj" "perturb_only_atom" "plot_2d" "plot_num" "plot_type" "plotboxes" "poor_of_ram" "poor_of_ram2" "pot_extrapolation" "precondition" "prefix" "prefixl" "prefixr" "prefixs" "prefixt" "press" "press_conv_thr" "pseudo_dir" "pseudo_hermitian" "pseudotype" "pvar" "q" "q1" "q2" "q2d" "q2sigma" "q3" "q_in_band_form" "qcutz" "qplda" "qplot" "radius" "rcloc" "rcore" "rcutv" "read_dns_bare" "real_or_complex" "real_space" "recover" "reduce_io" "reference" "refold_pos" "rel" "rel_dist" "relaxz" "relpert" "remove_rigid_rot" "report" "residue_conv_thr" "restart" "restart_mode" "restart_step" "rho0" "rho_thr" "rhog_file" "rhog_flag" "rhog_nvmax" "rhog_nvmin" "rhombohedral" "rlderiv" "rm" "rmatch_augfun" "rmatch_augfun_nc" "rmax" "rpwe" "rytoev_fact" "sample_bias" "save_file" "saverho" "scf_must_converge" "scissor" "screening_parameter" "search_sym" "single_pole" "skip_dw" "skip_equivalence_q" "skip_type" "skip_upperfan" "smearing" "space_group" "spin_component" "start" "start_e" "start_irr" "start_k" "start_q" "starting_charge" "starting_magnetization" "starting_ns_eigenvalue" "starting_spin_angle" "startingpot" "startingwfc" "step" "string_method" "sum_pertq" "Surf_t" "sw_len" "symm_type" "tabps" "tcg" "td" "tdosinboxes" "tefield" "temp_kelvin" "temp_req" "temph" "tempw" "thresh_init" "title" "tk_plot" "tm" "tolp" "tolw" "tot_charge" "tot_magnetization" "tprnfor" "tqr" "tr2" "tr2_ph" "tran_file" "tran_prefix" "tranp" "trans" "trust_radius_ini" "trust_radius_max" "trust_radius_min" "ts_vdw" "ts_vdw_econv_thr" "ts_vdw_isolated" "tstress" "U_projection_type" "uniqueb" "units" "upscale" "use_ace" "use_all_frac" "use_freezing" "use_masses" "use_paw_as_gipaw" "vdw" "vdw_corr" "vdw_table_name" "verbosity" "vkb" "vkbg_file" "vkbg_flag" "vscg_file" "vscg_flag" "vxc0_file" "vxc0_flag" "vxc_diag_nmax" "vxc_diag_nmin" "vxc_file" "vxc_flag" "vxc_integral" "vxc_offdiag_nmax" "vxc_offdiag_nmin" "vxc_zero_rho_core" "vxcdiag" "vxcg_file" "vxcg_flag" "w_1" "w_2" "w_T_npol" "weight" "wf_collect" "wf_efield" "wf_friction" "wf_q" "wf_switch" "wfc_extrapolation" "wfcdir" "wfdt" "wffort" "wfng_dk1" "wfng_dk2" "wfng_dk3" "wfng_file" "wfng_flag" "wfng_kgrid" "wfng_nband" "wfng_nk1" "wfng_nk2" "wfng_nk3" "wfng_nvmax" "wfng_nvmin" "wfng_occupation" "wfsd" "what" "which_augfun" "wmass" "wpot_dir" "write_coulomb" "writev" "x0" "x_gamma_extrapolation" "xdm" "xdm_a1" "xdm_a2" "xmin" "xmlfile_full" "xmlfile_part" "zed" "zeu" "zgate" "zue" "zval" ))
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;; qe's cards & keywords
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(defvar qe-cards (list "ATOMIC_FORCES" "ATOMIC_POSITIONS" "ATOMIC_SPECIES" "ATOMIC_VELOCITIES" "AUTOPILOT" "CELL_PARAMETERS" "CLIMBING_IMAGES" "CONSTRAINTS" "K_POINTS" "OCCUPATIONS" "PLOT_WANNIER" "REF_CELL_PARAMETERS" ))
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;; qe's flags
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(defvar qe-flags (list "a.u" "alat" "angstrom" "automatic" "bohr" "crystal" "crystal_b" "crystal_c" "crystal_sg" "gamma" "tpiba" "tpiba_b" "tpiba_c" ))
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(defvar pwtk-cmds (list "load_fromPWI" "load_fromPPI" "load_fromPHI" "load_fromNEBI" "load_fromDMI" "load_fromPRI" "load_fromDI" "load_fromBI" "load_fromMPDI" "outdir" "outdir_clean" "outdir_create" "outdir_postfix" "outdir_prefix" "outdir_query" "wfcdir" "wfcdir_clean" "wfcdir_create" "wfcdir_postfix" "wfcdir_prefix" "wfcdir_query" "pseudo_dir" "bin_dir" "bin_query" "prefix" "postfix" "pw" "ph" "pp" "projwfc" "neb" "dynmat" "dos" "bands" "molecularpdos" "run" "runPW" "runPW_remedy" "rerunPW" "runPH" "rerunPH" "runNEB" "rerunNEB" "runPP" "runPROJWFC" "runMOLECULARPDOS" "runMOPDOS" "runDOS" "runBANDS" "runDYNMAT" "import" "input_handle" "ihandle" "backup_io" "print" "printTitle" "abort" "warning" "infoMsg" "relaxPW" "vc_relaxPW" "restartPW_fromPWIandPWO" "seq" "namelist" "namelistPrint" "namelistGet" "namelistClear" "card" "cardFlags" "cardContent" "cardPreppend" "cardAppend" "cardPrint" "cardGet" "cardGetContent" "cardGetFlags" "cardClear" "printAll" "insertAtoms" "deleteAtoms" "deleteAtomsRange" "replaceCoor" "fixAtoms" "fixAtomsRange" "fixAtomsLast" "fixAtoms1st" "substituteAtmType" "CELL_PARAMETERS_fromPWO" "CELL_PARAMETERS_fromXSF" "ATOMIC_POSITIONS_fromPWO" "ATOMIC_POSITIONS_fromXSF" "CELL_PARAMETERS_and_ATOMIC_POSITIONS_fromPWO" "CELL_PARAMETERS_and_ATOMIC_POSITIONS_fromXSF" "DIFDEN" "difden_run" "difden_segmentSpec" "" "EOS" "eos_run" "" "input_pushpop" "input_push" "input_pop" "input_peek" "input_stack_level" "" "input_clear" "" "bi_fprint" "bi_get" "" "di_fprint" "di_get" "" "dmi_fprint" "dmi_get" "" "mpdi_fprint" "mpdi_get" "" "nebi_fprint" "nebi_get" "nebi_visualize" "" "phi_fprint" "phi_get" "phi_getTitle" "phi_getAffix" "" "ppi_fprint" "ppi_get" "" "pri_fprint" "pri_get" "" "pwi_fprint" "pwi_get" "pwi_visualize" "" "pwo_totene" "pwo_totfor" "pwo_etot" "pwo_efermi" "pwo_press" "pwo_alat" "pwo_dipole"))
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;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
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;; derived variables
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(defvar qe-open-supercards-regexp (regexp-opt qe-open-supercards 'symbols)) ; may not exists
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(defvar qe-closed-supercards-regexp (regexp-opt qe-closed-supercards 'symbols)) ; may not exists
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(defvar qe-cards-regexp (regexp-opt
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(append qe-cards qe-open-supercards) 'symbols))
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(defvar qe-flags-regexp (regexp-opt qe-flags 'symbols))
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(defvar qe-namelist-face (cons (regexp-opt (append qe-namelists) 'symbols) font-lock-function-name-face))
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(defvar pwtk-cmds-face (cons (regexp-opt (append pwtk-cmds) 'symbols) font-lock-function-name-face))
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(defvar qe-variable-face (cons (regexp-opt qe-vars 'symbols) font-lock-variable-name-face))
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;; logical values as constants
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(defvar qe-logic-face (cons (regexp-opt (list ".t." ".true." ".f." ".false.")) font-lock-constant-face))
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;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
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;; supercards, cards and flags are case sensitive -- here are the corresponding matchers
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(defun qe-closed-supercards-matcher (limit)
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(let ((case-fold-search nil))
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(re-search-forward qe-closed-supercards-regexp limit 'no-error)))
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(defun qe-cards-matcher (limit)
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(let ((case-fold-search nil))
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(re-search-forward qe-cards-regexp limit 'no-error)))
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(defun qe-flags-matcher (limit)
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(let ((case-fold-search nil))
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(re-search-forward qe-flags-regexp limit 'no-error)))
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(font-lock-add-keywords 'pwtk-mode (list
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qe-namelist-face
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pwtk-cmds-face
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qe-variable-face
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qe-logic-face
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'("," . font-lock-builtin-face)
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'("(" . font-lock-builtin-face)
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'(")" . font-lock-builtin-face)
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))
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;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
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;; register the keywords
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(font-lock-add-keywords 'pwtk-mode '(
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(qe-closed-supercards-matcher 1 font-lock-preprocessor-face t)
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(qe-cards-matcher 1 font-lock-function-name-face t)
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(qe-flags-matcher 1 font-lock-type-face t)
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))
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;;(defvar qe-keywords '(qe-namelist-face qe-variable-face))
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(defvar qe-keywords '(((list "") . font-lock-constant-face)))
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;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
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;; define the sytnax of strings
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(defvar pwtk-mode-syntax-table
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(let ((table (make-syntax-table)))
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(modify-syntax-entry ?\' "\"'" table)
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(modify-syntax-entry ?\" "\"\"" table)
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table)
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"Syntax table in use in `pwtk-mode' buffers.")
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;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
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;; define the pwtk-mode as derived-mode
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(define-derived-mode pwtk-mode tcl-mode
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"PWTK-mode"
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"Major mode for editing PWTK scripts"
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)
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;; free memory
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(setq qe-namelists nil)
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(setq pwtk-cmds nil)
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(setq qe-vars nil)
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(setq qe-cards nil)
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(setq qe-flags nil)
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(setq qe-open-supercards nil)
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(setq qe-closed-supercards nil)
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(require 'qe-funcs)
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(provide 'pwtk-mode)
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