1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
|
;; pwtk-mode.el
;;
;; Copyright (C) 2016 Quantum ESPRESSO group
;; This file is distributed under the terms of the
;; GNU General Public License. See the file `License'
;; in the root directory of the present distribution,
;; or http://www.gnu.org/copyleft/gpl.txt .
;;
;; Author: Anton Kokalj (tone.kokalj at ijs.si)
;;
;; Acknowledgments:
;;
;; The implementation of qe-modes package was made possible by several
;; useful and helpful resources that are gratefully acknowledged, in
;; particular: "Mode Tutorial" of Scott Andrew Borton
;; (https://www.emacswiki.org/emacs/ModeTutorial, for indentation
;; code), "Derived Mode" and "Sample Mode" pages
;; (https://www.emacswiki.org/emacs/DerivedMode,
;; https://www.emacswiki.org/emacs/SampleMode) as well as the very
;; useful resources of Xah Lee
;; (http://ergoemacs.org/emacs/elisp_syntax_coloring.html). Last but
;; not the least Sebastijan Peljhan is acknowledged for his work on
;; `xsf-mode' that inspired the idea of writing the qe-modes.
;; This file is not part of GNU Emacs.
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;; This program is free software; you can redistribute it and/or modify
;; it under the terms of the GNU General Public License as published by
;; the Free Software Foundation; either version 2, or (at your option)
;; any later version.
;;
;; This lisp script is distributed in the hope that it will be useful,
;; but WITHOUT ANY WARRANTY; without even the implied warranty of
;; MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
;;
;; Permission is granted to distribute copies of this lisp script
;; provided the copyright notice and this permission are preserved in
;; all copies.
;;
;; You should have received a copy of the GNU General Public License
;; along with this program; if not, you can either send email to this
;; program's maintainer or write to: The Free Software Foundation,
;; Inc.; 675 Massachusetts Avenue; Cambridge, MA 02139, USA.
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;; send bug reports to the author (tone.kokalj at ijs.si)
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;;; Commentary:
;; This is the `pwtk-mode', a major mode for composing the Quantum ESPRESSO
;; QE-generic input files. For the installation and usage, see the
;; user_guide.pdf in the Doc/ subdirectory of the original package
;; (quick installation instructions are also available in the README
;; file of the original package).
;;; Code:
(require 'font-lock)
(require 'regexp-opt)
(defvar pwtk-mode-hook nil)
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;; basic variables
;; qe's supercards (if any)
(defvar qe-open-supercards (list "FIRST_IMAGE" "INTERMEDIATE_IMAGE" "LAST_IMAGE" ))
(defvar qe-closed-supercards (list "BEGIN" "BEGIN_ENGINE_INPUT" "BEGIN_PATH_INPUT" "BEGIN_POSITIONS" "END" "END_ENGINE_INPUT" "END_PATH_INPUT" "END_POSITIONS" ))
;; qe's namelists
(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" ))
;; qe's variables
(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" ))
;; qe's cards & keywords
(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" ))
;; qe's flags
(defvar qe-flags (list "a.u" "alat" "angstrom" "automatic" "bohr" "crystal" "crystal_b" "crystal_c" "crystal_sg" "gamma" "tpiba" "tpiba_b" "tpiba_c" ))
(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"))
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;; derived variables
(defvar qe-open-supercards-regexp (regexp-opt qe-open-supercards 'symbols)) ; may not exists
(defvar qe-closed-supercards-regexp (regexp-opt qe-closed-supercards 'symbols)) ; may not exists
(defvar qe-cards-regexp (regexp-opt
(append qe-cards qe-open-supercards) 'symbols))
(defvar qe-flags-regexp (regexp-opt qe-flags 'symbols))
(defvar qe-namelist-face (cons (regexp-opt (append qe-namelists) 'symbols) font-lock-function-name-face))
(defvar pwtk-cmds-face (cons (regexp-opt (append pwtk-cmds) 'symbols) font-lock-function-name-face))
(defvar qe-variable-face (cons (regexp-opt qe-vars 'symbols) font-lock-variable-name-face))
;; logical values as constants
(defvar qe-logic-face (cons (regexp-opt (list ".t." ".true." ".f." ".false.")) font-lock-constant-face))
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;; supercards, cards and flags are case sensitive -- here are the corresponding matchers
(defun qe-closed-supercards-matcher (limit)
(let ((case-fold-search nil))
(re-search-forward qe-closed-supercards-regexp limit 'no-error)))
(defun qe-cards-matcher (limit)
(let ((case-fold-search nil))
(re-search-forward qe-cards-regexp limit 'no-error)))
(defun qe-flags-matcher (limit)
(let ((case-fold-search nil))
(re-search-forward qe-flags-regexp limit 'no-error)))
(font-lock-add-keywords 'pwtk-mode (list
qe-namelist-face
pwtk-cmds-face
qe-variable-face
qe-logic-face
'("," . font-lock-builtin-face)
'("(" . font-lock-builtin-face)
'(")" . font-lock-builtin-face)
))
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;; register the keywords
(font-lock-add-keywords 'pwtk-mode '(
(qe-closed-supercards-matcher 1 font-lock-preprocessor-face t)
(qe-cards-matcher 1 font-lock-function-name-face t)
(qe-flags-matcher 1 font-lock-type-face t)
))
;;(defvar qe-keywords '(qe-namelist-face qe-variable-face))
(defvar qe-keywords '(((list "") . font-lock-constant-face)))
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;; define the sytnax of strings
(defvar pwtk-mode-syntax-table
(let ((table (make-syntax-table)))
(modify-syntax-entry ?\' "\"'" table)
(modify-syntax-entry ?\" "\"\"" table)
table)
"Syntax table in use in `pwtk-mode' buffers.")
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;; define the pwtk-mode as derived-mode
(define-derived-mode pwtk-mode tcl-mode
"PWTK-mode"
"Major mode for editing PWTK scripts"
)
;; free memory
(setq qe-namelists nil)
(setq pwtk-cmds nil)
(setq qe-vars nil)
(setq qe-cards nil)
(setq qe-flags nil)
(setq qe-open-supercards nil)
(setq qe-closed-supercards nil)
(require 'qe-funcs)
(provide 'pwtk-mode)
|
