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quantum-espresso/GUI/QE-modes/qe-modes/qe-funcs.el

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;; qe-funcs.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 `qe-funcs.el', which defines the functions for various
;; Quantum ESPRESSO (QE) major modes. For example, functions for
;; inserting the input templates, and functions for the insertion of
;; each namelist, variable, and card. These functions follow the
;; following naming convention:
;;
;; M-x prog-insert-template
;; M-x prog-NAMELIST
;; M-x prog-CARD
;; M-X prog-variable,
;;
;; where:
;;
;; * "prog" is the lowercase name of respective program without the
;; .x suffix (i.e. it is the lowercase variant of the PROG in the
;; respective INPUT_PROG.html filename)
;;
;; * "NAMELIST" is the uppercase name for a given Fortran namelist
;;
;; * "CARD" is the uppercase name for a given card
;;
;; * "variable" is the lowercase name for a given namelist variable
;;
;; Note that in the above commands the spelling of namelist and card
;; names are intentionally made uppercase as to differentiate them from
;; the names of QE variables which are intentionally made lowercase.
;;; Code:
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;;
;; utility functions ...
;;
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
(defun pw-insert-template ()
(interactive)
(insert "&CONTROL
calculation = 'relax'
/
&SYSTEM
! ibrav: 0 = free lattice, 1 = PC, 2 = FCC, 3 = BCC,
! 4 = hex or trigonal P,
! 5 = trigonal R (axis c), -5 = trigonal R (axis <111>),
! 6 = tetragonal P, 7 = tetragonal I,
! 8 = orthorombic P, 9 = orthorombic base-C, -9 = as 9 (alter description),
! 10 = orthorombic FC, 11 = orthorombic body-C,
! 12 = monoclinic P (axis c), -12 = monoclinic P (axis b),
! 13 = monoclinic base-C, 14 = triclinic
ibrav = 0
celldm(1) = 1
nat = 1
ntyp = 1
ecutwfc = 30.0
/
&ELECTRONS
conv_thr = 1d-7
/
&IONS
/
CELL_PARAMETERS { alat | bohr | angstrom }
1.00 0.00 0.00
0.00 1.00 0.00
0.00 0.00 1.00
ATOMIC_SPECIES
atomLabel atomMass atomPseudoPotential
ATOMIC_POSITIONS { alat | bohr | angstrom | crystal | crystal_sg }
atomLabel 0.00 0.00 0.00
K_POINTS { tpiba | automatic | crystal | gamma | tpiba_b | crystal_b | tpiba_c | crystal_c }
...insert-if-not-gamma...
"))
(defun projwfc-insert-template ()
(interactive)
(insert "&PROJWFC
! ngauss:
! 0 = Simple Gaussian (default)
! 1 = Methfessel-Paxton of order 1
! -1 = Marzari-Vanderbilt \"cold smearing\"
! -99 = Fermi-Dirac function
ngauss = 0 ,
degauss = 0.007 , ! in Ry
DeltaE = 0.02 , ! in eV
prefix = 'prefix' ,
outdir = 'dir' ,
filpdos = 'prefix' ,
/
"))
(defun dos-insert-template ()
(interactive)
(insert "&DOS
! ngauss:
! 0 = Simple Gaussian (default)
! 1 = Methfessel-Paxton of order 1
! -1 = Marzari-Vanderbilt \"cold smearing\"
! -99 = Fermi-Dirac function
ngauss = 0 ,
degauss = 0.007 ,
DeltaE = 0.02 ,
prefix = 'prefix' ,
outdir = 'dir' ,
fildos = 'prefix' ,
/
"))
(defun bands-insert-template ()
(interactive)
(insert "&BANDS
prefix = 'prefix' ,
outdir = 'dir' ,
filband = 'file' ,
plot_2d = .true. ,
lsym = .false. ,
no_overlap = .true. ,
/
"))
(defun pp-insert-template ()
(interactive)
(insert "&INPUTPP
! plot_num:
! 0 = electron (pseudo-)charge density
! 1 = total potential V_bare + V_H + V_xc
! 2 = local ionic potential V_bare
! 3 = local density of states at E_fermi
! 4 = local density of electronic entropy
! 5 = STM images
! 6 = rho(up) - rho(down)
! 7 = |psi|^2
! 8 = ELF
! 9 = rho(scf) - superposition of atomic densities
! 10 = ILDOS
! 11 = electrostatic potential (V_bare + V_H)
! 12 = sawtooth electric field potential (if present)
! 13 = noncollinear magnetization.
! 17 = PAW all-electron valence charge density
! 18 = XC field (noncollinear case)
! 19 = reduced density gradient
! 20 = rho * second-eigenvalue-electron-density-Hessian-matrix
! 21 = PAW all-electron charge density (valence+core).
plot_num = 0
outdir = '...'
plot_num = 0
/
&PLOT
nfile = 1
weight(1) = 1.0
iflag = 3
output_format = 5
fileout = '...'
/
"))
(defun ld1-insert-template ()
(interactive)
(insert "&INPUT
title =''
!! either zed or atom
zed = ! atomic number
!atom = ! atomic symbol
rel = 1 ! allowed values: 0, 1, 2
config = '',
iswitch = ! allowed values: 1, 2, 3, 4
dft = 'PBE'
/
&INPUTP
lpaw =
pseudotype = ! allowed values: 1, 2, 3
file_pseudopw = ''
author = '',
lloc =
rcloc =
which_augfun = ! allowed values: 'PSQ'; for PAW: 'BESSEL', 'GAUSS' , 'BG'
rmatch_augfun_nc = ! .true. | .false.
nlcc = ! .true. | .false.
new_core_ps = ! .true. | .false.
rcore =
tm = ! .true. | .false.
/
nwfs
nls(1) nns(1) lls(1) ocs(1) ener(1) rcut(1) rcutus(1) [ jjs(1) ]
nls(2) nns(2) lls(2) ocs(2) ener(2) rcut(2) rcutus(2) [ jjs(2) ]
. . .
nls(nwfs) nns(nwfs) lls(nwfs) ocs(nwfs) ener(nwfs) rcut(nwfs) rcutus(nwfs) [ jjs(nwfs) ]
"))
(defun neb-insert-template ()
(interactive)
(insert "BEGIN
BEGIN_PATH_INPUT
&PATH
string_method = 'neb'
nstep_path = 100
num_of_images = 10
opt_scheme = 'broyden'
CI_scheme = 'auto'
path_thr = 0.05
k_max = 0.1
k_min = 0.1
first_last_opt = .false.
minimum_image = .false.
use_freezing = .true.
use_masses = .false.
/
END_PATH_INPUT
BEGIN_ENGINE_INPUT
&CONTROL
/
&SYSTEM
ibrav = 0
celldm(1) =
nat =
ntyp =
ecutwfc =
/
&ELECTRONS
conv_thr = 1d-7
/
&IONS
/
CELL_PARAMETERS { alat | bohr | angstrom }
1.00 0.00 0.00
0.00 1.00 0.00
0.00 0.00 1.00
ATOMIC_SPECIES
atomLabel atomMass atomPseudoPotential
K_POINTS { tpiba | automatic | crystal | gamma | tpiba_b | crystal_b | tpiba_c | crystal_c }
...insert-if-not-gamma...
BEGIN_POSITIONS
FIRST_IMAGE
ATOMIC_POSITIONS { alat | bohr | angstrom | crystal | crystal_sg }
atomLabel 0.00 0.00 0.00 1 1 1
...
INTERMEDIATE_IMAGE
ATOMIC_POSITIONS { alat | bohr | angstrom | crystal | crystal_sg }
atomLabel 0.00 0.00 0.00
...
LAST_IMAGE
ATOMIC_POSITIONS { alat | bohr | angstrom | crystal | crystal_sg }
atomLabel 0.00 0.00 0.00
...
END_POSITIONS
END_ENGINE_INPUT
END
"))
(defun ph-insert-template ()
(interactive)
(insert "title-line that is reprinted on output
&INPUTPH
!recover = .true. | .false.
!amass(1) = , amass(2) = ...
outdir = ''
prefix = ''
fildyn = ''
tr2_ph = 1d-16
alpha_mix(1) = 0.5
!nat_todo =
!trans = .true. | .false.
!epsil = .true. | .false.
!lrpa = .true. | .false.
!lnoloc = .true. | .false.
!lraman = .true. | .false.
!ldisp = .true. | .false.
!nogg = .true. | .false.
!asr = .true. | .false.
/
q-point(s)-specs
nat_todo-list-of-atoms
"))
(defun dynmat-insert-template ()
(interactive)
(insert "&INPUT
fildyn = ''
filout = ''
filmol = ''
filxsf = ''
! fileig = ''
! q(1) = , q(2) = , q(3) =
! amass(1) = , amass(2) = ...
!! asr options: 'no' | 'simple' | 'crystal' | 'one-dim' | 'zero-dim' |
! asr = 'no'
!! for asr = 'one-dim'
! axis =
! lperm =
! lplasma =
/
"))
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;;
;; pw- namelists functions ...
;;
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
(defun pw-CELL ()
(interactive)
(insert "&CELL")
(newline 2)
(insert "/")
(forward-line -1)
)
(defun pw-CONTROL ()
(interactive)
(insert "&CONTROL")
(newline 2)
(insert "/")
(forward-line -1)
)
(defun pw-ELECTRONS ()
(interactive)
(insert "&ELECTRONS")
(newline 2)
(insert "/")
(forward-line -1)
)
(defun pw-IONS ()
(interactive)
(insert "&IONS")
(newline 2)
(insert "/")
(forward-line -1)
)
(defun pw-SYSTEM ()
(interactive)
(insert "&SYSTEM")
(newline 2)
(insert "/")
(forward-line -1)
)
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;;
;; pw- namelist's variables functions ...
;;
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
(defun pw-a ()
(interactive)
(let ((value (read-string "Value of A: ")))
(insert "A = " value))
)
(defun pw-ace ()
(interactive)
(let ((value (read-string "Value of ace: ")))
(insert "ace = " value))
)
(defun pw-adaptive_thr ()
(interactive)
(let ((value (read-string "Value of adaptive_thr: ")))
(insert "adaptive_thr = " value))
)
(defun pw-angle1 ()
(interactive)
(let ((value (read-string "Value of angle1: ")))
(insert "angle1 = " value))
)
(defun pw-angle2 ()
(interactive)
(let ((value (read-string "Value of angle2: ")))
(insert "angle2 = " value))
)
(defun pw-assume_isolated ()
(interactive)
(let ((value (read-string "Value of assume_isolated: ")))
(insert "assume_isolated = '" value "'"))
(backward-char 1)
)
(defun pw-b ()
(interactive)
(let ((value (read-string "Value of B: ")))
(insert "B = " value))
)
(defun pw-bfgs_ndim ()
(interactive)
(let ((value (read-string "Value of bfgs_ndim: ")))
(insert "bfgs_ndim = " value))
)
(defun pw-block ()
(interactive)
(let ((value (read-string "Value of block: ")))
(insert "block = " value))
)
(defun pw-block_1 ()
(interactive)
(let ((value (read-string "Value of block_1: ")))
(insert "block_1 = " value))
)
(defun pw-block_2 ()
(interactive)
(let ((value (read-string "Value of block_2: ")))
(insert "block_2 = " value))
)
(defun pw-block_height ()
(interactive)
(let ((value (read-string "Value of block_height: ")))
(insert "block_height = " value))
)
(defun pw-c ()
(interactive)
(let ((value (read-string "Value of C: ")))
(insert "C = " value))
)
(defun pw-calculation ()
(interactive)
(let ((value (read-string "Value of calculation: ")))
(insert "calculation = '" value "'"))
(backward-char 1)
)
(defun pw-cell_dofree ()
(interactive)
(let ((value (read-string "Value of cell_dofree: ")))
(insert "cell_dofree = '" value "'"))
(backward-char 1)
)
(defun pw-cell_dynamics ()
(interactive)
(let ((value (read-string "Value of cell_dynamics: ")))
(insert "cell_dynamics = '" value "'"))
(backward-char 1)
)
(defun pw-cell_factor ()
(interactive)
(let ((value (read-string "Value of cell_factor: ")))
(insert "cell_factor = " value))
)
(defun pw-celldm ()
(interactive)
(let ((value (read-string "Value of celldm: ")))
(insert "celldm = " value))
)
(defun pw-constrained_magnetization ()
(interactive)
(let ((value (read-string "Value of constrained_magnetization: ")))
(insert "constrained_magnetization = '" value "'"))
(backward-char 1)
)
(defun pw-conv_thr ()
(interactive)
(let ((value (read-string "Value of conv_thr: ")))
(insert "conv_thr = " value))
)
(defun pw-conv_thr_init ()
(interactive)
(let ((value (read-string "Value of conv_thr_init: ")))
(insert "conv_thr_init = " value))
)
(defun pw-conv_thr_multi ()
(interactive)
(let ((value (read-string "Value of conv_thr_multi: ")))
(insert "conv_thr_multi = " value))
)
(defun pw-cosab ()
(interactive)
(let ((value (read-string "Value of cosAB: ")))
(insert "cosAB = " value))
)
(defun pw-cosac ()
(interactive)
(let ((value (read-string "Value of cosAC: ")))
(insert "cosAC = " value))
)
(defun pw-cosbc ()
(interactive)
(let ((value (read-string "Value of cosBC: ")))
(insert "cosBC = " value))
)
(defun pw-degauss ()
(interactive)
(let ((value (read-string "Value of degauss: ")))
(insert "degauss = " value))
)
(defun pw-delta_t ()
(interactive)
(let ((value (read-string "Value of delta_t: ")))
(insert "delta_t = " value))
)
(defun pw-dftd3_threebody ()
(interactive)
(let ((value (read-string "Value of dftd3_threebody: ")))
(insert "dftd3_threebody = " value))
)
(defun pw-dftd3_version ()
(interactive)
(let ((value (read-string "Value of dftd3_version: ")))
(insert "dftd3_version = " value))
)
(defun pw-diago_cg_maxiter ()
(interactive)
(let ((value (read-string "Value of diago_cg_maxiter: ")))
(insert "diago_cg_maxiter = " value))
)
(defun pw-diago_david_ndim ()
(interactive)
(let ((value (read-string "Value of diago_david_ndim: ")))
(insert "diago_david_ndim = " value))
)
(defun pw-diago_full_acc ()
(interactive)
(let ((value (read-string "Value of diago_full_acc: ")))
(insert "diago_full_acc = " value))
)
(defun pw-diago_thr_init ()
(interactive)
(let ((value (read-string "Value of diago_thr_init: ")))
(insert "diago_thr_init = " value))
)
(defun pw-diagonalization ()
(interactive)
(let ((value (read-string "Value of diagonalization: ")))
(insert "diagonalization = '" value "'"))
(backward-char 1)
)
(defun pw-dipfield ()
(interactive)
(let ((value (read-string "Value of dipfield: ")))
(insert "dipfield = " value))
)
(defun pw-disk_io ()
(interactive)
(let ((value (read-string "Value of disk_io: ")))
(insert "disk_io = '" value "'"))
(backward-char 1)
)
(defun pw-dt ()
(interactive)
(let ((value (read-string "Value of dt: ")))
(insert "dt = " value))
)
(defun pw-eamp ()
(interactive)
(let ((value (read-string "Value of eamp: ")))
(insert "eamp = " value))
)
(defun pw-ecfixed ()
(interactive)
(let ((value (read-string "Value of ecfixed: ")))
(insert "ecfixed = " value))
)
(defun pw-ecutfock ()
(interactive)
(let ((value (read-string "Value of ecutfock: ")))
(insert "ecutfock = " value))
)
(defun pw-ecutrho ()
(interactive)
(let ((value (read-string "Value of ecutrho: ")))
(insert "ecutrho = " value))
)
(defun pw-ecutvcut ()
(interactive)
(let ((value (read-string "Value of ecutvcut: ")))
(insert "ecutvcut = " value))
)
(defun pw-ecutwfc ()
(interactive)
(let ((value (read-string "Value of ecutwfc: ")))
(insert "ecutwfc = " value))
)
(defun pw-edir ()
(interactive)
(let ((value (read-string "Value of edir: ")))
(insert "edir = " value))
)
(defun pw-efield ()
(interactive)
(let ((value (read-string "Value of efield: ")))
(insert "efield = " value))
)
(defun pw-efield_cart ()
(interactive)
(let ((value (read-string "Value of efield_cart: ")))
(insert "efield_cart = " value))
)
(defun pw-efield_phase ()
(interactive)
(let ((value (read-string "Value of efield_phase: ")))
(insert "efield_phase = '" value "'"))
(backward-char 1)
)
(defun pw-electron_maxstep ()
(interactive)
(let ((value (read-string "Value of electron_maxstep: ")))
(insert "electron_maxstep = " value))
)
(defun pw-emaxpos ()
(interactive)
(let ((value (read-string "Value of emaxpos: ")))
(insert "emaxpos = " value))
)
(defun pw-ensemble_energies ()
(interactive)
(let ((value (read-string "Value of ensemble_energies: ")))
(insert "ensemble_energies = " value))
)
(defun pw-eopreg ()
(interactive)
(let ((value (read-string "Value of eopreg: ")))
(insert "eopreg = " value))
)
(defun pw-esm_bc ()
(interactive)
(let ((value (read-string "Value of esm_bc: ")))
(insert "esm_bc = '" value "'"))
(backward-char 1)
)
(defun pw-esm_efield ()
(interactive)
(let ((value (read-string "Value of esm_efield: ")))
(insert "esm_efield = " value))
)
(defun pw-esm_nfit ()
(interactive)
(let ((value (read-string "Value of esm_nfit: ")))
(insert "esm_nfit = " value))
)
(defun pw-esm_w ()
(interactive)
(let ((value (read-string "Value of esm_w: ")))
(insert "esm_w = " value))
)
(defun pw-etot_conv_thr ()
(interactive)
(let ((value (read-string "Value of etot_conv_thr: ")))
(insert "etot_conv_thr = " value))
)
(defun pw-exx_fraction ()
(interactive)
(let ((value (read-string "Value of exx_fraction: ")))
(insert "exx_fraction = " value))
)
(defun pw-exxdiv_treatment ()
(interactive)
(let ((value (read-string "Value of exxdiv_treatment: ")))
(insert "exxdiv_treatment = '" value "'"))
(backward-char 1)
)
(defun pw-fcp_mu ()
(interactive)
(let ((value (read-string "Value of fcp_mu: ")))
(insert "fcp_mu = " value))
)
(defun pw-fixed_magnetization ()
(interactive)
(let ((value (read-string "Value of fixed_magnetization: ")))
(insert "fixed_magnetization = " value))
)
(defun pw-forc_conv_thr ()
(interactive)
(let ((value (read-string "Value of forc_conv_thr: ")))
(insert "forc_conv_thr = " value))
)
(defun pw-force_symmorphic ()
(interactive)
(let ((value (read-string "Value of force_symmorphic: ")))
(insert "force_symmorphic = " value))
)
(defun pw-gate ()
(interactive)
(let ((value (read-string "Value of gate: ")))
(insert "gate = " value))
)
(defun pw-gdir ()
(interactive)
(let ((value (read-string "Value of gdir: ")))
(insert "gdir = " value))
)
(defun pw-hubbard_alpha ()
(interactive)
(let ((value (read-string "Value of Hubbard_alpha: ")))
(insert "Hubbard_alpha = " value))
)
(defun pw-hubbard_beta ()
(interactive)
(let ((value (read-string "Value of Hubbard_beta: ")))
(insert "Hubbard_beta = " value))
)
(defun pw-hubbard_j ()
(interactive)
(let ((value (read-string "Value of Hubbard_J: ")))
(insert "Hubbard_J = " value))
)
(defun pw-hubbard_j0 ()
(interactive)
(let ((value (read-string "Value of Hubbard_J0: ")))
(insert "Hubbard_J0 = " value))
)
(defun pw-hubbard_parameters ()
(interactive)
(let ((value (read-string "Value of Hubbard_parameters: ")))
(insert "Hubbard_parameters = '" value "'"))
(backward-char 1)
)
(defun pw-hubbard_u ()
(interactive)
(let ((value (read-string "Value of Hubbard_U: ")))
(insert "Hubbard_U = " value))
)
(defun pw-hubbard_v ()
(interactive)
(let ((value (read-string "Value of Hubbard_V: ")))
(insert "Hubbard_V = " value))
)
(defun pw-ibrav ()
(interactive)
(let ((value (read-string "Value of ibrav: ")))
(insert "ibrav = " value))
)
(defun pw-input_dft ()
(interactive)
(let ((value (read-string "Value of input_dft: ")))
(insert "input_dft = '" value "'"))
(backward-char 1)
)
(defun pw-ion_dynamics ()
(interactive)
(let ((value (read-string "Value of ion_dynamics: ")))
(insert "ion_dynamics = '" value "'"))
(backward-char 1)
)
(defun pw-ion_positions ()
(interactive)
(let ((value (read-string "Value of ion_positions: ")))
(insert "ion_positions = '" value "'"))
(backward-char 1)
)
(defun pw-ion_temperature ()
(interactive)
(let ((value (read-string "Value of ion_temperature: ")))
(insert "ion_temperature = '" value "'"))
(backward-char 1)
)
(defun pw-ion_velocities ()
(interactive)
(let ((value (read-string "Value of ion_velocities: ")))
(insert "ion_velocities = '" value "'"))
(backward-char 1)
)
(defun pw-iprint ()
(interactive)
(let ((value (read-string "Value of iprint: ")))
(insert "iprint = " value))
)
(defun pw-lambda ()
(interactive)
(let ((value (read-string "Value of lambda: ")))
(insert "lambda = " value))
)
(defun pw-lberry ()
(interactive)
(let ((value (read-string "Value of lberry: ")))
(insert "lberry = " value))
)
(defun pw-lda_plus_u ()
(interactive)
(let ((value (read-string "Value of lda_plus_u: ")))
(insert "lda_plus_u = " value))
)
(defun pw-lda_plus_u_kind ()
(interactive)
(let ((value (read-string "Value of lda_plus_u_kind: ")))
(insert "lda_plus_u_kind = " value))
)
(defun pw-lelfield ()
(interactive)
(let ((value (read-string "Value of lelfield: ")))
(insert "lelfield = " value))
)
(defun pw-lfcpopt ()
(interactive)
(let ((value (read-string "Value of lfcpopt: ")))
(insert "lfcpopt = " value))
)
(defun pw-lforcet ()
(interactive)
(let ((value (read-string "Value of lforcet: ")))
(insert "lforcet = " value))
)
(defun pw-lkpoint_dir ()
(interactive)
(let ((value (read-string "Value of lkpoint_dir: ")))
(insert "lkpoint_dir = " value))
)
(defun pw-localization_thr ()
(interactive)
(let ((value (read-string "Value of localization_thr: ")))
(insert "localization_thr = " value))
)
(defun pw-london ()
(interactive)
(let ((value (read-string "Value of london: ")))
(insert "london = " value))
)
(defun pw-london_c6 ()
(interactive)
(let ((value (read-string "Value of london_c6: ")))
(insert "london_c6 = " value))
)
(defun pw-london_rcut ()
(interactive)
(let ((value (read-string "Value of london_rcut: ")))
(insert "london_rcut = " value))
)
(defun pw-london_rvdw ()
(interactive)
(let ((value (read-string "Value of london_rvdw: ")))
(insert "london_rvdw = " value))
)
(defun pw-london_s6 ()
(interactive)
(let ((value (read-string "Value of london_s6: ")))
(insert "london_s6 = " value))
)
(defun pw-lorbm ()
(interactive)
(let ((value (read-string "Value of lorbm: ")))
(insert "lorbm = " value))
)
(defun pw-lspinorb ()
(interactive)
(let ((value (read-string "Value of lspinorb: ")))
(insert "lspinorb = " value))
)
(defun pw-max_seconds ()
(interactive)
(let ((value (read-string "Value of max_seconds: ")))
(insert "max_seconds = " value))
)
(defun pw-mixing_beta ()
(interactive)
(let ((value (read-string "Value of mixing_beta: ")))
(insert "mixing_beta = " value))
)
(defun pw-mixing_fixed_ns ()
(interactive)
(let ((value (read-string "Value of mixing_fixed_ns: ")))
(insert "mixing_fixed_ns = " value))
)
(defun pw-mixing_mode ()
(interactive)
(let ((value (read-string "Value of mixing_mode: ")))
(insert "mixing_mode = '" value "'"))
(backward-char 1)
)
(defun pw-mixing_ndim ()
(interactive)
(let ((value (read-string "Value of mixing_ndim: ")))
(insert "mixing_ndim = " value))
)
(defun pw-nat ()
(interactive)
(let ((value (read-string "Value of nat: ")))
(insert "nat = " value))
)
(defun pw-nberrycyc ()
(interactive)
(let ((value (read-string "Value of nberrycyc: ")))
(insert "nberrycyc = " value))
)
(defun pw-nbnd ()
(interactive)
(let ((value (read-string "Value of nbnd: ")))
(insert "nbnd = " value))
)
(defun pw-no_t_rev ()
(interactive)
(let ((value (read-string "Value of no_t_rev: ")))
(insert "no_t_rev = " value))
)
(defun pw-noinv ()
(interactive)
(let ((value (read-string "Value of noinv: ")))
(insert "noinv = " value))
)
(defun pw-noncolin ()
(interactive)
(let ((value (read-string "Value of noncolin: ")))
(insert "noncolin = " value))
)
(defun pw-nosym ()
(interactive)
(let ((value (read-string "Value of nosym: ")))
(insert "nosym = " value))
)
(defun pw-nosym_evc ()
(interactive)
(let ((value (read-string "Value of nosym_evc: ")))
(insert "nosym_evc = " value))
)
(defun pw-nppstr ()
(interactive)
(let ((value (read-string "Value of nppstr: ")))
(insert "nppstr = " value))
)
(defun pw-nqx1 ()
(interactive)
(let ((value (read-string "Value of nqx1: ")))
(insert "nqx1 = " value))
)
(defun pw-nqx2 ()
(interactive)
(let ((value (read-string "Value of nqx2: ")))
(insert "nqx2 = " value))
)
(defun pw-nqx3 ()
(interactive)
(let ((value (read-string "Value of nqx3: ")))
(insert "nqx3 = " value))
)
(defun pw-nr1 ()
(interactive)
(let ((value (read-string "Value of nr1: ")))
(insert "nr1 = " value))
)
(defun pw-nr1s ()
(interactive)
(let ((value (read-string "Value of nr1s: ")))
(insert "nr1s = " value))
)
(defun pw-nr2 ()
(interactive)
(let ((value (read-string "Value of nr2: ")))
(insert "nr2 = " value))
)
(defun pw-nr2s ()
(interactive)
(let ((value (read-string "Value of nr2s: ")))
(insert "nr2s = " value))
)
(defun pw-nr3 ()
(interactive)
(let ((value (read-string "Value of nr3: ")))
(insert "nr3 = " value))
)
(defun pw-nr3s ()
(interactive)
(let ((value (read-string "Value of nr3s: ")))
(insert "nr3s = " value))
)
(defun pw-nraise ()
(interactive)
(let ((value (read-string "Value of nraise: ")))
(insert "nraise = " value))
)
(defun pw-nspin ()
(interactive)
(let ((value (read-string "Value of nspin: ")))
(insert "nspin = " value))
)
(defun pw-nstep ()
(interactive)
(let ((value (read-string "Value of nstep: ")))
(insert "nstep = " value))
)
(defun pw-ntyp ()
(interactive)
(let ((value (read-string "Value of ntyp: ")))
(insert "ntyp = " value))
)
(defun pw-occupations ()
(interactive)
(let ((value (read-string "Value of occupations: ")))
(insert "occupations = '" value "'"))
(backward-char 1)
)
(defun pw-one_atom_occupations ()
(interactive)
(let ((value (read-string "Value of one_atom_occupations: ")))
(insert "one_atom_occupations = " value))
)
(defun pw-origin_choice ()
(interactive)
(let ((value (read-string "Value of origin_choice: ")))
(insert "origin_choice = " value))
)
(defun pw-outdir ()
(interactive)
(let ((value (read-directory-name "Value of outdir: ")))
(insert "outdir = '" value "'"))
(backward-char 1)
)
(defun pw-pot_extrapolation ()
(interactive)
(let ((value (read-string "Value of pot_extrapolation: ")))
(insert "pot_extrapolation = '" value "'"))
(backward-char 1)
)
(defun pw-prefix ()
(interactive)
(let ((value (read-string "Value of prefix: ")))
(insert "prefix = '" value "'"))
(backward-char 1)
)
(defun pw-press ()
(interactive)
(let ((value (read-string "Value of press: ")))
(insert "press = " value))
)
(defun pw-press_conv_thr ()
(interactive)
(let ((value (read-string "Value of press_conv_thr: ")))
(insert "press_conv_thr = " value))
)
(defun pw-pseudo_dir ()
(interactive)
(let ((value (read-directory-name "Value of pseudo_dir: ")))
(insert "pseudo_dir = '" value "'"))
(backward-char 1)
)
(defun pw-q2sigma ()
(interactive)
(let ((value (read-string "Value of q2sigma: ")))
(insert "q2sigma = " value))
)
(defun pw-qcutz ()
(interactive)
(let ((value (read-string "Value of qcutz: ")))
(insert "qcutz = " value))
)
(defun pw-real_space ()
(interactive)
(let ((value (read-string "Value of real_space: ")))
(insert "real_space = " value))
)
(defun pw-refold_pos ()
(interactive)
(let ((value (read-string "Value of refold_pos: ")))
(insert "refold_pos = " value))
)
(defun pw-relaxz ()
(interactive)
(let ((value (read-string "Value of relaxz: ")))
(insert "relaxz = " value))
)
(defun pw-remove_rigid_rot ()
(interactive)
(let ((value (read-string "Value of remove_rigid_rot: ")))
(insert "remove_rigid_rot = " value))
)
(defun pw-report ()
(interactive)
(let ((value (read-string "Value of report: ")))
(insert "report = " value))
)
(defun pw-restart_mode ()
(interactive)
(let ((value (read-string "Value of restart_mode: ")))
(insert "restart_mode = '" value "'"))
(backward-char 1)
)
(defun pw-rhombohedral ()
(interactive)
(let ((value (read-string "Value of rhombohedral: ")))
(insert "rhombohedral = " value))
)
(defun pw-scf_must_converge ()
(interactive)
(let ((value (read-string "Value of scf_must_converge: ")))
(insert "scf_must_converge = " value))
)
(defun pw-screening_parameter ()
(interactive)
(let ((value (read-string "Value of screening_parameter: ")))
(insert "screening_parameter = " value))
)
(defun pw-smearing ()
(interactive)
(let ((value (read-string "Value of smearing: ")))
(insert "smearing = '" value "'"))
(backward-char 1)
)
(defun pw-space_group ()
(interactive)
(let ((value (read-string "Value of space_group: ")))
(insert "space_group = " value))
)
(defun pw-starting_charge ()
(interactive)
(let ((value (read-string "Value of starting_charge: ")))
(insert "starting_charge = " value))
)
(defun pw-starting_magnetization ()
(interactive)
(let ((value (read-string "Value of starting_magnetization: ")))
(insert "starting_magnetization = " value))
)
(defun pw-starting_ns_eigenvalue ()
(interactive)
(let ((value (read-string "Value of starting_ns_eigenvalue: ")))
(insert "starting_ns_eigenvalue = " value))
)
(defun pw-starting_spin_angle ()
(interactive)
(let ((value (read-string "Value of starting_spin_angle: ")))
(insert "starting_spin_angle = " value))
)
(defun pw-startingpot ()
(interactive)
(let ((value (read-string "Value of startingpot: ")))
(insert "startingpot = '" value "'"))
(backward-char 1)
)
(defun pw-startingwfc ()
(interactive)
(let ((value (read-string "Value of startingwfc: ")))
(insert "startingwfc = '" value "'"))
(backward-char 1)
)
(defun pw-tefield ()
(interactive)
(let ((value (read-string "Value of tefield: ")))
(insert "tefield = " value))
)
(defun pw-tempw ()
(interactive)
(let ((value (read-string "Value of tempw: ")))
(insert "tempw = " value))
)
(defun pw-title ()
(interactive)
(let ((value (read-string "Value of title: ")))
(insert "title = '" value "'"))
(backward-char 1)
)
(defun pw-tolp ()
(interactive)
(let ((value (read-string "Value of tolp: ")))
(insert "tolp = " value))
)
(defun pw-tot_charge ()
(interactive)
(let ((value (read-string "Value of tot_charge: ")))
(insert "tot_charge = " value))
)
(defun pw-tot_magnetization ()
(interactive)
(let ((value (read-string "Value of tot_magnetization: ")))
(insert "tot_magnetization = " value))
)
(defun pw-tprnfor ()
(interactive)
(let ((value (read-string "Value of tprnfor: ")))
(insert "tprnfor = " value))
)
(defun pw-tqr ()
(interactive)
(let ((value (read-string "Value of tqr: ")))
(insert "tqr = " value))
)
(defun pw-trust_radius_ini ()
(interactive)
(let ((value (read-string "Value of trust_radius_ini: ")))
(insert "trust_radius_ini = " value))
)
(defun pw-trust_radius_max ()
(interactive)
(let ((value (read-string "Value of trust_radius_max: ")))
(insert "trust_radius_max = " value))
)
(defun pw-trust_radius_min ()
(interactive)
(let ((value (read-string "Value of trust_radius_min: ")))
(insert "trust_radius_min = " value))
)
(defun pw-ts_vdw_econv_thr ()
(interactive)
(let ((value (read-string "Value of ts_vdw_econv_thr: ")))
(insert "ts_vdw_econv_thr = " value))
)
(defun pw-ts_vdw_isolated ()
(interactive)
(let ((value (read-string "Value of ts_vdw_isolated: ")))
(insert "ts_vdw_isolated = " value))
)
(defun pw-tstress ()
(interactive)
(let ((value (read-string "Value of tstress: ")))
(insert "tstress = " value))
)
(defun pw-u_projection_type ()
(interactive)
(let ((value (read-string "Value of U_projection_type: ")))
(insert "U_projection_type = '" value "'"))
(backward-char 1)
)
(defun pw-uniqueb ()
(interactive)
(let ((value (read-string "Value of uniqueb: ")))
(insert "uniqueb = " value))
)
(defun pw-upscale ()
(interactive)
(let ((value (read-string "Value of upscale: ")))
(insert "upscale = " value))
)
(defun pw-use_all_frac ()
(interactive)
(let ((value (read-string "Value of use_all_frac: ")))
(insert "use_all_frac = " value))
)
(defun pw-vdw_corr ()
(interactive)
(let ((value (read-string "Value of vdw_corr: ")))
(insert "vdw_corr = '" value "'"))
(backward-char 1)
)
(defun pw-verbosity ()
(interactive)
(let ((value (read-string "Value of verbosity: ")))
(insert "verbosity = '" value "'"))
(backward-char 1)
)
(defun pw-w_1 ()
(interactive)
(let ((value (read-string "Value of w_1: ")))
(insert "w_1 = " value))
)
(defun pw-w_2 ()
(interactive)
(let ((value (read-string "Value of w_2: ")))
(insert "w_2 = " value))
)
(defun pw-wf_collect ()
(interactive)
(let ((value (read-string "Value of wf_collect: ")))
(insert "wf_collect = " value))
)
(defun pw-wfc_extrapolation ()
(interactive)
(let ((value (read-string "Value of wfc_extrapolation: ")))
(insert "wfc_extrapolation = '" value "'"))
(backward-char 1)
)
(defun pw-wfcdir ()
(interactive)
(let ((value (read-directory-name "Value of wfcdir: ")))
(insert "wfcdir = '" value "'"))
(backward-char 1)
)
(defun pw-wmass ()
(interactive)
(let ((value (read-string "Value of wmass: ")))
(insert "wmass = " value))
)
(defun pw-x_gamma_extrapolation ()
(interactive)
(let ((value (read-string "Value of x_gamma_extrapolation: ")))
(insert "x_gamma_extrapolation = " value))
)
(defun pw-xdm ()
(interactive)
(let ((value (read-string "Value of xdm: ")))
(insert "xdm = " value))
)
(defun pw-xdm_a1 ()
(interactive)
(let ((value (read-string "Value of xdm_a1: ")))
(insert "xdm_a1 = " value))
)
(defun pw-xdm_a2 ()
(interactive)
(let ((value (read-string "Value of xdm_a2: ")))
(insert "xdm_a2 = " value))
)
(defun pw-zgate ()
(interactive)
(let ((value (read-string "Value of zgate: ")))
(insert "zgate = " value))
)
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;;
;; pw- cards functions ...
;;
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
(defun pw-ATOMIC_FORCES ()
(interactive)
(insert "ATOMIC_FORCES")
(newline 1)
)
(defun pw-ATOMIC_POSITIONS ()
(interactive)
(let ((flag (read-string "Flags: { alat | bohr | angstrom | crystal | crystal_sg } ")))
(insert "ATOMIC_POSITIONS " flag))
(newline 1)
)
(defun pw-ATOMIC_SPECIES ()
(interactive)
(insert "ATOMIC_SPECIES")
(newline 1)
)
(defun pw-ATOMIC_VELOCITIES ()
(interactive)
(let ((flag (read-string "Flags: { a.u } ")))
(insert "ATOMIC_VELOCITIES " flag))
(newline 1)
)
(defun pw-CELL_PARAMETERS ()
(interactive)
(let ((flag (read-string "Flags: { alat | bohr | angstrom } ")))
(insert "CELL_PARAMETERS " flag))
(newline 1)
)
(defun pw-CONSTRAINTS ()
(interactive)
(insert "CONSTRAINTS")
(newline 1)
)
(defun pw-K_POINTS ()
(interactive)
(let ((flag (read-string "Flags: { tpiba | automatic | crystal | gamma | tpiba_b | crystal_b | tpiba_c | crystal_c } ")))
(insert "K_POINTS " flag))
(newline 1)
)
(defun pw-OCCUPATIONS ()
(interactive)
(insert "OCCUPATIONS")
(newline 1)
)
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;;
;; cppp- namelists functions ...
;;
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
(defun cppp-INPUTPP ()
(interactive)
(insert "&INPUTPP")
(newline 2)
(insert "/")
(forward-line -1)
)
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;;
;; cppp- namelist's variables functions ...
;;
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
(defun cppp-atomic_number ()
(interactive)
(let ((value (read-string "Value of atomic_number: ")))
(insert "atomic_number = " value))
)
(defun cppp-fileout ()
(interactive)
(let ((value (read-file-name "Value of fileout: ")))
(insert "fileout = '" value "'"))
(backward-char 1)
)
(defun cppp-lcharge ()
(interactive)
(let ((value (read-string "Value of lcharge: ")))
(insert "lcharge = " value))
)
(defun cppp-ldynamics ()
(interactive)
(let ((value (read-string "Value of ldynamics: ")))
(insert "ldynamics = " value))
)
(defun cppp-lforces ()
(interactive)
(let ((value (read-string "Value of lforces: ")))
(insert "lforces = " value))
)
(defun cppp-lpdb ()
(interactive)
(let ((value (read-string "Value of lpdb: ")))
(insert "lpdb = " value))
)
(defun cppp-lrotation ()
(interactive)
(let ((value (read-string "Value of lrotation: ")))
(insert "lrotation = " value))
)
(defun cppp-ndr ()
(interactive)
(let ((value (read-string "Value of ndr: ")))
(insert "ndr = " value))
)
(defun cppp-nframes ()
(interactive)
(let ((value (read-string "Value of nframes: ")))
(insert "nframes = " value))
)
(defun cppp-np1 ()
(interactive)
(let ((value (read-string "Value of np1: ")))
(insert "np1 = " value))
)
(defun cppp-np2 ()
(interactive)
(let ((value (read-string "Value of np2: ")))
(insert "np2 = " value))
)
(defun cppp-np3 ()
(interactive)
(let ((value (read-string "Value of np3: ")))
(insert "np3 = " value))
)
(defun cppp-outdir ()
(interactive)
(let ((value (read-directory-name "Value of outdir: ")))
(insert "outdir = '" value "'"))
(backward-char 1)
)
(defun cppp-output ()
(interactive)
(let ((value (read-string "Value of output: ")))
(insert "output = '" value "'"))
(backward-char 1)
)
(defun cppp-prefix ()
(interactive)
(let ((value (read-string "Value of prefix: ")))
(insert "prefix = '" value "'"))
(backward-char 1)
)
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;;
;; cp- namelists functions ...
;;
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
(defun cp-CELL ()
(interactive)
(insert "&CELL")
(newline 2)
(insert "/")
(forward-line -1)
)
(defun cp-CONTROL ()
(interactive)
(insert "&CONTROL")
(newline 2)
(insert "/")
(forward-line -1)
)
(defun cp-ELECTRONS ()
(interactive)
(insert "&ELECTRONS")
(newline 2)
(insert "/")
(forward-line -1)
)
(defun cp-IONS ()
(interactive)
(insert "&IONS")
(newline 2)
(insert "/")
(forward-line -1)
)
(defun cp-PRESS_AI ()
(interactive)
(insert "&PRESS_AI")
(newline 2)
(insert "/")
(forward-line -1)
)
(defun cp-SYSTEM ()
(interactive)
(insert "&SYSTEM")
(newline 2)
(insert "/")
(forward-line -1)
)
(defun cp-WANNIER ()
(interactive)
(insert "&WANNIER")
(newline 2)
(insert "/")
(forward-line -1)
)
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;;
;; cp- namelist's variables functions ...
;;
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
(defun cp-a ()
(interactive)
(let ((value (read-string "Value of A: ")))
(insert "A = " value))
)
(defun cp-abisur ()
(interactive)
(let ((value (read-string "Value of abisur: ")))
(insert "abisur = " value))
)
(defun cp-abivol ()
(interactive)
(let ((value (read-string "Value of abivol: ")))
(insert "abivol = " value))
)
(defun cp-adapt ()
(interactive)
(let ((value (read-string "Value of adapt: ")))
(insert "adapt = " value))
)
(defun cp-ampre ()
(interactive)
(let ((value (read-string "Value of ampre: ")))
(insert "ampre = " value))
)
(defun cp-amprp ()
(interactive)
(let ((value (read-string "Value of amprp: ")))
(insert "amprp = " value))
)
(defun cp-assume_isolated ()
(interactive)
(let ((value (read-string "Value of assume_isolated: ")))
(insert "assume_isolated = '" value "'"))
(backward-char 1)
)
(defun cp-b ()
(interactive)
(let ((value (read-string "Value of B: ")))
(insert "B = " value))
)
(defun cp-c ()
(interactive)
(let ((value (read-string "Value of C: ")))
(insert "C = " value))
)
(defun cp-calculation ()
(interactive)
(let ((value (read-string "Value of calculation: ")))
(insert "calculation = '" value "'"))
(backward-char 1)
)
(defun cp-calwf ()
(interactive)
(let ((value (read-string "Value of calwf: ")))
(insert "calwf = " value))
)
(defun cp-cell_damping ()
(interactive)
(let ((value (read-string "Value of cell_damping: ")))
(insert "cell_damping = " value))
)
(defun cp-cell_dofree ()
(interactive)
(let ((value (read-string "Value of cell_dofree: ")))
(insert "cell_dofree = '" value "'"))
(backward-char 1)
)
(defun cp-cell_dynamics ()
(interactive)
(let ((value (read-string "Value of cell_dynamics: ")))
(insert "cell_dynamics = '" value "'"))
(backward-char 1)
)
(defun cp-cell_factor ()
(interactive)
(let ((value (read-string "Value of cell_factor: ")))
(insert "cell_factor = " value))
)
(defun cp-cell_parameters ()
(interactive)
(let ((value (read-string "Value of cell_parameters: ")))
(insert "cell_parameters = '" value "'"))
(backward-char 1)
)
(defun cp-cell_temperature ()
(interactive)
(let ((value (read-string "Value of cell_temperature: ")))
(insert "cell_temperature = '" value "'"))
(backward-char 1)
)
(defun cp-cell_velocities ()
(interactive)
(let ((value (read-string "Value of cell_velocities: ")))
(insert "cell_velocities = '" value "'"))
(backward-char 1)
)
(defun cp-celldm ()
(interactive)
(let ((value (read-string "Value of celldm: ")))
(insert "celldm = " value))
)
(defun cp-conv_thr ()
(interactive)
(let ((value (read-string "Value of conv_thr: ")))
(insert "conv_thr = " value))
)
(defun cp-cosab ()
(interactive)
(let ((value (read-string "Value of cosAB: ")))
(insert "cosAB = " value))
)
(defun cp-cosac ()
(interactive)
(let ((value (read-string "Value of cosAC: ")))
(insert "cosAC = " value))
)
(defun cp-cosbc ()
(interactive)
(let ((value (read-string "Value of cosBC: ")))
(insert "cosBC = " value))
)
(defun cp-degauss ()
(interactive)
(let ((value (read-string "Value of degauss: ")))
(insert "degauss = " value))
)
(defun cp-disk_io ()
(interactive)
(let ((value (read-string "Value of disk_io: ")))
(insert "disk_io = '" value "'"))
(backward-char 1)
)
(defun cp-dt ()
(interactive)
(let ((value (read-string "Value of dt: ")))
(insert "dt = " value))
)
(defun cp-dthr ()
(interactive)
(let ((value (read-string "Value of dthr: ")))
(insert "dthr = " value))
)
(defun cp-ecfixed ()
(interactive)
(let ((value (read-string "Value of ecfixed: ")))
(insert "ecfixed = " value))
)
(defun cp-ecutrho ()
(interactive)
(let ((value (read-string "Value of ecutrho: ")))
(insert "ecutrho = " value))
)
(defun cp-ecutwfc ()
(interactive)
(let ((value (read-string "Value of ecutwfc: ")))
(insert "ecutwfc = " value))
)
(defun cp-efield ()
(interactive)
(let ((value (read-string "Value of efield: ")))
(insert "efield = " value))
)
(defun cp-efx0 ()
(interactive)
(let ((value (read-string "Value of efx0: ")))
(insert "efx0 = " value))
)
(defun cp-efx1 ()
(interactive)
(let ((value (read-string "Value of efx1: ")))
(insert "efx1 = " value))
)
(defun cp-efy0 ()
(interactive)
(let ((value (read-string "Value of efy0: ")))
(insert "efy0 = " value))
)
(defun cp-efy1 ()
(interactive)
(let ((value (read-string "Value of efy1: ")))
(insert "efy1 = " value))
)
(defun cp-efz0 ()
(interactive)
(let ((value (read-string "Value of efz0: ")))
(insert "efz0 = " value))
)
(defun cp-efz1 ()
(interactive)
(let ((value (read-string "Value of efz1: ")))
(insert "efz1 = " value))
)
(defun cp-ekin_conv_thr ()
(interactive)
(let ((value (read-string "Value of ekin_conv_thr: ")))
(insert "ekin_conv_thr = " value))
)
(defun cp-ekincw ()
(interactive)
(let ((value (read-string "Value of ekincw: ")))
(insert "ekincw = " value))
)
(defun cp-electron_damping ()
(interactive)
(let ((value (read-string "Value of electron_damping: ")))
(insert "electron_damping = " value))
)
(defun cp-electron_dynamics ()
(interactive)
(let ((value (read-string "Value of electron_dynamics: ")))
(insert "electron_dynamics = '" value "'"))
(backward-char 1)
)
(defun cp-electron_maxstep ()
(interactive)
(let ((value (read-string "Value of electron_maxstep: ")))
(insert "electron_maxstep = " value))
)
(defun cp-electron_temperature ()
(interactive)
(let ((value (read-string "Value of electron_temperature: ")))
(insert "electron_temperature = '" value "'"))
(backward-char 1)
)
(defun cp-electron_velocities ()
(interactive)
(let ((value (read-string "Value of electron_velocities: ")))
(insert "electron_velocities = '" value "'"))
(backward-char 1)
)
(defun cp-emass ()
(interactive)
(let ((value (read-string "Value of emass: ")))
(insert "emass = " value))
)
(defun cp-emass_cutoff ()
(interactive)
(let ((value (read-string "Value of emass_cutoff: ")))
(insert "emass_cutoff = " value))
)
(defun cp-epol ()
(interactive)
(let ((value (read-string "Value of epol: ")))
(insert "epol = " value))
)
(defun cp-etot_conv_thr ()
(interactive)
(let ((value (read-string "Value of etot_conv_thr: ")))
(insert "etot_conv_thr = " value))
)
(defun cp-exx_dis_cutoff ()
(interactive)
(let ((value (read-string "Value of exx_dis_cutoff: ")))
(insert "exx_dis_cutoff = " value))
)
(defun cp-exx_fraction ()
(interactive)
(let ((value (read-string "Value of exx_fraction: ")))
(insert "exx_fraction = " value))
)
(defun cp-exx_me_rcut_pair ()
(interactive)
(let ((value (read-string "Value of exx_me_rcut_pair: ")))
(insert "exx_me_rcut_pair = " value))
)
(defun cp-exx_me_rcut_self ()
(interactive)
(let ((value (read-string "Value of exx_me_rcut_self: ")))
(insert "exx_me_rcut_self = " value))
)
(defun cp-exx_neigh ()
(interactive)
(let ((value (read-string "Value of exx_neigh: ")))
(insert "exx_neigh = " value))
)
(defun cp-exx_poisson_eps ()
(interactive)
(let ((value (read-string "Value of exx_poisson_eps: ")))
(insert "exx_poisson_eps = " value))
)
(defun cp-exx_ps_rcut_pair ()
(interactive)
(let ((value (read-string "Value of exx_ps_rcut_pair: ")))
(insert "exx_ps_rcut_pair = " value))
)
(defun cp-exx_ps_rcut_self ()
(interactive)
(let ((value (read-string "Value of exx_ps_rcut_self: ")))
(insert "exx_ps_rcut_self = " value))
)
(defun cp-fnhscl ()
(interactive)
(let ((value (read-string "Value of fnhscl: ")))
(insert "fnhscl = " value))
)
(defun cp-fnosee ()
(interactive)
(let ((value (read-string "Value of fnosee: ")))
(insert "fnosee = " value))
)
(defun cp-fnoseh ()
(interactive)
(let ((value (read-string "Value of fnoseh: ")))
(insert "fnoseh = " value))
)
(defun cp-fnosep ()
(interactive)
(let ((value (read-string "Value of fnosep: ")))
(insert "fnosep = " value))
)
(defun cp-forc_conv_thr ()
(interactive)
(let ((value (read-string "Value of forc_conv_thr: ")))
(insert "forc_conv_thr = " value))
)
(defun cp-grease ()
(interactive)
(let ((value (read-string "Value of grease: ")))
(insert "grease = " value))
)
(defun cp-greash ()
(interactive)
(let ((value (read-string "Value of greash: ")))
(insert "greash = " value))
)
(defun cp-greasp ()
(interactive)
(let ((value (read-string "Value of greasp: ")))
(insert "greasp = " value))
)
(defun cp-hubbard_u ()
(interactive)
(let ((value (read-string "Value of Hubbard_U: ")))
(insert "Hubbard_U = " value))
)
(defun cp-ibrav ()
(interactive)
(let ((value (read-string "Value of ibrav: ")))
(insert "ibrav = " value))
)
(defun cp-iesr ()
(interactive)
(let ((value (read-string "Value of iesr: ")))
(insert "iesr = " value))
)
(defun cp-input_dft ()
(interactive)
(let ((value (read-string "Value of input_dft: ")))
(insert "input_dft = '" value "'"))
(backward-char 1)
)
(defun cp-ion_damping ()
(interactive)
(let ((value (read-string "Value of ion_damping: ")))
(insert "ion_damping = " value))
)
(defun cp-ion_dynamics ()
(interactive)
(let ((value (read-string "Value of ion_dynamics: ")))
(insert "ion_dynamics = '" value "'"))
(backward-char 1)
)
(defun cp-ion_nstepe ()
(interactive)
(let ((value (read-string "Value of ion_nstepe: ")))
(insert "ion_nstepe = " value))
)
(defun cp-ion_positions ()
(interactive)
(let ((value (read-string "Value of ion_positions: ")))
(insert "ion_positions = '" value "'"))
(backward-char 1)
)
(defun cp-ion_radius ()
(interactive)
(let ((value (read-string "Value of ion_radius: ")))
(insert "ion_radius = " value))
)
(defun cp-ion_temperature ()
(interactive)
(let ((value (read-string "Value of ion_temperature: ")))
(insert "ion_temperature = '" value "'"))
(backward-char 1)
)
(defun cp-ion_velocities ()
(interactive)
(let ((value (read-string "Value of ion_velocities: ")))
(insert "ion_velocities = '" value "'"))
(backward-char 1)
)
(defun cp-iprint ()
(interactive)
(let ((value (read-string "Value of iprint: ")))
(insert "iprint = " value))
)
(defun cp-isave ()
(interactive)
(let ((value (read-string "Value of isave: ")))
(insert "isave = " value))
)
(defun cp-lambda_cold ()
(interactive)
(let ((value (read-string "Value of lambda_cold: ")))
(insert "lambda_cold = " value))
)
(defun cp-lda_plus_u ()
(interactive)
(let ((value (read-string "Value of lda_plus_u: ")))
(insert "lda_plus_u = " value))
)
(defun cp-london_rcut ()
(interactive)
(let ((value (read-string "Value of london_rcut: ")))
(insert "london_rcut = " value))
)
(defun cp-london_s6 ()
(interactive)
(let ((value (read-string "Value of london_s6: ")))
(insert "london_s6 = " value))
)
(defun cp-max_seconds ()
(interactive)
(let ((value (read-string "Value of max_seconds: ")))
(insert "max_seconds = " value))
)
(defun cp-maxiter ()
(interactive)
(let ((value (read-string "Value of maxiter: ")))
(insert "maxiter = " value))
)
(defun cp-maxwfdt ()
(interactive)
(let ((value (read-string "Value of maxwfdt: ")))
(insert "maxwfdt = " value))
)
(defun cp-memory ()
(interactive)
(let ((value (read-string "Value of memory: ")))
(insert "memory = '" value "'"))
(backward-char 1)
)
(defun cp-n_inner ()
(interactive)
(let ((value (read-string "Value of n_inner: ")))
(insert "n_inner = " value))
)
(defun cp-nat ()
(interactive)
(let ((value (read-string "Value of nat: ")))
(insert "nat = " value))
)
(defun cp-nbnd ()
(interactive)
(let ((value (read-string "Value of nbnd: ")))
(insert "nbnd = " value))
)
(defun cp-ndega ()
(interactive)
(let ((value (read-string "Value of ndega: ")))
(insert "ndega = " value))
)
(defun cp-ndr ()
(interactive)
(let ((value (read-string "Value of ndr: ")))
(insert "ndr = " value))
)
(defun cp-ndw ()
(interactive)
(let ((value (read-string "Value of ndw: ")))
(insert "ndw = " value))
)
(defun cp-nhgrp ()
(interactive)
(let ((value (read-string "Value of nhgrp: ")))
(insert "nhgrp = " value))
)
(defun cp-nhpcl ()
(interactive)
(let ((value (read-string "Value of nhpcl: ")))
(insert "nhpcl = " value))
)
(defun cp-nhptyp ()
(interactive)
(let ((value (read-string "Value of nhptyp: ")))
(insert "nhptyp = " value))
)
(defun cp-ninter_cold_restart ()
(interactive)
(let ((value (read-string "Value of ninter_cold_restart: ")))
(insert "ninter_cold_restart = " value))
)
(defun cp-nit ()
(interactive)
(let ((value (read-string "Value of nit: ")))
(insert "nit = " value))
)
(defun cp-niter_cg_restart ()
(interactive)
(let ((value (read-string "Value of niter_cg_restart: ")))
(insert "niter_cg_restart = " value))
)
(defun cp-nr1 ()
(interactive)
(let ((value (read-string "Value of nr1: ")))
(insert "nr1 = " value))
)
(defun cp-nr1b ()
(interactive)
(let ((value (read-string "Value of nr1b: ")))
(insert "nr1b = " value))
)
(defun cp-nr1s ()
(interactive)
(let ((value (read-string "Value of nr1s: ")))
(insert "nr1s = " value))
)
(defun cp-nr2 ()
(interactive)
(let ((value (read-string "Value of nr2: ")))
(insert "nr2 = " value))
)
(defun cp-nr2b ()
(interactive)
(let ((value (read-string "Value of nr2b: ")))
(insert "nr2b = " value))
)
(defun cp-nr2s ()
(interactive)
(let ((value (read-string "Value of nr2s: ")))
(insert "nr2s = " value))
)
(defun cp-nr3 ()
(interactive)
(let ((value (read-string "Value of nr3: ")))
(insert "nr3 = " value))
)
(defun cp-nr3b ()
(interactive)
(let ((value (read-string "Value of nr3b: ")))
(insert "nr3b = " value))
)
(defun cp-nr3s ()
(interactive)
(let ((value (read-string "Value of nr3s: ")))
(insert "nr3s = " value))
)
(defun cp-nsd ()
(interactive)
(let ((value (read-string "Value of nsd: ")))
(insert "nsd = " value))
)
(defun cp-nspin ()
(interactive)
(let ((value (read-string "Value of nspin: ")))
(insert "nspin = " value))
)
(defun cp-nstep ()
(interactive)
(let ((value (read-string "Value of nstep: ")))
(insert "nstep = " value))
)
(defun cp-nsteps ()
(interactive)
(let ((value (read-string "Value of nsteps: ")))
(insert "nsteps = " value))
)
(defun cp-ntyp ()
(interactive)
(let ((value (read-string "Value of ntyp: ")))
(insert "ntyp = " value))
)
(defun cp-nwf ()
(interactive)
(let ((value (read-string "Value of nwf: ")))
(insert "nwf = " value))
)
(defun cp-occupations ()
(interactive)
(let ((value (read-string "Value of occupations: ")))
(insert "occupations = '" value "'"))
(backward-char 1)
)
(defun cp-ortho_eps ()
(interactive)
(let ((value (read-string "Value of ortho_eps: ")))
(insert "ortho_eps = " value))
)
(defun cp-ortho_max ()
(interactive)
(let ((value (read-string "Value of ortho_max: ")))
(insert "ortho_max = " value))
)
(defun cp-ortho_para ()
(interactive)
(let ((value (read-string "Value of ortho_para: ")))
(insert "ortho_para = " value))
)
(defun cp-orthogonalization ()
(interactive)
(let ((value (read-string "Value of orthogonalization: ")))
(insert "orthogonalization = '" value "'"))
(backward-char 1)
)
(defun cp-outdir ()
(interactive)
(let ((value (read-directory-name "Value of outdir: ")))
(insert "outdir = '" value "'"))
(backward-char 1)
)
(defun cp-p_ext ()
(interactive)
(let ((value (read-string "Value of P_ext: ")))
(insert "P_ext = " value))
)
(defun cp-p_fin ()
(interactive)
(let ((value (read-string "Value of P_fin: ")))
(insert "P_fin = " value))
)
(defun cp-p_in ()
(interactive)
(let ((value (read-string "Value of P_in: ")))
(insert "P_in = " value))
)
(defun cp-passop ()
(interactive)
(let ((value (read-string "Value of passop: ")))
(insert "passop = " value))
)
(defun cp-prefix ()
(interactive)
(let ((value (read-string "Value of prefix: ")))
(insert "prefix = '" value "'"))
(backward-char 1)
)
(defun cp-press ()
(interactive)
(let ((value (read-string "Value of press: ")))
(insert "press = " value))
)
(defun cp-pseudo_dir ()
(interactive)
(let ((value (read-directory-name "Value of pseudo_dir: ")))
(insert "pseudo_dir = '" value "'"))
(backward-char 1)
)
(defun cp-pvar ()
(interactive)
(let ((value (read-string "Value of pvar: ")))
(insert "pvar = " value))
)
(defun cp-q2sigma ()
(interactive)
(let ((value (read-string "Value of q2sigma: ")))
(insert "q2sigma = " value))
)
(defun cp-qcutz ()
(interactive)
(let ((value (read-string "Value of qcutz: ")))
(insert "qcutz = " value))
)
(defun cp-remove_rigid_rot ()
(interactive)
(let ((value (read-string "Value of remove_rigid_rot: ")))
(insert "remove_rigid_rot = " value))
)
(defun cp-restart_mode ()
(interactive)
(let ((value (read-string "Value of restart_mode: ")))
(insert "restart_mode = '" value "'"))
(backward-char 1)
)
(defun cp-rho_thr ()
(interactive)
(let ((value (read-string "Value of rho_thr: ")))
(insert "rho_thr = " value))
)
(defun cp-saverho ()
(interactive)
(let ((value (read-string "Value of saverho: ")))
(insert "saverho = " value))
)
(defun cp-smearing ()
(interactive)
(let ((value (read-string "Value of smearing: ")))
(insert "smearing = '" value "'"))
(backward-char 1)
)
(defun cp-startingwfc ()
(interactive)
(let ((value (read-string "Value of startingwfc: ")))
(insert "startingwfc = '" value "'"))
(backward-char 1)
)
(defun cp-surf_t ()
(interactive)
(let ((value (read-string "Value of Surf_t: ")))
(insert "Surf_t = " value))
)
(defun cp-sw_len ()
(interactive)
(let ((value (read-string "Value of sw_len: ")))
(insert "sw_len = " value))
)
(defun cp-tabps ()
(interactive)
(let ((value (read-string "Value of tabps: ")))
(insert "tabps = " value))
)
(defun cp-tcg ()
(interactive)
(let ((value (read-string "Value of tcg: ")))
(insert "tcg = " value))
)
(defun cp-tefield ()
(interactive)
(let ((value (read-string "Value of tefield: ")))
(insert "tefield = " value))
)
(defun cp-temph ()
(interactive)
(let ((value (read-string "Value of temph: ")))
(insert "temph = " value))
)
(defun cp-tempw ()
(interactive)
(let ((value (read-string "Value of tempw: ")))
(insert "tempw = " value))
)
(defun cp-title ()
(interactive)
(let ((value (read-string "Value of title: ")))
(insert "title = '" value "'"))
(backward-char 1)
)
(defun cp-tolp ()
(interactive)
(let ((value (read-string "Value of tolp: ")))
(insert "tolp = " value))
)
(defun cp-tolw ()
(interactive)
(let ((value (read-string "Value of tolw: ")))
(insert "tolw = " value))
)
(defun cp-tot_charge ()
(interactive)
(let ((value (read-string "Value of tot_charge: ")))
(insert "tot_charge = " value))
)
(defun cp-tot_magnetization ()
(interactive)
(let ((value (read-string "Value of tot_magnetization: ")))
(insert "tot_magnetization = " value))
)
(defun cp-tprnfor ()
(interactive)
(let ((value (read-string "Value of tprnfor: ")))
(insert "tprnfor = " value))
)
(defun cp-tranp ()
(interactive)
(let ((value (read-string "Value of tranp: ")))
(insert "tranp = " value))
)
(defun cp-ts_vdw ()
(interactive)
(let ((value (read-string "Value of ts_vdw: ")))
(insert "ts_vdw = " value))
)
(defun cp-ts_vdw_econv_thr ()
(interactive)
(let ((value (read-string "Value of ts_vdw_econv_thr: ")))
(insert "ts_vdw_econv_thr = " value))
)
(defun cp-ts_vdw_isolated ()
(interactive)
(let ((value (read-string "Value of ts_vdw_isolated: ")))
(insert "ts_vdw_isolated = " value))
)
(defun cp-tstress ()
(interactive)
(let ((value (read-string "Value of tstress: ")))
(insert "tstress = " value))
)
(defun cp-vdw_corr ()
(interactive)
(let ((value (read-string "Value of vdw_corr: ")))
(insert "vdw_corr = '" value "'"))
(backward-char 1)
)
(defun cp-verbosity ()
(interactive)
(let ((value (read-string "Value of verbosity: ")))
(insert "verbosity = '" value "'"))
(backward-char 1)
)
(defun cp-wf_efield ()
(interactive)
(let ((value (read-string "Value of wf_efield: ")))
(insert "wf_efield = " value))
)
(defun cp-wf_friction ()
(interactive)
(let ((value (read-string "Value of wf_friction: ")))
(insert "wf_friction = " value))
)
(defun cp-wf_q ()
(interactive)
(let ((value (read-string "Value of wf_q: ")))
(insert "wf_q = " value))
)
(defun cp-wf_switch ()
(interactive)
(let ((value (read-string "Value of wf_switch: ")))
(insert "wf_switch = " value))
)
(defun cp-wfdt ()
(interactive)
(let ((value (read-string "Value of wfdt: ")))
(insert "wfdt = " value))
)
(defun cp-wffort ()
(interactive)
(let ((value (read-string "Value of wffort: ")))
(insert "wffort = " value))
)
(defun cp-wfsd ()
(interactive)
(let ((value (read-string "Value of wfsd: ")))
(insert "wfsd = " value))
)
(defun cp-wmass ()
(interactive)
(let ((value (read-string "Value of wmass: ")))
(insert "wmass = " value))
)
(defun cp-writev ()
(interactive)
(let ((value (read-string "Value of writev: ")))
(insert "writev = " value))
)
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;;
;; cp- cards functions ...
;;
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
(defun cp-ATOMIC_FORCES ()
(interactive)
(insert "ATOMIC_FORCES")
(newline 1)
)
(defun cp-ATOMIC_POSITIONS ()
(interactive)
(let ((flag (read-string "Flags: { alat | bohr | angstrom | crystal } ")))
(insert "ATOMIC_POSITIONS " flag))
(newline 1)
)
(defun cp-ATOMIC_SPECIES ()
(interactive)
(insert "ATOMIC_SPECIES")
(newline 1)
)
(defun cp-ATOMIC_VELOCITIES ()
(interactive)
(let ((flag (read-string "Flags: { a.u } ")))
(insert "ATOMIC_VELOCITIES " flag))
(newline 1)
)
(defun cp-AUTOPILOT ()
(interactive)
(insert "AUTOPILOT")
(newline 1)
)
(defun cp-CELL_PARAMETERS ()
(interactive)
(let ((flag (read-string "Flags: { bohr | angstrom | alat } ")))
(insert "CELL_PARAMETERS " flag))
(newline 1)
)
(defun cp-CONSTRAINTS ()
(interactive)
(insert "CONSTRAINTS")
(newline 1)
)
(defun cp-OCCUPATIONS ()
(interactive)
(insert "OCCUPATIONS")
(newline 1)
)
(defun cp-PLOT_WANNIER ()
(interactive)
(insert "PLOT_WANNIER")
(newline 1)
)
(defun cp-REF_CELL_PARAMETERS ()
(interactive)
(let ((flag (read-string "Flags: { bohr | angstrom } ")))
(insert "REF_CELL_PARAMETERS " flag))
(newline 1)
)
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;;
;; ppacf- namelists functions ...
;;
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
(defun ppacf-PPACF ()
(interactive)
(insert "&PPACF")
(newline 2)
(insert "/")
(forward-line -1)
)
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;;
;; ppacf- namelist's variables functions ...
;;
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
(defun ppacf-code_num ()
(interactive)
(let ((value (read-string "Value of code_num: ")))
(insert "code_num = " value))
)
(defun ppacf-lfock ()
(interactive)
(let ((value (read-string "Value of lfock: ")))
(insert "lfock = " value))
)
(defun ppacf-lplot ()
(interactive)
(let ((value (read-string "Value of lplot: ")))
(insert "lplot = " value))
)
(defun ppacf-ltks ()
(interactive)
(let ((value (read-string "Value of ltks: ")))
(insert "ltks = " value))
)
(defun ppacf-n_lambda ()
(interactive)
(let ((value (read-string "Value of n_lambda: ")))
(insert "n_lambda = " value))
)
(defun ppacf-outdir ()
(interactive)
(let ((value (read-directory-name "Value of outdir: ")))
(insert "outdir = '" value "'"))
(backward-char 1)
)
(defun ppacf-prefix ()
(interactive)
(let ((value (read-string "Value of prefix: ")))
(insert "prefix = '" value "'"))
(backward-char 1)
)
(defun ppacf-pseudo_dir ()
(interactive)
(let ((value (read-directory-name "Value of pseudo_dir: ")))
(insert "pseudo_dir = '" value "'"))
(backward-char 1)
)
(defun ppacf-use_ace ()
(interactive)
(let ((value (read-string "Value of use_ace: ")))
(insert "use_ace = " value))
)
(defun ppacf-vdw_table_name ()
(interactive)
(let ((value (read-string "Value of vdw_table_name: ")))
(insert "vdw_table_name = '" value "'"))
(backward-char 1)
)
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;;
;; importexport_binary- namelists functions ...
;;
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
(defun importexport_binary-INPUTPP ()
(interactive)
(insert "&INPUTPP")
(newline 2)
(insert "/")
(forward-line -1)
)
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;;
;; importexport_binary- namelist's variables functions ...
;;
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
(defun importexport_binary-direction ()
(interactive)
(let ((value (read-string "Value of direction: ")))
(insert "direction = '" value "'"))
(backward-char 1)
)
(defun importexport_binary-newoutdir ()
(interactive)
(let ((value (read-directory-name "Value of newoutdir: ")))
(insert "newoutdir = '" value "'"))
(backward-char 1)
)
(defun importexport_binary-outdir ()
(interactive)
(let ((value (read-directory-name "Value of outdir: ")))
(insert "outdir = '" value "'"))
(backward-char 1)
)
(defun importexport_binary-prefix ()
(interactive)
(let ((value (read-string "Value of prefix: ")))
(insert "prefix = '" value "'"))
(backward-char 1)
)
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;;
;; projwfc- namelists functions ...
;;
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
(defun projwfc-PROJWFC ()
(interactive)
(insert "&PROJWFC")
(newline 2)
(insert "/")
(forward-line -1)
)
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;;
;; projwfc- namelist's variables functions ...
;;
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
(defun projwfc-degauss ()
(interactive)
(let ((value (read-string "Value of degauss: ")))
(insert "degauss = " value))
)
(defun projwfc-deltae ()
(interactive)
(let ((value (read-string "Value of DeltaE: ")))
(insert "DeltaE = " value))
)
(defun projwfc-emax ()
(interactive)
(let ((value (read-string "Value of Emax: ")))
(insert "Emax = " value))
)
(defun projwfc-emin ()
(interactive)
(let ((value (read-string "Value of Emin: ")))
(insert "Emin = " value))
)
(defun projwfc-filpdos ()
(interactive)
(let ((value (read-string "Value of filpdos: ")))
(insert "filpdos = '" value "'"))
(backward-char 1)
)
(defun projwfc-filproj ()
(interactive)
(let ((value (read-string "Value of filproj: ")))
(insert "filproj = '" value "'"))
(backward-char 1)
)
(defun projwfc-irmax ()
(interactive)
(let ((value (read-string "Value of irmax: ")))
(insert "irmax = " value))
)
(defun projwfc-irmin ()
(interactive)
(let ((value (read-string "Value of irmin: ")))
(insert "irmin = " value))
)
(defun projwfc-kresolveddos ()
(interactive)
(let ((value (read-string "Value of kresolveddos: ")))
(insert "kresolveddos = " value))
)
(defun projwfc-lbinary_data ()
(interactive)
(let ((value (read-string "Value of lbinary_data: ")))
(insert "lbinary_data = " value))
)
(defun projwfc-lsym ()
(interactive)
(let ((value (read-string "Value of lsym: ")))
(insert "lsym = " value))
)
(defun projwfc-lwrite_overlaps ()
(interactive)
(let ((value (read-string "Value of lwrite_overlaps: ")))
(insert "lwrite_overlaps = " value))
)
(defun projwfc-n_proj_boxes ()
(interactive)
(let ((value (read-string "Value of n_proj_boxes: ")))
(insert "n_proj_boxes = " value))
)
(defun projwfc-ngauss ()
(interactive)
(let ((value (read-string "Value of ngauss: ")))
(insert "ngauss = " value))
)
(defun projwfc-outdir ()
(interactive)
(let ((value (read-directory-name "Value of outdir: ")))
(insert "outdir = '" value "'"))
(backward-char 1)
)
(defun projwfc-pawproj ()
(interactive)
(let ((value (read-string "Value of pawproj: ")))
(insert "pawproj = " value))
)
(defun projwfc-plotboxes ()
(interactive)
(let ((value (read-string "Value of plotboxes: ")))
(insert "plotboxes = " value))
)
(defun projwfc-prefix ()
(interactive)
(let ((value (read-string "Value of prefix: ")))
(insert "prefix = '" value "'"))
(backward-char 1)
)
(defun projwfc-tdosinboxes ()
(interactive)
(let ((value (read-string "Value of tdosinboxes: ")))
(insert "tdosinboxes = " value))
)
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;;
;; dos- namelists functions ...
;;
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
(defun dos-DOS ()
(interactive)
(insert "&DOS")
(newline 2)
(insert "/")
(forward-line -1)
)
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;;
;; dos- namelist's variables functions ...
;;
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
(defun dos-bz_sum ()
(interactive)
(let ((value (read-string "Value of bz_sum: ")))
(insert "bz_sum = '" value "'"))
(backward-char 1)
)
(defun dos-degauss ()
(interactive)
(let ((value (read-string "Value of degauss: ")))
(insert "degauss = " value))
)
(defun dos-deltae ()
(interactive)
(let ((value (read-string "Value of DeltaE: ")))
(insert "DeltaE = " value))
)
(defun dos-emax ()
(interactive)
(let ((value (read-string "Value of Emax: ")))
(insert "Emax = " value))
)
(defun dos-emin ()
(interactive)
(let ((value (read-string "Value of Emin: ")))
(insert "Emin = " value))
)
(defun dos-fildos ()
(interactive)
(let ((value (read-string "Value of fildos: ")))
(insert "fildos = '" value "'"))
(backward-char 1)
)
(defun dos-ngauss ()
(interactive)
(let ((value (read-string "Value of ngauss: ")))
(insert "ngauss = " value))
)
(defun dos-outdir ()
(interactive)
(let ((value (read-directory-name "Value of outdir: ")))
(insert "outdir = '" value "'"))
(backward-char 1)
)
(defun dos-prefix ()
(interactive)
(let ((value (read-string "Value of prefix: ")))
(insert "prefix = '" value "'"))
(backward-char 1)
)
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;;
;; bands- namelists functions ...
;;
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
(defun bands-BANDS ()
(interactive)
(insert "&BANDS")
(newline 2)
(insert "/")
(forward-line -1)
)
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;;
;; bands- namelist's variables functions ...
;;
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
(defun bands-filband ()
(interactive)
(let ((value (read-string "Value of filband: ")))
(insert "filband = '" value "'"))
(backward-char 1)
)
(defun bands-filp ()
(interactive)
(let ((value (read-string "Value of filp: ")))
(insert "filp = '" value "'"))
(backward-char 1)
)
(defun bands-firstk ()
(interactive)
(let ((value (read-string "Value of firstk: ")))
(insert "firstk = " value))
)
(defun bands-lastk ()
(interactive)
(let ((value (read-string "Value of lastk: ")))
(insert "lastk = " value))
)
(defun bands-lp ()
(interactive)
(let ((value (read-string "Value of lp: ")))
(insert "lp = " value))
)
(defun bands-lsigma ()
(interactive)
(let ((value (read-string "Value of lsigma: ")))
(insert "lsigma = " value))
)
(defun bands-lsym ()
(interactive)
(let ((value (read-string "Value of lsym: ")))
(insert "lsym = " value))
)
(defun bands-no_overlap ()
(interactive)
(let ((value (read-string "Value of no_overlap: ")))
(insert "no_overlap = " value))
)
(defun bands-outdir ()
(interactive)
(let ((value (read-directory-name "Value of outdir: ")))
(insert "outdir = '" value "'"))
(backward-char 1)
)
(defun bands-plot_2d ()
(interactive)
(let ((value (read-string "Value of plot_2d: ")))
(insert "plot_2d = " value))
)
(defun bands-prefix ()
(interactive)
(let ((value (read-string "Value of prefix: ")))
(insert "prefix = '" value "'"))
(backward-char 1)
)
(defun bands-spin_component ()
(interactive)
(let ((value (read-string "Value of spin_component: ")))
(insert "spin_component = " value))
)
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;;
;; pw2gw- namelists functions ...
;;
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
(defun pw2gw-INPUTPP ()
(interactive)
(insert "&INPUTPP")
(newline 2)
(insert "/")
(forward-line -1)
)
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;;
;; pw2gw- namelist's variables functions ...
;;
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
(defun pw2gw-deltae ()
(interactive)
(let ((value (read-string "Value of DeltaE: ")))
(insert "DeltaE = " value))
)
(defun pw2gw-emax ()
(interactive)
(let ((value (read-string "Value of Emax: ")))
(insert "Emax = " value))
)
(defun pw2gw-emin ()
(interactive)
(let ((value (read-string "Value of Emin: ")))
(insert "Emin = " value))
)
(defun pw2gw-outdir ()
(interactive)
(let ((value (read-string "Value of outdir: ")))
(insert "outdir = " value))
)
(defun pw2gw-prefix ()
(interactive)
(let ((value (read-string "Value of prefix: ")))
(insert "prefix = " value))
)
(defun pw2gw-qplda ()
(interactive)
(let ((value (read-string "Value of qplda: ")))
(insert "qplda = " value))
)
(defun pw2gw-vkb ()
(interactive)
(let ((value (read-string "Value of vkb: ")))
(insert "vkb = " value))
)
(defun pw2gw-vxcdiag ()
(interactive)
(let ((value (read-string "Value of vxcdiag: ")))
(insert "vxcdiag = " value))
)
(defun pw2gw-what ()
(interactive)
(let ((value (read-string "Value of what: ")))
(insert "what = " value))
)
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;;
;; pw2bgw- namelists functions ...
;;
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
(defun pw2bgw-INPUT_PW2BGW ()
(interactive)
(insert "&INPUT_PW2BGW")
(newline 2)
(insert "/")
(forward-line -1)
)
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;;
;; pw2bgw- namelist's variables functions ...
;;
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
(defun pw2bgw-outdir ()
(interactive)
(let ((value (read-string "Value of outdir: ")))
(insert "outdir = " value))
)
(defun pw2bgw-prefix ()
(interactive)
(let ((value (read-string "Value of prefix: ")))
(insert "prefix = " value))
)
(defun pw2bgw-real_or_complex ()
(interactive)
(let ((value (read-string "Value of real_or_complex: ")))
(insert "real_or_complex = " value))
)
(defun pw2bgw-rhog_file ()
(interactive)
(let ((value (read-string "Value of rhog_file: ")))
(insert "rhog_file = " value))
)
(defun pw2bgw-rhog_flag ()
(interactive)
(let ((value (read-string "Value of rhog_flag: ")))
(insert "rhog_flag = " value))
)
(defun pw2bgw-rhog_nvmax ()
(interactive)
(let ((value (read-string "Value of rhog_nvmax: ")))
(insert "rhog_nvmax = " value))
)
(defun pw2bgw-rhog_nvmin ()
(interactive)
(let ((value (read-string "Value of rhog_nvmin: ")))
(insert "rhog_nvmin = " value))
)
(defun pw2bgw-symm_type ()
(interactive)
(let ((value (read-string "Value of symm_type: ")))
(insert "symm_type = " value))
)
(defun pw2bgw-vkbg_file ()
(interactive)
(let ((value (read-string "Value of vkbg_file: ")))
(insert "vkbg_file = " value))
)
(defun pw2bgw-vkbg_flag ()
(interactive)
(let ((value (read-string "Value of vkbg_flag: ")))
(insert "vkbg_flag = " value))
)
(defun pw2bgw-vscg_file ()
(interactive)
(let ((value (read-string "Value of vscg_file: ")))
(insert "vscg_file = " value))
)
(defun pw2bgw-vscg_flag ()
(interactive)
(let ((value (read-string "Value of vscg_flag: ")))
(insert "vscg_flag = " value))
)
(defun pw2bgw-vxc0_file ()
(interactive)
(let ((value (read-string "Value of vxc0_file: ")))
(insert "vxc0_file = " value))
)
(defun pw2bgw-vxc0_flag ()
(interactive)
(let ((value (read-string "Value of vxc0_flag: ")))
(insert "vxc0_flag = " value))
)
(defun pw2bgw-vxc_diag_nmax ()
(interactive)
(let ((value (read-string "Value of vxc_diag_nmax: ")))
(insert "vxc_diag_nmax = " value))
)
(defun pw2bgw-vxc_diag_nmin ()
(interactive)
(let ((value (read-string "Value of vxc_diag_nmin: ")))
(insert "vxc_diag_nmin = " value))
)
(defun pw2bgw-vxc_file ()
(interactive)
(let ((value (read-string "Value of vxc_file: ")))
(insert "vxc_file = " value))
)
(defun pw2bgw-vxc_flag ()
(interactive)
(let ((value (read-string "Value of vxc_flag: ")))
(insert "vxc_flag = " value))
)
(defun pw2bgw-vxc_integral ()
(interactive)
(let ((value (read-string "Value of vxc_integral: ")))
(insert "vxc_integral = " value))
)
(defun pw2bgw-vxc_offdiag_nmax ()
(interactive)
(let ((value (read-string "Value of vxc_offdiag_nmax: ")))
(insert "vxc_offdiag_nmax = " value))
)
(defun pw2bgw-vxc_offdiag_nmin ()
(interactive)
(let ((value (read-string "Value of vxc_offdiag_nmin: ")))
(insert "vxc_offdiag_nmin = " value))
)
(defun pw2bgw-vxc_zero_rho_core ()
(interactive)
(let ((value (read-string "Value of vxc_zero_rho_core: ")))
(insert "vxc_zero_rho_core = " value))
)
(defun pw2bgw-vxcg_file ()
(interactive)
(let ((value (read-string "Value of vxcg_file: ")))
(insert "vxcg_file = " value))
)
(defun pw2bgw-vxcg_flag ()
(interactive)
(let ((value (read-string "Value of vxcg_flag: ")))
(insert "vxcg_flag = " value))
)
(defun pw2bgw-wfng_dk1 ()
(interactive)
(let ((value (read-string "Value of wfng_dk1: ")))
(insert "wfng_dk1 = " value))
)
(defun pw2bgw-wfng_dk2 ()
(interactive)
(let ((value (read-string "Value of wfng_dk2: ")))
(insert "wfng_dk2 = " value))
)
(defun pw2bgw-wfng_dk3 ()
(interactive)
(let ((value (read-string "Value of wfng_dk3: ")))
(insert "wfng_dk3 = " value))
)
(defun pw2bgw-wfng_file ()
(interactive)
(let ((value (read-string "Value of wfng_file: ")))
(insert "wfng_file = " value))
)
(defun pw2bgw-wfng_flag ()
(interactive)
(let ((value (read-string "Value of wfng_flag: ")))
(insert "wfng_flag = " value))
)
(defun pw2bgw-wfng_kgrid ()
(interactive)
(let ((value (read-string "Value of wfng_kgrid: ")))
(insert "wfng_kgrid = " value))
)
(defun pw2bgw-wfng_nk1 ()
(interactive)
(let ((value (read-string "Value of wfng_nk1: ")))
(insert "wfng_nk1 = " value))
)
(defun pw2bgw-wfng_nk2 ()
(interactive)
(let ((value (read-string "Value of wfng_nk2: ")))
(insert "wfng_nk2 = " value))
)
(defun pw2bgw-wfng_nk3 ()
(interactive)
(let ((value (read-string "Value of wfng_nk3: ")))
(insert "wfng_nk3 = " value))
)
(defun pw2bgw-wfng_nvmax ()
(interactive)
(let ((value (read-string "Value of wfng_nvmax: ")))
(insert "wfng_nvmax = " value))
)
(defun pw2bgw-wfng_nvmin ()
(interactive)
(let ((value (read-string "Value of wfng_nvmin: ")))
(insert "wfng_nvmin = " value))
)
(defun pw2bgw-wfng_occupation ()
(interactive)
(let ((value (read-string "Value of wfng_occupation: ")))
(insert "wfng_occupation = " value))
)
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;;
;; molecularpdos- namelists functions ...
;;
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
(defun molecularpdos-INPUTMOPDOS ()
(interactive)
(insert "&INPUTMOPDOS")
(newline 2)
(insert "/")
(forward-line -1)
)
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;;
;; molecularpdos- namelist's variables functions ...
;;
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
(defun molecularpdos-degauss ()
(interactive)
(let ((value (read-string "Value of degauss: ")))
(insert "degauss = " value))
)
(defun molecularpdos-deltae ()
(interactive)
(let ((value (read-string "Value of DeltaE: ")))
(insert "DeltaE = " value))
)
(defun molecularpdos-emax ()
(interactive)
(let ((value (read-string "Value of Emax: ")))
(insert "Emax = " value))
)
(defun molecularpdos-emin ()
(interactive)
(let ((value (read-string "Value of Emin: ")))
(insert "Emin = " value))
)
(defun molecularpdos-fileout ()
(interactive)
(let ((value (read-file-name "Value of fileout: ")))
(insert "fileout = '" value "'"))
(backward-char 1)
)
(defun molecularpdos-i_atmwfc_beg_full ()
(interactive)
(let ((value (read-string "Value of i_atmwfc_beg_full: ")))
(insert "i_atmwfc_beg_full = " value))
)
(defun molecularpdos-i_atmwfc_beg_part ()
(interactive)
(let ((value (read-string "Value of i_atmwfc_beg_part: ")))
(insert "i_atmwfc_beg_part = " value))
)
(defun molecularpdos-i_atmwfc_end_full ()
(interactive)
(let ((value (read-string "Value of i_atmwfc_end_full: ")))
(insert "i_atmwfc_end_full = " value))
)
(defun molecularpdos-i_atmwfc_end_part ()
(interactive)
(let ((value (read-string "Value of i_atmwfc_end_part: ")))
(insert "i_atmwfc_end_part = " value))
)
(defun molecularpdos-i_bnd_beg_full ()
(interactive)
(let ((value (read-string "Value of i_bnd_beg_full: ")))
(insert "i_bnd_beg_full = " value))
)
(defun molecularpdos-i_bnd_beg_part ()
(interactive)
(let ((value (read-string "Value of i_bnd_beg_part: ")))
(insert "i_bnd_beg_part = " value))
)
(defun molecularpdos-i_bnd_end_full ()
(interactive)
(let ((value (read-string "Value of i_bnd_end_full: ")))
(insert "i_bnd_end_full = " value))
)
(defun molecularpdos-i_bnd_end_part ()
(interactive)
(let ((value (read-string "Value of i_bnd_end_part: ")))
(insert "i_bnd_end_part = " value))
)
(defun molecularpdos-kresolveddos ()
(interactive)
(let ((value (read-string "Value of kresolveddos: ")))
(insert "kresolveddos = " value))
)
(defun molecularpdos-ngauss ()
(interactive)
(let ((value (read-string "Value of ngauss: ")))
(insert "ngauss = " value))
)
(defun molecularpdos-xmlfile_full ()
(interactive)
(let ((value (read-string "Value of xmlfile_full: ")))
(insert "xmlfile_full = " value))
)
(defun molecularpdos-xmlfile_part ()
(interactive)
(let ((value (read-string "Value of xmlfile_part: ")))
(insert "xmlfile_part = " value))
)
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;;
;; bgw2pw- namelists functions ...
;;
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
(defun bgw2pw-INPUT_BGW2PW ()
(interactive)
(insert "&INPUT_BGW2PW")
(newline 2)
(insert "/")
(forward-line -1)
)
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;;
;; bgw2pw- namelist's variables functions ...
;;
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
(defun bgw2pw-outdir ()
(interactive)
(let ((value (read-string "Value of outdir: ")))
(insert "outdir = " value))
)
(defun bgw2pw-prefix ()
(interactive)
(let ((value (read-string "Value of prefix: ")))
(insert "prefix = " value))
)
(defun bgw2pw-real_or_complex ()
(interactive)
(let ((value (read-string "Value of real_or_complex: ")))
(insert "real_or_complex = " value))
)
(defun bgw2pw-rhog_file ()
(interactive)
(let ((value (read-string "Value of rhog_file: ")))
(insert "rhog_file = " value))
)
(defun bgw2pw-rhog_flag ()
(interactive)
(let ((value (read-string "Value of rhog_flag: ")))
(insert "rhog_flag = " value))
)
(defun bgw2pw-wfng_file ()
(interactive)
(let ((value (read-string "Value of wfng_file: ")))
(insert "wfng_file = " value))
)
(defun bgw2pw-wfng_flag ()
(interactive)
(let ((value (read-string "Value of wfng_flag: ")))
(insert "wfng_flag = " value))
)
(defun bgw2pw-wfng_nband ()
(interactive)
(let ((value (read-string "Value of wfng_nband: ")))
(insert "wfng_nband = " value))
)
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;;
;; pp- namelists functions ...
;;
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
(defun pp-INPUTPP ()
(interactive)
(insert "&INPUTPP")
(newline 2)
(insert "/")
(forward-line -1)
)
(defun pp-PLOT ()
(interactive)
(insert "&PLOT")
(newline 2)
(insert "/")
(forward-line -1)
)
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;;
;; pp- namelist's variables functions ...
;;
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
(defun pp-degauss_ldos ()
(interactive)
(let ((value (read-string "Value of degauss_ldos: ")))
(insert "degauss_ldos = " value))
)
(defun pp-delta_e ()
(interactive)
(let ((value (read-string "Value of delta_e: ")))
(insert "delta_e = " value))
)
(defun pp-e1 ()
(interactive)
(let ((value (read-string "Value of e1: ")))
(insert "e1 = " value))
)
(defun pp-e2 ()
(interactive)
(let ((value (read-string "Value of e2: ")))
(insert "e2 = " value))
)
(defun pp-e3 ()
(interactive)
(let ((value (read-string "Value of e3: ")))
(insert "e3 = " value))
)
(defun pp-emax ()
(interactive)
(let ((value (read-string "Value of emax: ")))
(insert "emax = " value))
)
(defun pp-emin ()
(interactive)
(let ((value (read-string "Value of emin: ")))
(insert "emin = " value))
)
(defun pp-fileout ()
(interactive)
(let ((value (read-file-name "Value of fileout: ")))
(insert "fileout = '" value "'"))
(backward-char 1)
)
(defun pp-filepp ()
(interactive)
(let ((value (read-file-name "Value of filepp: ")))
(insert "filepp = '" value "'"))
(backward-char 1)
)
(defun pp-filplot ()
(interactive)
(let ((value (read-string "Value of filplot: ")))
(insert "filplot = '" value "'"))
(backward-char 1)
)
(defun pp-iflag ()
(interactive)
(let ((value (read-string "Value of iflag: ")))
(insert "iflag = " value))
)
(defun pp-interpolation ()
(interactive)
(let ((value (read-string "Value of interpolation: ")))
(insert "interpolation = '" value "'"))
(backward-char 1)
)
(defun pp-kband ()
(interactive)
(let ((value (read-string "Value of kband: ")))
(insert "kband = " value))
)
(defun pp-kpoint ()
(interactive)
(let ((value (read-string "Value of kpoint: ")))
(insert "kpoint = " value))
)
(defun pp-lsign ()
(interactive)
(let ((value (read-string "Value of lsign: ")))
(insert "lsign = " value))
)
(defun pp-nfile ()
(interactive)
(let ((value (read-string "Value of nfile: ")))
(insert "nfile = " value))
)
(defun pp-nx ()
(interactive)
(let ((value (read-string "Value of nx: ")))
(insert "nx = " value))
)
(defun pp-ny ()
(interactive)
(let ((value (read-string "Value of ny: ")))
(insert "ny = " value))
)
(defun pp-nz ()
(interactive)
(let ((value (read-string "Value of nz: ")))
(insert "nz = " value))
)
(defun pp-outdir ()
(interactive)
(let ((value (read-directory-name "Value of outdir: ")))
(insert "outdir = '" value "'"))
(backward-char 1)
)
(defun pp-output_format ()
(interactive)
(let ((value (read-string "Value of output_format: ")))
(insert "output_format = " value))
)
(defun pp-plot_num ()
(interactive)
(let ((value (read-string "Value of plot_num: ")))
(insert "plot_num = " value))
)
(defun pp-prefix ()
(interactive)
(let ((value (read-string "Value of prefix: ")))
(insert "prefix = '" value "'"))
(backward-char 1)
)
(defun pp-radius ()
(interactive)
(let ((value (read-string "Value of radius: ")))
(insert "radius = " value))
)
(defun pp-sample_bias ()
(interactive)
(let ((value (read-string "Value of sample_bias: ")))
(insert "sample_bias = " value))
)
(defun pp-spin_component ()
(interactive)
(let ((value (read-string "Value of spin_component: ")))
(insert "spin_component = " value))
)
(defun pp-weight ()
(interactive)
(let ((value (read-string "Value of weight: ")))
(insert "weight = " value))
)
(defun pp-x0 ()
(interactive)
(let ((value (read-string "Value of x0: ")))
(insert "x0 = " value))
)
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;;
;; hp- namelists functions ...
;;
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
(defun hp-INPUTHP ()
(interactive)
(insert "&INPUTHP")
(newline 2)
(insert "/")
(forward-line -1)
)
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;;
;; hp- namelist's variables functions ...
;;
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
(defun hp-alpha_mix ()
(interactive)
(let ((value (read-string "Value of alpha_mix: ")))
(insert "alpha_mix = " value))
)
(defun hp-compute_hp ()
(interactive)
(let ((value (read-string "Value of compute_hp: ")))
(insert "compute_hp = " value))
)
(defun hp-conv_thr_chi ()
(interactive)
(let ((value (read-string "Value of conv_thr_chi: ")))
(insert "conv_thr_chi = " value))
)
(defun hp-determine_num_pert_only ()
(interactive)
(let ((value (read-string "Value of determine_num_pert_only: ")))
(insert "determine_num_pert_only = " value))
)
(defun hp-docc_thr ()
(interactive)
(let ((value (read-string "Value of docc_thr: ")))
(insert "docc_thr = " value))
)
(defun hp-equiv_type ()
(interactive)
(let ((value (read-string "Value of equiv_type: ")))
(insert "equiv_type = " value))
)
(defun hp-ethr_nscf ()
(interactive)
(let ((value (read-string "Value of ethr_nscf: ")))
(insert "ethr_nscf = " value))
)
(defun hp-find_atpert ()
(interactive)
(let ((value (read-string "Value of find_atpert: ")))
(insert "find_atpert = " value))
)
(defun hp-iverbosity ()
(interactive)
(let ((value (read-string "Value of iverbosity: ")))
(insert "iverbosity = " value))
)
(defun hp-last_q ()
(interactive)
(let ((value (read-string "Value of last_q: ")))
(insert "last_q = " value))
)
(defun hp-lmin ()
(interactive)
(let ((value (read-string "Value of lmin: ")))
(insert "lmin = " value))
)
(defun hp-max_seconds ()
(interactive)
(let ((value (read-string "Value of max_seconds: ")))
(insert "max_seconds = " value))
)
(defun hp-niter_max ()
(interactive)
(let ((value (read-string "Value of niter_max: ")))
(insert "niter_max = " value))
)
(defun hp-nmix ()
(interactive)
(let ((value (read-string "Value of nmix: ")))
(insert "nmix = " value))
)
(defun hp-nq1 ()
(interactive)
(let ((value (read-string "Value of nq1: ")))
(insert "nq1 = " value))
)
(defun hp-nq2 ()
(interactive)
(let ((value (read-string "Value of nq2: ")))
(insert "nq2 = " value))
)
(defun hp-nq3 ()
(interactive)
(let ((value (read-string "Value of nq3: ")))
(insert "nq3 = " value))
)
(defun hp-num_neigh ()
(interactive)
(let ((value (read-string "Value of num_neigh: ")))
(insert "num_neigh = " value))
)
(defun hp-outdir ()
(interactive)
(let ((value (read-directory-name "Value of outdir: ")))
(insert "outdir = '" value "'"))
(backward-char 1)
)
(defun hp-perturb_only_atom ()
(interactive)
(let ((value (read-string "Value of perturb_only_atom: ")))
(insert "perturb_only_atom = " value))
)
(defun hp-prefix ()
(interactive)
(let ((value (read-string "Value of prefix: ")))
(insert "prefix = '" value "'"))
(backward-char 1)
)
(defun hp-rmax ()
(interactive)
(let ((value (read-string "Value of rmax: ")))
(insert "rmax = " value))
)
(defun hp-skip_equivalence_q ()
(interactive)
(let ((value (read-string "Value of skip_equivalence_q: ")))
(insert "skip_equivalence_q = " value))
)
(defun hp-skip_type ()
(interactive)
(let ((value (read-string "Value of skip_type: ")))
(insert "skip_type = " value))
)
(defun hp-start_q ()
(interactive)
(let ((value (read-string "Value of start_q: ")))
(insert "start_q = " value))
)
(defun hp-sum_pertq ()
(interactive)
(let ((value (read-string "Value of sum_pertq: ")))
(insert "sum_pertq = " value))
)
(defun hp-thresh_init ()
(interactive)
(let ((value (read-string "Value of thresh_init: ")))
(insert "thresh_init = " value))
)
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;;
;; ld1- namelists functions ...
;;
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
(defun ld1-INPUT ()
(interactive)
(insert "&INPUT")
(newline 2)
(insert "/")
(forward-line -1)
)
(defun ld1-INPUTP ()
(interactive)
(insert "&INPUTP")
(newline 2)
(insert "/")
(forward-line -1)
)
(defun ld1-TEST ()
(interactive)
(insert "&TEST")
(newline 2)
(insert "/")
(forward-line -1)
)
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;;
;; ld1- namelist's variables functions ...
;;
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
(defun ld1-atom ()
(interactive)
(let ((value (read-string "Value of atom: ")))
(insert "atom = '" value "'"))
(backward-char 1)
)
(defun ld1-author ()
(interactive)
(let ((value (read-string "Value of author: ")))
(insert "author = '" value "'"))
(backward-char 1)
)
(defun ld1-beta ()
(interactive)
(let ((value (read-string "Value of beta: ")))
(insert "beta = " value))
)
(defun ld1-cau_fact ()
(interactive)
(let ((value (read-string "Value of cau_fact: ")))
(insert "cau_fact = " value))
)
(defun ld1-config ()
(interactive)
(let ((value (read-string "Value of config: ")))
(insert "config = '" value "'"))
(backward-char 1)
)
(defun ld1-configts ()
(interactive)
(let ((value (read-string "Value of configts: ")))
(insert "configts = '" value "'"))
(backward-char 1)
)
(defun ld1-decut ()
(interactive)
(let ((value (read-string "Value of decut: ")))
(insert "decut = " value))
)
(defun ld1-deld ()
(interactive)
(let ((value (read-string "Value of deld: ")))
(insert "deld = " value))
)
(defun ld1-dft ()
(interactive)
(let ((value (read-string "Value of dft: ")))
(insert "dft = '" value "'"))
(backward-char 1)
)
(defun ld1-dx ()
(interactive)
(let ((value (read-string "Value of dx: ")))
(insert "dx = " value))
)
(defun ld1-ecutmax ()
(interactive)
(let ((value (read-string "Value of ecutmax: ")))
(insert "ecutmax = " value))
)
(defun ld1-ecutmin ()
(interactive)
(let ((value (read-string "Value of ecutmin: ")))
(insert "ecutmin = " value))
)
(defun ld1-emaxld ()
(interactive)
(let ((value (read-string "Value of emaxld: ")))
(insert "emaxld = " value))
)
(defun ld1-eminld ()
(interactive)
(let ((value (read-string "Value of eminld: ")))
(insert "eminld = " value))
)
(defun ld1-file_beta ()
(interactive)
(let ((value (read-file-name "Value of file_beta: ")))
(insert "file_beta = '" value "'"))
(backward-char 1)
)
(defun ld1-file_charge ()
(interactive)
(let ((value (read-file-name "Value of file_charge: ")))
(insert "file_charge = '" value "'"))
(backward-char 1)
)
(defun ld1-file_chi ()
(interactive)
(let ((value (read-file-name "Value of file_chi: ")))
(insert "file_chi = '" value "'"))
(backward-char 1)
)
(defun ld1-file_core ()
(interactive)
(let ((value (read-file-name "Value of file_core: ")))
(insert "file_core = '" value "'"))
(backward-char 1)
)
(defun ld1-file_pseudo ()
(interactive)
(let ((value (read-file-name "Value of file_pseudo: ")))
(insert "file_pseudo = '" value "'"))
(backward-char 1)
)
(defun ld1-file_pseudopw ()
(interactive)
(let ((value (read-file-name "Value of file_pseudopw: ")))
(insert "file_pseudopw = '" value "'"))
(backward-char 1)
)
(defun ld1-file_qvan ()
(interactive)
(let ((value (read-file-name "Value of file_qvan: ")))
(insert "file_qvan = '" value "'"))
(backward-char 1)
)
(defun ld1-file_recon ()
(interactive)
(let ((value (read-file-name "Value of file_recon: ")))
(insert "file_recon = '" value "'"))
(backward-char 1)
)
(defun ld1-file_screen ()
(interactive)
(let ((value (read-file-name "Value of file_screen: ")))
(insert "file_screen = '" value "'"))
(backward-char 1)
)
(defun ld1-file_wfcaegen ()
(interactive)
(let ((value (read-file-name "Value of file_wfcaegen: ")))
(insert "file_wfcaegen = '" value "'"))
(backward-char 1)
)
(defun ld1-file_wfcncgen ()
(interactive)
(let ((value (read-file-name "Value of file_wfcncgen: ")))
(insert "file_wfcncgen = '" value "'"))
(backward-char 1)
)
(defun ld1-file_wfcusgen ()
(interactive)
(let ((value (read-file-name "Value of file_wfcusgen: ")))
(insert "file_wfcusgen = '" value "'"))
(backward-char 1)
)
(defun ld1-frozen_core ()
(interactive)
(let ((value (read-string "Value of frozen_core: ")))
(insert "frozen_core = " value))
)
(defun ld1-isic ()
(interactive)
(let ((value (read-string "Value of isic: ")))
(insert "isic = " value))
)
(defun ld1-iswitch ()
(interactive)
(let ((value (read-string "Value of iswitch: ")))
(insert "iswitch = " value))
)
(defun ld1-latt ()
(interactive)
(let ((value (read-string "Value of latt: ")))
(insert "latt = " value))
)
(defun ld1-lgipaw_reconstruction ()
(interactive)
(let ((value (read-string "Value of lgipaw_reconstruction: ")))
(insert "lgipaw_reconstruction = " value))
)
(defun ld1-lloc ()
(interactive)
(let ((value (read-string "Value of lloc: ")))
(insert "lloc = " value))
)
(defun ld1-lpaw ()
(interactive)
(let ((value (read-string "Value of lpaw: ")))
(insert "lpaw = " value))
)
(defun ld1-lsave_wfc ()
(interactive)
(let ((value (read-string "Value of lsave_wfc: ")))
(insert "lsave_wfc = " value))
)
(defun ld1-lsd ()
(interactive)
(let ((value (read-string "Value of lsd: ")))
(insert "lsd = " value))
)
(defun ld1-lsdts ()
(interactive)
(let ((value (read-string "Value of lsdts: ")))
(insert "lsdts = " value))
)
(defun ld1-lsmall ()
(interactive)
(let ((value (read-string "Value of lsmall: ")))
(insert "lsmall = " value))
)
(defun ld1-max_out_wfc ()
(interactive)
(let ((value (read-string "Value of max_out_wfc: ")))
(insert "max_out_wfc = " value))
)
(defun ld1-nconf ()
(interactive)
(let ((value (read-string "Value of nconf: ")))
(insert "nconf = " value))
)
(defun ld1-new_core_ps ()
(interactive)
(let ((value (read-string "Value of new_core_ps: ")))
(insert "new_core_ps = " value))
)
(defun ld1-nlcc ()
(interactive)
(let ((value (read-string "Value of nlcc: ")))
(insert "nlcc = " value))
)
(defun ld1-nld ()
(interactive)
(let ((value (read-string "Value of nld: ")))
(insert "nld = " value))
)
(defun ld1-noscf ()
(interactive)
(let ((value (read-string "Value of noscf: ")))
(insert "noscf = " value))
)
(defun ld1-prefix ()
(interactive)
(let ((value (read-string "Value of prefix: ")))
(insert "prefix = '" value "'"))
(backward-char 1)
)
(defun ld1-pseudotype ()
(interactive)
(let ((value (read-string "Value of pseudotype: ")))
(insert "pseudotype = " value))
)
(defun ld1-rcloc ()
(interactive)
(let ((value (read-string "Value of rcloc: ")))
(insert "rcloc = " value))
)
(defun ld1-rcore ()
(interactive)
(let ((value (read-string "Value of rcore: ")))
(insert "rcore = " value))
)
(defun ld1-rcutv ()
(interactive)
(let ((value (read-string "Value of rcutv: ")))
(insert "rcutv = " value))
)
(defun ld1-rel ()
(interactive)
(let ((value (read-string "Value of rel: ")))
(insert "rel = " value))
)
(defun ld1-rel_dist ()
(interactive)
(let ((value (read-string "Value of rel_dist: ")))
(insert "rel_dist = '" value "'"))
(backward-char 1)
)
(defun ld1-relpert ()
(interactive)
(let ((value (read-string "Value of relpert: ")))
(insert "relpert = " value))
)
(defun ld1-rho0 ()
(interactive)
(let ((value (read-string "Value of rho0: ")))
(insert "rho0 = " value))
)
(defun ld1-rlderiv ()
(interactive)
(let ((value (read-string "Value of rlderiv: ")))
(insert "rlderiv = " value))
)
(defun ld1-rm ()
(interactive)
(let ((value (read-string "Value of rm: ")))
(insert "rm = " value))
)
(defun ld1-rmatch_augfun ()
(interactive)
(let ((value (read-string "Value of rmatch_augfun: ")))
(insert "rmatch_augfun = " value))
)
(defun ld1-rmatch_augfun_nc ()
(interactive)
(let ((value (read-string "Value of rmatch_augfun_nc: ")))
(insert "rmatch_augfun_nc = " value))
)
(defun ld1-rmax ()
(interactive)
(let ((value (read-string "Value of rmax: ")))
(insert "rmax = " value))
)
(defun ld1-rpwe ()
(interactive)
(let ((value (read-string "Value of rpwe: ")))
(insert "rpwe = " value))
)
(defun ld1-rytoev_fact ()
(interactive)
(let ((value (read-string "Value of rytoev_fact: ")))
(insert "rytoev_fact = " value))
)
(defun ld1-title ()
(interactive)
(let ((value (read-string "Value of title: ")))
(insert "title = '" value "'"))
(backward-char 1)
)
(defun ld1-tm ()
(interactive)
(let ((value (read-string "Value of tm: ")))
(insert "tm = " value))
)
(defun ld1-tr2 ()
(interactive)
(let ((value (read-string "Value of tr2: ")))
(insert "tr2 = " value))
)
(defun ld1-use_paw_as_gipaw ()
(interactive)
(let ((value (read-string "Value of use_paw_as_gipaw: ")))
(insert "use_paw_as_gipaw = " value))
)
(defun ld1-vdw ()
(interactive)
(let ((value (read-string "Value of vdw: ")))
(insert "vdw = " value))
)
(defun ld1-verbosity ()
(interactive)
(let ((value (read-string "Value of verbosity: ")))
(insert "verbosity = '" value "'"))
(backward-char 1)
)
(defun ld1-which_augfun ()
(interactive)
(let ((value (read-string "Value of which_augfun: ")))
(insert "which_augfun = '" value "'"))
(backward-char 1)
)
(defun ld1-write_coulomb ()
(interactive)
(let ((value (read-string "Value of write_coulomb: ")))
(insert "write_coulomb = " value))
)
(defun ld1-xmin ()
(interactive)
(let ((value (read-string "Value of xmin: ")))
(insert "xmin = " value))
)
(defun ld1-zed ()
(interactive)
(let ((value (read-string "Value of zed: ")))
(insert "zed = " value))
)
(defun ld1-zval ()
(interactive)
(let ((value (read-string "Value of zval: ")))
(insert "zval = " value))
)
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;;
;; neb- namelists functions ...
;;
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
(defun neb-PATH ()
(interactive)
(insert "&PATH")
(newline 2)
(insert "/")
(forward-line -1)
)
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;;
;; neb- namelist's variables functions ...
;;
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
(defun neb-ci_scheme ()
(interactive)
(let ((value (read-string "Value of CI_scheme: ")))
(insert "CI_scheme = '" value "'"))
(backward-char 1)
)
(defun neb-ds ()
(interactive)
(let ((value (read-string "Value of ds: ")))
(insert "ds = " value))
)
(defun neb-fcp_mu ()
(interactive)
(let ((value (read-string "Value of fcp_mu: ")))
(insert "fcp_mu = " value))
)
(defun neb-fcp_tot_charge_first ()
(interactive)
(let ((value (read-string "Value of fcp_tot_charge_first: ")))
(insert "fcp_tot_charge_first = " value))
)
(defun neb-fcp_tot_charge_last ()
(interactive)
(let ((value (read-string "Value of fcp_tot_charge_last: ")))
(insert "fcp_tot_charge_last = " value))
)
(defun neb-first_last_opt ()
(interactive)
(let ((value (read-string "Value of first_last_opt: ")))
(insert "first_last_opt = " value))
)
(defun neb-k_max ()
(interactive)
(let ((value (read-string "Value of k_max: ")))
(insert "k_max = " value))
)
(defun neb-k_min ()
(interactive)
(let ((value (read-string "Value of k_min: ")))
(insert "k_min = " value))
)
(defun neb-lfcpopt ()
(interactive)
(let ((value (read-string "Value of lfcpopt: ")))
(insert "lfcpopt = " value))
)
(defun neb-minimum_image ()
(interactive)
(let ((value (read-string "Value of minimum_image: ")))
(insert "minimum_image = " value))
)
(defun neb-nstep_path ()
(interactive)
(let ((value (read-string "Value of nstep_path: ")))
(insert "nstep_path = " value))
)
(defun neb-num_of_images ()
(interactive)
(let ((value (read-string "Value of num_of_images: ")))
(insert "num_of_images = " value))
)
(defun neb-opt_scheme ()
(interactive)
(let ((value (read-string "Value of opt_scheme: ")))
(insert "opt_scheme = '" value "'"))
(backward-char 1)
)
(defun neb-path_thr ()
(interactive)
(let ((value (read-string "Value of path_thr: ")))
(insert "path_thr = " value))
)
(defun neb-restart_mode ()
(interactive)
(let ((value (read-string "Value of restart_mode: ")))
(insert "restart_mode = '" value "'"))
(backward-char 1)
)
(defun neb-string_method ()
(interactive)
(let ((value (read-string "Value of string_method: ")))
(insert "string_method = '" value "'"))
(backward-char 1)
)
(defun neb-temp_req ()
(interactive)
(let ((value (read-string "Value of temp_req: ")))
(insert "temp_req = " value))
)
(defun neb-use_freezing ()
(interactive)
(let ((value (read-string "Value of use_freezing: ")))
(insert "use_freezing = " value))
)
(defun neb-use_masses ()
(interactive)
(let ((value (read-string "Value of use_masses: ")))
(insert "use_masses = " value))
)
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;;
;; neb- supercards functions ...
;;
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
(defun neb-BEGIN ()
(interactive)
(insert "BEGIN")
(newline 2)
(insert "END")
(forward-line -1)
)
(defun neb-BEGIN_ENGINE_INPUT ()
(interactive)
(insert "BEGIN_ENGINE_INPUT")
(newline 2)
(insert "END_ENGINE_INPUT")
(forward-line -1)
)
(defun neb-BEGIN_PATH_INPUT ()
(interactive)
(insert "BEGIN_PATH_INPUT")
(newline 2)
(insert "END_PATH_INPUT")
(forward-line -1)
)
(defun neb-BEGIN_POSITIONS ()
(interactive)
(insert "BEGIN_POSITIONS")
(newline 2)
(insert "END_POSITIONS")
(forward-line -1)
)
(defun neb-FIRST_IMAGE ()
(interactive)
(insert "FIRST_IMAGE")
(newline 1)
)
(defun neb-INTERMEDIATE_IMAGE ()
(interactive)
(insert "INTERMEDIATE_IMAGE")
(newline 1)
)
(defun neb-LAST_IMAGE ()
(interactive)
(insert "LAST_IMAGE")
(newline 1)
)
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;;
;; neb- cards functions ...
;;
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
(defun neb-ATOMIC_POSITIONS ()
(interactive)
(let ((flag (read-string "Flags: { alat | bohr | angstrom | crystal | crystal_sg } ")))
(insert "ATOMIC_POSITIONS " flag))
(newline 1)
)
(defun neb-CLIMBING_IMAGES ()
(interactive)
(insert "CLIMBING_IMAGES")
(newline 1)
)
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;;
;; ph- namelists functions ...
;;
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
(defun ph-INPUTPH ()
(interactive)
(insert "&INPUTPH")
(newline 2)
(insert "/")
(forward-line -1)
)
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;;
;; ph- namelist's variables functions ...
;;
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
(defun ph-ahc_dir ()
(interactive)
(let ((value (read-directory-name "Value of ahc_dir: ")))
(insert "ahc_dir = '" value "'"))
(backward-char 1)
)
(defun ph-ahc_nbnd ()
(interactive)
(let ((value (read-string "Value of ahc_nbnd: ")))
(insert "ahc_nbnd = " value))
)
(defun ph-ahc_nbndskip ()
(interactive)
(let ((value (read-string "Value of ahc_nbndskip: ")))
(insert "ahc_nbndskip = " value))
)
(defun ph-alpha_mix ()
(interactive)
(let ((value (read-string "Value of alpha_mix: ")))
(insert "alpha_mix = " value))
)
(defun ph-amass ()
(interactive)
(let ((value (read-string "Value of amass: ")))
(insert "amass = " value))
)
(defun ph-asr ()
(interactive)
(let ((value (read-string "Value of asr: ")))
(insert "asr = " value))
)
(defun ph-dek ()
(interactive)
(let ((value (read-string "Value of dek: ")))
(insert "dek = " value))
)
(defun ph-diagonalization ()
(interactive)
(let ((value (read-string "Value of diagonalization: ")))
(insert "diagonalization = '" value "'"))
(backward-char 1)
)
(defun ph-do_charge_neutral ()
(interactive)
(let ((value (read-string "Value of do_charge_neutral: ")))
(insert "do_charge_neutral = " value))
)
(defun ph-do_long_range ()
(interactive)
(let ((value (read-string "Value of do_long_range: ")))
(insert "do_long_range = " value))
)
(defun ph-drho_star ()
(interactive)
(let ((value (read-string "Value of drho_star: ")))
(insert "drho_star = " value))
)
(defun ph-dvscf_star ()
(interactive)
(let ((value (read-string "Value of dvscf_star: ")))
(insert "dvscf_star = " value))
)
(defun ph-el_ph_nsigma ()
(interactive)
(let ((value (read-string "Value of el_ph_nsigma: ")))
(insert "el_ph_nsigma = " value))
)
(defun ph-el_ph_sigma ()
(interactive)
(let ((value (read-string "Value of el_ph_sigma: ")))
(insert "el_ph_sigma = " value))
)
(defun ph-electron_phonon ()
(interactive)
(let ((value (read-string "Value of electron_phonon: ")))
(insert "electron_phonon = '" value "'"))
(backward-char 1)
)
(defun ph-elop ()
(interactive)
(let ((value (read-string "Value of elop: ")))
(insert "elop = " value))
)
(defun ph-epsil ()
(interactive)
(let ((value (read-string "Value of epsil: ")))
(insert "epsil = " value))
)
(defun ph-eth_ns ()
(interactive)
(let ((value (read-string "Value of eth_ns: ")))
(insert "eth_ns = " value))
)
(defun ph-eth_rps ()
(interactive)
(let ((value (read-string "Value of eth_rps: ")))
(insert "eth_rps = " value))
)
(defun ph-fildrho ()
(interactive)
(let ((value (read-string "Value of fildrho: ")))
(insert "fildrho = '" value "'"))
(backward-char 1)
)
(defun ph-fildvscf ()
(interactive)
(let ((value (read-string "Value of fildvscf: ")))
(insert "fildvscf = '" value "'"))
(backward-char 1)
)
(defun ph-fildyn ()
(interactive)
(let ((value (read-string "Value of fildyn: ")))
(insert "fildyn = '" value "'"))
(backward-char 1)
)
(defun ph-fpol ()
(interactive)
(let ((value (read-string "Value of fpol: ")))
(insert "fpol = " value))
)
(defun ph-k1 ()
(interactive)
(let ((value (read-string "Value of k1: ")))
(insert "k1 = " value))
)
(defun ph-k2 ()
(interactive)
(let ((value (read-string "Value of k2: ")))
(insert "k2 = " value))
)
(defun ph-k3 ()
(interactive)
(let ((value (read-string "Value of k3: ")))
(insert "k3 = " value))
)
(defun ph-last_irr ()
(interactive)
(let ((value (read-string "Value of last_irr: ")))
(insert "last_irr = " value))
)
(defun ph-last_q ()
(interactive)
(let ((value (read-string "Value of last_q: ")))
(insert "last_q = " value))
)
(defun ph-ldiag ()
(interactive)
(let ((value (read-string "Value of ldiag: ")))
(insert "ldiag = " value))
)
(defun ph-ldisp ()
(interactive)
(let ((value (read-string "Value of ldisp: ")))
(insert "ldisp = " value))
)
(defun ph-ldvscf_interpolate ()
(interactive)
(let ((value (read-string "Value of ldvscf_interpolate: ")))
(insert "ldvscf_interpolate = " value))
)
(defun ph-lnoloc ()
(interactive)
(let ((value (read-string "Value of lnoloc: ")))
(insert "lnoloc = " value))
)
(defun ph-low_directory_check ()
(interactive)
(let ((value (read-string "Value of low_directory_check: ")))
(insert "low_directory_check = " value))
)
(defun ph-lqdir ()
(interactive)
(let ((value (read-string "Value of lqdir: ")))
(insert "lqdir = " value))
)
(defun ph-lraman ()
(interactive)
(let ((value (read-string "Value of lraman: ")))
(insert "lraman = " value))
)
(defun ph-lrpa ()
(interactive)
(let ((value (read-string "Value of lrpa: ")))
(insert "lrpa = " value))
)
(defun ph-lshift_q ()
(interactive)
(let ((value (read-string "Value of lshift_q: ")))
(insert "lshift_q = " value))
)
(defun ph-max_seconds ()
(interactive)
(let ((value (read-string "Value of max_seconds: ")))
(insert "max_seconds = " value))
)
(defun ph-modenum ()
(interactive)
(let ((value (read-string "Value of modenum: ")))
(insert "modenum = " value))
)
(defun ph-nat_todo ()
(interactive)
(let ((value (read-string "Value of nat_todo: ")))
(insert "nat_todo = " value))
)
(defun ph-niter_ph ()
(interactive)
(let ((value (read-string "Value of niter_ph: ")))
(insert "niter_ph = " value))
)
(defun ph-nk1 ()
(interactive)
(let ((value (read-string "Value of nk1: ")))
(insert "nk1 = " value))
)
(defun ph-nk2 ()
(interactive)
(let ((value (read-string "Value of nk2: ")))
(insert "nk2 = " value))
)
(defun ph-nk3 ()
(interactive)
(let ((value (read-string "Value of nk3: ")))
(insert "nk3 = " value))
)
(defun ph-nmix_ph ()
(interactive)
(let ((value (read-string "Value of nmix_ph: ")))
(insert "nmix_ph = " value))
)
(defun ph-nogg ()
(interactive)
(let ((value (read-string "Value of nogg: ")))
(insert "nogg = " value))
)
(defun ph-nq1 ()
(interactive)
(let ((value (read-string "Value of nq1: ")))
(insert "nq1 = " value))
)
(defun ph-nq2 ()
(interactive)
(let ((value (read-string "Value of nq2: ")))
(insert "nq2 = " value))
)
(defun ph-nq3 ()
(interactive)
(let ((value (read-string "Value of nq3: ")))
(insert "nq3 = " value))
)
(defun ph-only_init ()
(interactive)
(let ((value (read-string "Value of only_init: ")))
(insert "only_init = " value))
)
(defun ph-outdir ()
(interactive)
(let ((value (read-directory-name "Value of outdir: ")))
(insert "outdir = '" value "'"))
(backward-char 1)
)
(defun ph-prefix ()
(interactive)
(let ((value (read-string "Value of prefix: ")))
(insert "prefix = '" value "'"))
(backward-char 1)
)
(defun ph-q2d ()
(interactive)
(let ((value (read-string "Value of q2d: ")))
(insert "q2d = " value))
)
(defun ph-q_in_band_form ()
(interactive)
(let ((value (read-string "Value of q_in_band_form: ")))
(insert "q_in_band_form = " value))
)
(defun ph-qplot ()
(interactive)
(let ((value (read-string "Value of qplot: ")))
(insert "qplot = " value))
)
(defun ph-read_dns_bare ()
(interactive)
(let ((value (read-string "Value of read_dns_bare: ")))
(insert "read_dns_bare = " value))
)
(defun ph-recover ()
(interactive)
(let ((value (read-string "Value of recover: ")))
(insert "recover = " value))
)
(defun ph-reduce_io ()
(interactive)
(let ((value (read-string "Value of reduce_io: ")))
(insert "reduce_io = " value))
)
(defun ph-search_sym ()
(interactive)
(let ((value (read-string "Value of search_sym: ")))
(insert "search_sym = " value))
)
(defun ph-skip_upperfan ()
(interactive)
(let ((value (read-string "Value of skip_upperfan: ")))
(insert "skip_upperfan = " value))
)
(defun ph-start_irr ()
(interactive)
(let ((value (read-string "Value of start_irr: ")))
(insert "start_irr = " value))
)
(defun ph-start_q ()
(interactive)
(let ((value (read-string "Value of start_q: ")))
(insert "start_q = " value))
)
(defun ph-tr2_ph ()
(interactive)
(let ((value (read-string "Value of tr2_ph: ")))
(insert "tr2_ph = " value))
)
(defun ph-trans ()
(interactive)
(let ((value (read-string "Value of trans: ")))
(insert "trans = " value))
)
(defun ph-verbosity ()
(interactive)
(let ((value (read-string "Value of verbosity: ")))
(insert "verbosity = '" value "'"))
(backward-char 1)
)
(defun ph-wpot_dir ()
(interactive)
(let ((value (read-directory-name "Value of wpot_dir: ")))
(insert "wpot_dir = '" value "'"))
(backward-char 1)
)
(defun ph-zeu ()
(interactive)
(let ((value (read-string "Value of zeu: ")))
(insert "zeu = " value))
)
(defun ph-zue ()
(interactive)
(let ((value (read-string "Value of zue: ")))
(insert "zue = " value))
)
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;;
;; dynmat- namelists functions ...
;;
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
(defun dynmat-INPUT ()
(interactive)
(insert "&INPUT")
(newline 2)
(insert "/")
(forward-line -1)
)
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;;
;; dynmat- namelist's variables functions ...
;;
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
(defun dynmat-amass ()
(interactive)
(let ((value (read-string "Value of amass: ")))
(insert "amass = " value))
)
(defun dynmat-asr ()
(interactive)
(let ((value (read-string "Value of asr: ")))
(insert "asr = '" value "'"))
(backward-char 1)
)
(defun dynmat-axis ()
(interactive)
(let ((value (read-string "Value of axis: ")))
(insert "axis = " value))
)
(defun dynmat-el_ph_nsig ()
(interactive)
(let ((value (read-string "Value of el_ph_nsig: ")))
(insert "el_ph_nsig = " value))
)
(defun dynmat-el_ph_sigma ()
(interactive)
(let ((value (read-string "Value of el_ph_sigma: ")))
(insert "el_ph_sigma = " value))
)
(defun dynmat-fildyn ()
(interactive)
(let ((value (read-string "Value of fildyn: ")))
(insert "fildyn = '" value "'"))
(backward-char 1)
)
(defun dynmat-fileig ()
(interactive)
(let ((value (read-file-name "Value of fileig: ")))
(insert "fileig = '" value "'"))
(backward-char 1)
)
(defun dynmat-filmol ()
(interactive)
(let ((value (read-string "Value of filmol: ")))
(insert "filmol = '" value "'"))
(backward-char 1)
)
(defun dynmat-filout ()
(interactive)
(let ((value (read-string "Value of filout: ")))
(insert "filout = '" value "'"))
(backward-char 1)
)
(defun dynmat-filxsf ()
(interactive)
(let ((value (read-string "Value of filxsf: ")))
(insert "filxsf = '" value "'"))
(backward-char 1)
)
(defun dynmat-loto_2d ()
(interactive)
(let ((value (read-string "Value of loto_2d: ")))
(insert "loto_2d = " value))
)
(defun dynmat-lperm ()
(interactive)
(let ((value (read-string "Value of lperm: ")))
(insert "lperm = " value))
)
(defun dynmat-lplasma ()
(interactive)
(let ((value (read-string "Value of lplasma: ")))
(insert "lplasma = " value))
)
(defun dynmat-q ()
(interactive)
(let ((value (read-string "Value of q: ")))
(insert "q = " value))
)
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;;
;; postahc- namelists functions ...
;;
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
(defun postahc-INPUT ()
(interactive)
(insert "&INPUT")
(newline 2)
(insert "/")
(forward-line -1)
)
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;;
;; postahc- namelist's variables functions ...
;;
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
(defun postahc-ahc_dir ()
(interactive)
(let ((value (read-directory-name "Value of ahc_dir: ")))
(insert "ahc_dir = '" value "'"))
(backward-char 1)
)
(defun postahc-ahc_nbnd ()
(interactive)
(let ((value (read-string "Value of ahc_nbnd: ")))
(insert "ahc_nbnd = " value))
)
(defun postahc-ahc_nbndskip ()
(interactive)
(let ((value (read-string "Value of ahc_nbndskip: ")))
(insert "ahc_nbndskip = " value))
)
(defun postahc-amass_amu ()
(interactive)
(let ((value (read-string "Value of amass_amu: ")))
(insert "amass_amu = " value))
)
(defun postahc-efermi ()
(interactive)
(let ((value (read-string "Value of efermi: ")))
(insert "efermi = " value))
)
(defun postahc-eta ()
(interactive)
(let ((value (read-string "Value of eta: ")))
(insert "eta = " value))
)
(defun postahc-flvec ()
(interactive)
(let ((value (read-string "Value of flvec: ")))
(insert "flvec = '" value "'"))
(backward-char 1)
)
(defun postahc-nat ()
(interactive)
(let ((value (read-string "Value of nat: ")))
(insert "nat = " value))
)
(defun postahc-nbnd ()
(interactive)
(let ((value (read-string "Value of nbnd: ")))
(insert "nbnd = " value))
)
(defun postahc-nk ()
(interactive)
(let ((value (read-string "Value of nk: ")))
(insert "nk = " value))
)
(defun postahc-nq ()
(interactive)
(let ((value (read-string "Value of nq: ")))
(insert "nq = " value))
)
(defun postahc-skip_dw ()
(interactive)
(let ((value (read-string "Value of skip_dw: ")))
(insert "skip_dw = " value))
)
(defun postahc-skip_upperfan ()
(interactive)
(let ((value (read-string "Value of skip_upperfan: ")))
(insert "skip_upperfan = " value))
)
(defun postahc-temp_kelvin ()
(interactive)
(let ((value (read-string "Value of temp_kelvin: ")))
(insert "temp_kelvin = " value))
)
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;;
;; pwcond- namelists functions ...
;;
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
(defun pwcond-INPUTCOND ()
(interactive)
(insert "&INPUTCOND")
(newline 2)
(insert "/")
(forward-line -1)
)
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;;
;; pwcond- namelist's variables functions ...
;;
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
(defun pwcond-band_file ()
(interactive)
(let ((value (read-file-name "Value of band_file: ")))
(insert "band_file = '" value "'"))
(backward-char 1)
)
(defun pwcond-bdl ()
(interactive)
(let ((value (read-string "Value of bdl: ")))
(insert "bdl = " value))
)
(defun pwcond-bdr ()
(interactive)
(let ((value (read-string "Value of bdr: ")))
(insert "bdr = " value))
)
(defun pwcond-bds ()
(interactive)
(let ((value (read-string "Value of bds: ")))
(insert "bds = " value))
)
(defun pwcond-denergy ()
(interactive)
(let ((value (read-string "Value of denergy: ")))
(insert "denergy = " value))
)
(defun pwcond-ecut2d ()
(interactive)
(let ((value (read-string "Value of ecut2d: ")))
(insert "ecut2d = " value))
)
(defun pwcond-energy0 ()
(interactive)
(let ((value (read-string "Value of energy0: ")))
(insert "energy0 = " value))
)
(defun pwcond-epsproj ()
(interactive)
(let ((value (read-string "Value of epsproj: ")))
(insert "epsproj = " value))
)
(defun pwcond-ewind ()
(interactive)
(let ((value (read-string "Value of ewind: ")))
(insert "ewind = " value))
)
(defun pwcond-fil_loc ()
(interactive)
(let ((value (read-string "Value of fil_loc: ")))
(insert "fil_loc = '" value "'"))
(backward-char 1)
)
(defun pwcond-ikind ()
(interactive)
(let ((value (read-string "Value of ikind: ")))
(insert "ikind = " value))
)
(defun pwcond-iofspin ()
(interactive)
(let ((value (read-string "Value of iofspin: ")))
(insert "iofspin = " value))
)
(defun pwcond-last_e ()
(interactive)
(let ((value (read-string "Value of last_e: ")))
(insert "last_e = " value))
)
(defun pwcond-last_k ()
(interactive)
(let ((value (read-string "Value of last_k: ")))
(insert "last_k = " value))
)
(defun pwcond-llocal ()
(interactive)
(let ((value (read-string "Value of llocal: ")))
(insert "llocal = " value))
)
(defun pwcond-loop_ek ()
(interactive)
(let ((value (read-string "Value of loop_ek: ")))
(insert "loop_ek = " value))
)
(defun pwcond-lread_cond ()
(interactive)
(let ((value (read-string "Value of lread_cond: ")))
(insert "lread_cond = " value))
)
(defun pwcond-lread_loc ()
(interactive)
(let ((value (read-string "Value of lread_loc: ")))
(insert "lread_loc = " value))
)
(defun pwcond-lwrite_cond ()
(interactive)
(let ((value (read-string "Value of lwrite_cond: ")))
(insert "lwrite_cond = " value))
)
(defun pwcond-lwrite_loc ()
(interactive)
(let ((value (read-string "Value of lwrite_loc: ")))
(insert "lwrite_loc = " value))
)
(defun pwcond-max_seconds ()
(interactive)
(let ((value (read-string "Value of max_seconds: ")))
(insert "max_seconds = " value))
)
(defun pwcond-nenergy ()
(interactive)
(let ((value (read-string "Value of nenergy: ")))
(insert "nenergy = " value))
)
(defun pwcond-nz1 ()
(interactive)
(let ((value (read-string "Value of nz1: ")))
(insert "nz1 = " value))
)
(defun pwcond-orbj_fin ()
(interactive)
(let ((value (read-string "Value of orbj_fin: ")))
(insert "orbj_fin = " value))
)
(defun pwcond-orbj_in ()
(interactive)
(let ((value (read-string "Value of orbj_in: ")))
(insert "orbj_in = " value))
)
(defun pwcond-outdir ()
(interactive)
(let ((value (read-directory-name "Value of outdir: ")))
(insert "outdir = '" value "'"))
(backward-char 1)
)
(defun pwcond-prefixl ()
(interactive)
(let ((value (read-string "Value of prefixl: ")))
(insert "prefixl = '" value "'"))
(backward-char 1)
)
(defun pwcond-prefixr ()
(interactive)
(let ((value (read-string "Value of prefixr: ")))
(insert "prefixr = '" value "'"))
(backward-char 1)
)
(defun pwcond-prefixs ()
(interactive)
(let ((value (read-string "Value of prefixs: ")))
(insert "prefixs = '" value "'"))
(backward-char 1)
)
(defun pwcond-prefixt ()
(interactive)
(let ((value (read-string "Value of prefixt: ")))
(insert "prefixt = '" value "'"))
(backward-char 1)
)
(defun pwcond-recover ()
(interactive)
(let ((value (read-string "Value of recover: ")))
(insert "recover = " value))
)
(defun pwcond-save_file ()
(interactive)
(let ((value (read-file-name "Value of save_file: ")))
(insert "save_file = '" value "'"))
(backward-char 1)
)
(defun pwcond-start_e ()
(interactive)
(let ((value (read-string "Value of start_e: ")))
(insert "start_e = " value))
)
(defun pwcond-start_k ()
(interactive)
(let ((value (read-string "Value of start_k: ")))
(insert "start_k = " value))
)
(defun pwcond-tk_plot ()
(interactive)
(let ((value (read-string "Value of tk_plot: ")))
(insert "tk_plot = " value))
)
(defun pwcond-tran_file ()
(interactive)
(let ((value (read-file-name "Value of tran_file: ")))
(insert "tran_file = '" value "'"))
(backward-char 1)
)
(defun pwcond-tran_prefix ()
(interactive)
(let ((value (read-string "Value of tran_prefix: ")))
(insert "tran_prefix = '" value "'"))
(backward-char 1)
)
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;;
;; lanczos- namelists functions ...
;;
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
(defun lanczos-LR_CONTROL ()
(interactive)
(insert "&LR_CONTROL")
(newline 2)
(insert "/")
(forward-line -1)
)
(defun lanczos-LR_INPUT ()
(interactive)
(insert "&LR_INPUT")
(newline 2)
(insert "/")
(forward-line -1)
)
(defun lanczos-LR_POST ()
(interactive)
(insert "&LR_POST")
(newline 2)
(insert "/")
(forward-line -1)
)
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;;
;; lanczos- namelist's variables functions ...
;;
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
(defun lanczos-beta_gamma_z_prefix ()
(interactive)
(let ((value (read-string "Value of beta_gamma_z_prefix: ")))
(insert "beta_gamma_z_prefix = '" value "'"))
(backward-char 1)
)
(defun lanczos-charge_response ()
(interactive)
(let ((value (read-string "Value of charge_response: ")))
(insert "charge_response = " value))
)
(defun lanczos-d0psi_rs ()
(interactive)
(let ((value (read-string "Value of d0psi_rs: ")))
(insert "d0psi_rs = " value))
)
(defun lanczos-disk_io ()
(interactive)
(let ((value (read-string "Value of disk_io: ")))
(insert "disk_io = '" value "'"))
(backward-char 1)
)
(defun lanczos-epsil ()
(interactive)
(let ((value (read-string "Value of epsil: ")))
(insert "epsil = " value))
)
(defun lanczos-ipol ()
(interactive)
(let ((value (read-string "Value of ipol: ")))
(insert "ipol = " value))
)
(defun lanczos-itermax ()
(interactive)
(let ((value (read-string "Value of itermax: ")))
(insert "itermax = " value))
)
(defun lanczos-lr_verbosity ()
(interactive)
(let ((value (read-string "Value of lr_verbosity: ")))
(insert "lr_verbosity = " value))
)
(defun lanczos-lrpa ()
(interactive)
(let ((value (read-string "Value of lrpa: ")))
(insert "lrpa = " value))
)
(defun lanczos-lshift_d0psi ()
(interactive)
(let ((value (read-string "Value of lshift_d0psi: ")))
(insert "lshift_d0psi = " value))
)
(defun lanczos-ltammd ()
(interactive)
(let ((value (read-string "Value of ltammd: ")))
(insert "ltammd = " value))
)
(defun lanczos-n_ipol ()
(interactive)
(let ((value (read-string "Value of n_ipol: ")))
(insert "n_ipol = " value))
)
(defun lanczos-no_hxc ()
(interactive)
(let ((value (read-string "Value of no_hxc: ")))
(insert "no_hxc = " value))
)
(defun lanczos-omeg ()
(interactive)
(let ((value (read-string "Value of omeg: ")))
(insert "omeg = " value))
)
(defun lanczos-outdir ()
(interactive)
(let ((value (read-directory-name "Value of outdir: ")))
(insert "outdir = '" value "'"))
(backward-char 1)
)
(defun lanczos-plot_type ()
(interactive)
(let ((value (read-string "Value of plot_type: ")))
(insert "plot_type = " value))
)
(defun lanczos-prefix ()
(interactive)
(let ((value (read-string "Value of prefix: ")))
(insert "prefix = '" value "'"))
(backward-char 1)
)
(defun lanczos-pseudo_hermitian ()
(interactive)
(let ((value (read-string "Value of pseudo_hermitian: ")))
(insert "pseudo_hermitian = " value))
)
(defun lanczos-restart ()
(interactive)
(let ((value (read-string "Value of restart: ")))
(insert "restart = " value))
)
(defun lanczos-restart_step ()
(interactive)
(let ((value (read-string "Value of restart_step: ")))
(insert "restart_step = " value))
)
(defun lanczos-scissor ()
(interactive)
(let ((value (read-string "Value of scissor: ")))
(insert "scissor = " value))
)
(defun lanczos-title ()
(interactive)
(let ((value (read-string "Value of title: ")))
(insert "title = '" value "'"))
(backward-char 1)
)
(defun lanczos-w_t_npol ()
(interactive)
(let ((value (read-string "Value of w_T_npol: ")))
(insert "w_T_npol = " value))
)
(defun lanczos-wfcdir ()
(interactive)
(let ((value (read-directory-name "Value of wfcdir: ")))
(insert "wfcdir = '" value "'"))
(backward-char 1)
)
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;;
;; davidson- namelists functions ...
;;
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
(defun davidson-LR_DAV ()
(interactive)
(insert "&LR_DAV")
(newline 2)
(insert "/")
(forward-line -1)
)
(defun davidson-LR_INPUT ()
(interactive)
(insert "&LR_INPUT")
(newline 2)
(insert "/")
(forward-line -1)
)
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;;
;; davidson- namelist's variables functions ...
;;
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
(defun davidson-broadening ()
(interactive)
(let ((value (read-string "Value of broadening: ")))
(insert "broadening = " value))
)
(defun davidson-d0psi_rs ()
(interactive)
(let ((value (read-string "Value of d0psi_rs: ")))
(insert "d0psi_rs = " value))
)
(defun davidson-disk_io ()
(interactive)
(let ((value (read-string "Value of disk_io: ")))
(insert "disk_io = '" value "'"))
(backward-char 1)
)
(defun davidson-finish ()
(interactive)
(let ((value (read-string "Value of finish: ")))
(insert "finish = " value))
)
(defun davidson-if_dft_spectrum ()
(interactive)
(let ((value (read-string "Value of if_dft_spectrum: ")))
(insert "if_dft_spectrum = " value))
)
(defun davidson-if_random_init ()
(interactive)
(let ((value (read-string "Value of if_random_init: ")))
(insert "if_random_init = " value))
)
(defun davidson-lplot_drho ()
(interactive)
(let ((value (read-string "Value of lplot_drho: ")))
(insert "lplot_drho = " value))
)
(defun davidson-lr_verbosity ()
(interactive)
(let ((value (read-string "Value of lr_verbosity: ")))
(insert "lr_verbosity = " value))
)
(defun davidson-lshift_d0psi ()
(interactive)
(let ((value (read-string "Value of lshift_d0psi: ")))
(insert "lshift_d0psi = " value))
)
(defun davidson-ltammd ()
(interactive)
(let ((value (read-string "Value of ltammd: ")))
(insert "ltammd = " value))
)
(defun davidson-max_iter ()
(interactive)
(let ((value (read-string "Value of max_iter: ")))
(insert "max_iter = " value))
)
(defun davidson-max_seconds ()
(interactive)
(let ((value (read-string "Value of max_seconds: ")))
(insert "max_seconds = " value))
)
(defun davidson-no_hxc ()
(interactive)
(let ((value (read-string "Value of no_hxc: ")))
(insert "no_hxc = " value))
)
(defun davidson-num_basis_max ()
(interactive)
(let ((value (read-string "Value of num_basis_max: ")))
(insert "num_basis_max = " value))
)
(defun davidson-num_eign ()
(interactive)
(let ((value (read-string "Value of num_eign: ")))
(insert "num_eign = " value))
)
(defun davidson-num_init ()
(interactive)
(let ((value (read-string "Value of num_init: ")))
(insert "num_init = " value))
)
(defun davidson-outdir ()
(interactive)
(let ((value (read-directory-name "Value of outdir: ")))
(insert "outdir = '" value "'"))
(backward-char 1)
)
(defun davidson-p_nbnd_occ ()
(interactive)
(let ((value (read-string "Value of p_nbnd_occ: ")))
(insert "p_nbnd_occ = " value))
)
(defun davidson-p_nbnd_virt ()
(interactive)
(let ((value (read-string "Value of p_nbnd_virt: ")))
(insert "p_nbnd_virt = " value))
)
(defun davidson-poor_of_ram ()
(interactive)
(let ((value (read-string "Value of poor_of_ram: ")))
(insert "poor_of_ram = " value))
)
(defun davidson-poor_of_ram2 ()
(interactive)
(let ((value (read-string "Value of poor_of_ram2: ")))
(insert "poor_of_ram2 = " value))
)
(defun davidson-precondition ()
(interactive)
(let ((value (read-string "Value of precondition: ")))
(insert "precondition = " value))
)
(defun davidson-prefix ()
(interactive)
(let ((value (read-string "Value of prefix: ")))
(insert "prefix = '" value "'"))
(backward-char 1)
)
(defun davidson-pseudo_hermitian ()
(interactive)
(let ((value (read-string "Value of pseudo_hermitian: ")))
(insert "pseudo_hermitian = " value))
)
(defun davidson-reference ()
(interactive)
(let ((value (read-string "Value of reference: ")))
(insert "reference = " value))
)
(defun davidson-residue_conv_thr ()
(interactive)
(let ((value (read-string "Value of residue_conv_thr: ")))
(insert "residue_conv_thr = " value))
)
(defun davidson-restart ()
(interactive)
(let ((value (read-string "Value of restart: ")))
(insert "restart = " value))
)
(defun davidson-single_pole ()
(interactive)
(let ((value (read-string "Value of single_pole: ")))
(insert "single_pole = " value))
)
(defun davidson-start ()
(interactive)
(let ((value (read-string "Value of start: ")))
(insert "start = " value))
)
(defun davidson-step ()
(interactive)
(let ((value (read-string "Value of step: ")))
(insert "step = " value))
)
(defun davidson-wfcdir ()
(interactive)
(let ((value (read-directory-name "Value of wfcdir: ")))
(insert "wfcdir = '" value "'"))
(backward-char 1)
)
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;;
;; spectrum- namelists functions ...
;;
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
(defun spectrum-LR_INPUT ()
(interactive)
(insert "&LR_INPUT")
(newline 2)
(insert "/")
(forward-line -1)
)
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;;
;; spectrum- namelist's variables functions ...
;;
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
(defun spectrum-eels ()
(interactive)
(let ((value (read-string "Value of eels: ")))
(insert "eels = " value))
)
(defun spectrum-eign_file ()
(interactive)
(let ((value (read-file-name "Value of eign_file: ")))
(insert "eign_file = '" value "'"))
(backward-char 1)
)
(defun spectrum-end ()
(interactive)
(let ((value (read-string "Value of end: ")))
(insert "end = " value))
)
(defun spectrum-epsil ()
(interactive)
(let ((value (read-string "Value of epsil: ")))
(insert "epsil = " value))
)
(defun spectrum-extrapolation ()
(interactive)
(let ((value (read-string "Value of extrapolation: ")))
(insert "extrapolation = '" value "'"))
(backward-char 1)
)
(defun spectrum-increment ()
(interactive)
(let ((value (read-string "Value of increment: ")))
(insert "increment = " value))
)
(defun spectrum-ipol ()
(interactive)
(let ((value (read-string "Value of ipol: ")))
(insert "ipol = " value))
)
(defun spectrum-itermax ()
(interactive)
(let ((value (read-string "Value of itermax: ")))
(insert "itermax = " value))
)
(defun spectrum-itermax0 ()
(interactive)
(let ((value (read-string "Value of itermax0: ")))
(insert "itermax0 = " value))
)
(defun spectrum-outdir ()
(interactive)
(let ((value (read-directory-name "Value of outdir: ")))
(insert "outdir = '" value "'"))
(backward-char 1)
)
(defun spectrum-prefix ()
(interactive)
(let ((value (read-string "Value of prefix: ")))
(insert "prefix = '" value "'"))
(backward-char 1)
)
(defun spectrum-start ()
(interactive)
(let ((value (read-string "Value of start: ")))
(insert "start = " value))
)
(defun spectrum-td ()
(interactive)
(let ((value (read-string "Value of td: ")))
(insert "td = '" value "'"))
(backward-char 1)
)
(defun spectrum-units ()
(interactive)
(let ((value (read-string "Value of units: ")))
(insert "units = " value))
)
(defun spectrum-verbosity ()
(interactive)
(let ((value (read-string "Value of verbosity: ")))
(insert "verbosity = " value))
)
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;;
;; eels- namelists functions ...
;;
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
(defun eels-LR_CONTROL ()
(interactive)
(insert "&LR_CONTROL")
(newline 2)
(insert "/")
(forward-line -1)
)
(defun eels-LR_INPUT ()
(interactive)
(insert "&LR_INPUT")
(newline 2)
(insert "/")
(forward-line -1)
)
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;;
;; eels- namelist's variables functions ...
;;
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
(defun eels-alpha_mix ()
(interactive)
(let ((value (read-string "Value of alpha_mix: ")))
(insert "alpha_mix = " value))
)
(defun eels-approximation ()
(interactive)
(let ((value (read-string "Value of approximation: ")))
(insert "approximation = '" value "'"))
(backward-char 1)
)
(defun eels-calculator ()
(interactive)
(let ((value (read-string "Value of calculator: ")))
(insert "calculator = '" value "'"))
(backward-char 1)
)
(defun eels-disk_io ()
(interactive)
(let ((value (read-string "Value of disk_io: ")))
(insert "disk_io = '" value "'"))
(backward-char 1)
)
(defun eels-end ()
(interactive)
(let ((value (read-string "Value of end: ")))
(insert "end = " value))
)
(defun eels-epsil ()
(interactive)
(let ((value (read-string "Value of epsil: ")))
(insert "epsil = " value))
)
(defun eels-increment ()
(interactive)
(let ((value (read-string "Value of increment: ")))
(insert "increment = " value))
)
(defun eels-itermax ()
(interactive)
(let ((value (read-string "Value of itermax: ")))
(insert "itermax = " value))
)
(defun eels-lr_verbosity ()
(interactive)
(let ((value (read-string "Value of lr_verbosity: ")))
(insert "lr_verbosity = " value))
)
(defun eels-outdir ()
(interactive)
(let ((value (read-directory-name "Value of outdir: ")))
(insert "outdir = '" value "'"))
(backward-char 1)
)
(defun eels-prefix ()
(interactive)
(let ((value (read-string "Value of prefix: ")))
(insert "prefix = '" value "'"))
(backward-char 1)
)
(defun eels-pseudo_hermitian ()
(interactive)
(let ((value (read-string "Value of pseudo_hermitian: ")))
(insert "pseudo_hermitian = " value))
)
(defun eels-q1 ()
(interactive)
(let ((value (read-string "Value of q1: ")))
(insert "q1 = " value))
)
(defun eels-q2 ()
(interactive)
(let ((value (read-string "Value of q2: ")))
(insert "q2 = " value))
)
(defun eels-q3 ()
(interactive)
(let ((value (read-string "Value of q3: ")))
(insert "q3 = " value))
)
(defun eels-restart ()
(interactive)
(let ((value (read-string "Value of restart: ")))
(insert "restart = " value))
)
(defun eels-restart_step ()
(interactive)
(let ((value (read-string "Value of restart_step: ")))
(insert "restart_step = " value))
)
(defun eels-start ()
(interactive)
(let ((value (read-string "Value of start: ")))
(insert "start = " value))
)
(defun eels-units ()
(interactive)
(let ((value (read-string "Value of units: ")))
(insert "units = " value))
)
(provide 'qe-funcs)
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