mirror of https://gitlab.com/QEF/q-e.git
586 lines
21 KiB
Modula-2
586 lines
21 KiB
Modula-2
input_description -distribution {Quantum Espresso} -package PWscf -program pp.x {
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toc {}
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intro {
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@b {Purpose of pp.x:} data analysis and plotting.
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The code performs two steps:
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(1) reads the output produced by @b pw.x, extracts and calculates
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the desired quantity/quantities (rho, V, ...)
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(2) writes the desired quantity to file in a suitable format for
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various types of plotting and various plotting programs
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The input data of this program is read from standard input
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or from file and has the following format:
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NAMELIST @b &INPUTPP
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containing the variables for step (1), followed by
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NAMELIST @b &PLOT
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containing the variables for step (2)
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The two steps can be performed independently. In order to perform
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only step (2), leave namelist @b &INPUTPP blank. In order to perform
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only step (1), do not specify namelist @b &PLOT
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Intermediate results from step 1 can be saved to disk (see
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variable @ref filplot in @b &INPUTPP) and later read in step 2.
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Since the file with intermediate results is formatted, it
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can be safely transferred to a different machine. This
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also allows plotting of a linear combination (for instance,
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charge differences) by saving two intermediate files and
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combining them (see variables @ref weight and @ref filepp in @b &PLOT)
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All output quantities are in ATOMIC (RYDBERG) UNITS unless
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otherwise explicitly specified.
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All charge densities integrate to the NUMBER of electrons
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not to the total charge.
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All potentials have the dimension of an energy (e*V, not V).
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}
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namelist INPUTPP {
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var prefix -type CHARACTER {
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info {
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prefix of files saved by program pw.x
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}
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}
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var outdir -type CHARACTER {
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info {
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directory containing the input data, i.e. the same as in pw.x
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}
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default {
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value of the @tt ESPRESSO_TMPDIR environment variable if set;
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current directory ('./') otherwise
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}
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}
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var filplot -type CHARACTER {
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info {
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file "filplot" contains the quantity selected by plot_num
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(can be saved for further processing)
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}
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}
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var plot_num -type INTEGER {
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info {
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Selects what to save in filplot:
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0 = electron (pseudo-)charge density
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1 = total potential V_bare + V_H + V_xc
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2 = local ionic potential V_bare
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3 = local density of states at specific energy or grid of energies
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(number of states per volume, in bohr^3, per energy unit, in Ry)
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4 = local density of electronic entropy
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5 = STM images
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Tersoff and Hamann, PRB 31, 805 (1985)
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6 = spin polarization (rho(up)-rho(down))
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7 = contribution of selected wavefunction(s) to the
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(pseudo-)charge density. For norm-conserving PPs,
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|psi|^2 (psi=selected wavefunction). Noncollinear case:
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contribution of the given state to the charge or
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to the magnetization along the direction indicated
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by spin_component (0 = charge, 1 = x, 2 = y, 3 = z )
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8 = electron localization function (ELF)
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9 = charge density minus superposition of atomic densities
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10 = integrated local density of states (ILDOS)
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from @ref emin to @ref emax (emin, emax in eV)
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if @ref emax is not specified, @ref emax=E_fermi
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11 = the V_bare + V_H potential
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12 = the sawtooth electric field potential (if present)
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13 = the noncollinear magnetization.
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17 = all-electron valence charge density
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can be performed for PAW calculations only
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requires a very dense real-space grid!
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18 = The exchange and correlation magnetic field in the noncollinear case
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19 = Reduced density gradient
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( J. Chem. Theory Comput. 7, 625 (2011), doi:10.1021/ct100641a )
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Set the isosurface between 0.3 and 0.6 to plot the
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non-covalent interactions (see also plot_num = 20)
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20 = Product of the electron density (charge) and the second
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eigenvalue of the electron-density Hessian matrix;
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used to colorize the RDG plot (plot_num = 19)
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21 = all-electron charge density (valence+core).
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For PAW calculations only; requires a very dense real-space grid.
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22 = kinetic energy density (for meta-GGA and XDM only)
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}
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}
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choose {
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when -test "plot_num=0" {
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label {
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Options for total charge (plot_num=0):
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}
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var spin_component -type INTEGER {
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default 0
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info {
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0 = total charge (default value),
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1 = spin up charge,
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2 = spin down charge.
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}
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}
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}
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elsewhen -test "plot_num=1" {
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label {
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Options for total potential (plot_num=1):
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}
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var spin_component -type INTEGER {
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default 0
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info {
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0 = spin averaged potential (default value),
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1 = spin up potential,
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2 = spin down potential.
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}
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}
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}
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elsewhen -test "plot_num=3" {
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label {
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Options for LDOS (plot_num=3):
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LDOS is plotted on grid [emin, emax] with spacing delta_e.
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}
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var emin -type REAL {
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default e_fermi
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info {
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lower boundary of energy grid (in eV).
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Defaults to Fermi energy.
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}
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}
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var emax -type REAL {
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status OPTIONAL
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info {
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upper boundary of energy grid (in eV).
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Defaults to Fermi energy.
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}
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}
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var delta_e -type REAL {
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default 0.1
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status OPTIONAL
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info {
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spacing of energy grid (in eV).
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}
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}
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var degauss_ldos -type REAL {
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default {degauss (converted to eV)}
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status OPTIONAL
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info {
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broadening of energy levels for LDOS (in eV).
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Defaults to broadening degauss specified for electronic smearing
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in pw.x calculation.
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}
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}
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}
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elsewhen -test "plot_num=5" {
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label {
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Options for STM images (plot_num=5):
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}
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var sample_bias -type REAL {
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info {
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the bias of the sample (Ry) in stm images
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}
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}
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}
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elsewhen -test "plot_num=7" {
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label {
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Options for |psi|^2 (plot_num=7):
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}
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dimension kpoint -start 1 -end 2 -type INTEGER {
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info {
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Unpolarized and noncollinear case:
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k-point(s) to be plotted
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LSDA:
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k-point(s) and spin polarization to be plotted
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(spin-up and spin-down correspond to different k-points!)
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To plot a single kpoint ikpt, specify kpoint=ikpt or kpoint(1)=ikpt
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To plot a range of kpoints [imin, imax], specify kpoint(1)=imin and kpoint(2)=imax
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}
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}
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dimension kband -start 1 -end 2 -type INTEGER {
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info {
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Band(s) to be plotted.
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To plot a single band ibnd, specify kband=ibnd or kband(1)=ibnd
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To plot a range of bands [imin, imax], specify kband(1)=imin and kband(2)=imax
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}
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}
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var lsign -type LOGICAL {
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info {
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if true and k point is Gamma, plot |psi|^2 sign(psi)
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}
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}
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dimension spin_component -start 1 -end 2 -type INTEGER {
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default 0
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status OPTIONAL
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info {
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@b {Noncollinear case only:}
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plot the contribution of the given state(s) to the charge
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or to the magnetization along the direction(s) indicated
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by spin_component:
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0 = charge (default),
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1 = x,
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2 = y,
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3 = z.
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Ignored in unpolarized or LSDA case
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To plot a single component ispin, specify spin_component=ispin or spin_component(1)=ispin
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To plot a range of components [imin, imax], specify spin_component(1)=imin and spin_component(2)=imax
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}
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}
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}
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elsewhen -test "plot_num=10" {
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label {
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Options for ILDOS (plot_num=10):
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}
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var emin -type REAL {
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info {
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lower energy boundary (in eV)
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}
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}
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var emax -type REAL {
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info {
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upper energy boundary (in eV),
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i.e. compute ILDOS from @ref emin to @ref emax
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}
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}
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var spin_component -type INTEGER {
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default 0
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info {
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for LSDA case only: plot the contribution to ILDOS of
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0 = spin-up + spin-down (default)
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1 = spin-up only
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2 = spin-down only
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}
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}
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}
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elsewhen -test "plot_num=13" {
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label {
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Options for noncollinear magnetization (plot_num=13):
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}
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var spin_component -type INTEGER {
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default 0
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info {
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0 = absolute value (default value)
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1 = x component of the magnetization
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2 = y component of the magnetization
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3 = z component of the magnetization
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}
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}
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}
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elsewhen -test "plot_num=17" {
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label {
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Options for reconstructed charge density (plot_num=17):
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}
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var spin_component -type INTEGER {
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default 0
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info {
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0 = total charge (default value),
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1 = spin up charge,
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2 = spin down charge.
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}
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}
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}
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elsewhen -test "plot_num=22" {
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label {
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Options for kinetic energy density (plot_num=22),
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LSDA case only:
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}
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var spin_component -type INTEGER {
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default 0
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info {
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0 = total density (default value),
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1 = spin up density,
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2 = spin down density.
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}
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}
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}
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#message {
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# Unfinished and untested option:
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#
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# plot_num = 14, 15, 16 polarisation along x, y, z respectively.
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# epsilon = macroscopic dielectric constant
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#}
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}
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}
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# END of namelist &INPUTPP
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# namelist PLOT
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namelist PLOT {
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var nfile -type INTEGER {
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default 1
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status OPTIONAL
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info {
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the number of data files to read
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}
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}
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group {
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dimension filepp -start 1 -end nfile -type CHARACTER {
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default { filepp(1)=filplot }
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info {
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nfile = 1 : file containing the quantity to be plotted
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nfile > 1 : see @ref weight
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}
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}
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dimension weight -start 1 -end nfile -type REAL {
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default { weight(1)=1.0 }
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info {
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weighing factors: assuming that rho(i) is the quantity
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read from filepp(i), the quantity that will be plotted is:
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weight(1)*rho(1) + weight(2)*rho(2) + weight(3)*rho(3) + ...
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}
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}
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message {
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@b BEWARE: atomic coordinates are read from the first file;
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if their number is different for different files,
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the first file must have the largest number of atoms
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}
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}
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var iflag -type INTEGER {
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info {
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0 = 1D plot of the spherical average
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1 = 1D plot
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2 = 2D plot
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3 = 3D plot
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4 = 2D polar plot on a sphere
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}
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}
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var output_format -type INTEGER {
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info {
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(ignored on 1D plot)
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0 = format suitable for gnuplot (1D)
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1 = obsolete format no longer supported
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2 = format suitable for plotrho (2D)
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3 = format suitable for XCRYSDEN (2D or user-supplied 3D region)
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4 = obsolete format no longer supported
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5 = format suitable for XCRYSDEN (3D, using entire FFT grid)
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6 = format as gaussian cube file (3D)
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(can be read by many programs)
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7 = format suitable for gnuplot (2D) x, y, f(x,y)
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}
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}
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var fileout -type CHARACTER {
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default { standard output }
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info {
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name of the file to which the plot is written
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}
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}
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var interpolation -type CHARACTER {
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default { 'fourier' }
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options {
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info {
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Type of interpolation:
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}
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opt -val 'fourier' {}
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opt -val 'bspline' { (EXPERIMENTAL) }
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}
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}
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choose {
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when -test "iflag = 0 or 1" {
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label { the following variables are REQUIRED: }
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dimension e1 -start 1 -end 3 -type REAL {
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info {
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3D vector which determines the plotting line (in alat units)
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}
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}
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dimension x0 -start 1 -end 3 -type REAL {
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info {
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3D vector, origin of the line (in alat units)
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}
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}
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var nx -type INTEGER {
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info {
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number of points in the line:
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rho(i) = rho( x0 + e1 * (i-1)/(nx-1) ), i=1, nx
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}
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}
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}
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elsewhen -test "iflag = 2" {
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label { the following variables are REQUIRED: }
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dimensiongroup -start 1 -end 3 -type REAL {
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dimension e1
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dimension e2
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info {
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3D vectors which determine the plotting plane (in alat units)
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BEWARE: @b e1 and @b e2 must be orthogonal
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}
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}
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dimension x0 -start 1 -end 3 -type REAL {
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info {
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3D vector, origin of the plane (in alat units)
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}
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}
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vargroup -type INTEGER {
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var nx
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var ny
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info {
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Number of points in the plane:
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rho(i,j) = rho( x0 + e1 * (i-1)/(nx-1)
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+ e2 * (j-1)/(ny-1) ), i=1,nx ; j=1,ny
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}
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}
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}
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elsewhen -test "iflag = 3" {
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label { the following variables are OPTIONAL: }
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dimensiongroup -start 1 -end 3 -type REAL {
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dimension e1
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dimension e2
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dimension e3
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info {
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3D vectors which determine the plotting parallelepiped
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(if present, must be orthogonal)
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@ref e1, @ref e2, and @ref e3 are in alat units !
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}
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}
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dimension x0 -start 1 -end 3 -type REAL {
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info {
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3D vector, origin of the parallelepiped
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@ref x0 is in alat units !
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}
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}
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vargroup -type INTEGER {
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var nx
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var ny
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var nz
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info {
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Number of points in the parallelepiped:
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rho(i,j,k) = rho( x0 + e1 * (i-1)/nx
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+ e2 * (j-1)/ny
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+ e3 * (k-1)/nz ),
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i = 1, nx ; j = 1, ny ; k = 1, nz
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- If @ref output_format = 3 (XCRYSDEN), the above variables
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are used to determine the grid to plot.
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- If @ref output_format = 5 (XCRYSDEN), the above variables
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are ignored, the entire FFT grid is written in the
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XCRYSDEN format - works for any crystal axis (VERY FAST)
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- If @ref e1, @ref e2, @ref e3, @ref x0 are present,
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and @ref e1, @ref e2, @ref e3 are parallel to xyz
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and parallel to crystal axis, a subset of the FFT
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grid that approximately covers the parallelepiped
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defined by @ref e1, @ref e2, @ref e3, @ref x0, is
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written - untested, might be obsolete
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- Otherwise, the required 3D grid is generated from the
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Fourier components (may be VERY slow)
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}
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}
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}
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elsewhen -test "iflag = 4" {
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label { the following variables are REQUIRED: }
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var radius -type REAL {
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info {
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Radius of the sphere (alat units), centered at (0,0,0)
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}
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}
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vargroup -type INTEGER {
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var nx
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var ny
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info {
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Number of points in the polar plane:
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phi(i) = 2 pi * (i - 1)/(nx-1), i=1, nx
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theta(j) = pi * (j - 1)/(ny-1), j=1, ny
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}
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}
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}
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}
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}
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# END of namelist PLOT
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}
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