mirror of https://gitlab.com/QEF/q-e.git
Patch by Leopold Talirz fixing problem with empty &inputpp section
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13230 c92efa57-630b-4861-b058-cf58834340f0
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giannozz
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1695899967
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@ -91,7 +91,7 @@ input_description -distribution {Quantum Espresso} -package PWscf -program pp.x
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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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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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@ -107,15 +107,15 @@ input_description -distribution {Quantum Espresso} -package PWscf -program pp.x
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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
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18 = The exchange and correlation magnetic field in
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the noncollinear case
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19 = Reduced density gradient
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19 = Reduced density gradient
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(J. Chem. Theory Comput. 7, 625 (2011))
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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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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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@ -159,8 +159,8 @@ input_description -distribution {Quantum Espresso} -package PWscf -program pp.x
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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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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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@ -186,7 +186,6 @@ input_description -distribution {Quantum Espresso} -package PWscf -program pp.x
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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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i.e. compute ILDOS from @ref emin to @ref emax
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}
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}
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@ -196,8 +195,8 @@ input_description -distribution {Quantum Espresso} -package PWscf -program pp.x
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info {
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broadening of energy levels for LDOS (in eV).
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Defaults to broadening specified for electronic smearing
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of the calculation.
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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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@ -220,20 +219,22 @@ input_description -distribution {Quantum Espresso} -package PWscf -program pp.x
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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: k-point to be plotted
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LSDA: k-point and spin polarization to be plotted
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(spin-up and spin-down correspond to different k-points!)
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When both kpoint(1) and kpoint(2) are specified, all
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kpoints in the range [kpoint(1),kpoint(2)] are plotted.
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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 to be plotted
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LSDA:
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k-point and spin polarization to be plotted
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(spin-up and spin-down correspond to different k-points!)
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When both kpoint(1) and kpoint(2) are specified, all
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kpoints in the range [kpoint(1),kpoint(2)] are plotted.
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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 to be plotted .
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band to be plotted.
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When both kband(1) and kband(2) are specified, all
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bands in the range [kband(1),kband(2)] are plotted.
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}
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@ -246,23 +247,23 @@ input_description -distribution {Quantum Espresso} -package PWscf -program pp.x
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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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default 0
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status OPTIONAL
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info {
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Noncollinear case only:
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plot the contribution of the given state to the charge
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or to the magnetization along the direction 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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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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When both spin_component(1) and spin_component(2) are specified, all
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components in the range [spin_component(1),spin_component(2)] are
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plotted.
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When both spin_component(1) and spin_component(2) are specified,
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all components in the range [spin_component(1),spin_component(2)]
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are plotted.
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}
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}
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}
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@ -345,7 +346,7 @@ input_description -distribution {Quantum Espresso} -package PWscf -program pp.x
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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
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the number of data files to read
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}
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}
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@ -16,6 +16,12 @@ SUBROUTINE chdens (plot_files,plot_num)
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! into a file format suitable for plotting
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!-----------------------------------------------------------------------
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!
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! If plot_files (the list of intermediate quantities) isn't empty, one
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! output file is written per entry.
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!
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! If plot_files is empty, files are read from the filepp input variable
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! and one output file is written.
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!
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! DESCRIPTION of the INPUT: see file INPUT_PP in Doc/
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!
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USE kinds, ONLY : dp
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@ -43,7 +49,6 @@ SUBROUTINE chdens (plot_files,plot_num)
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USE wavefunctions_module, ONLY: psic
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IMPLICIT NONE
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!CHARACTER (len=256), INTENT(in) :: filplot
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CHARACTER (len=256), DIMENSION(:), ALLOCATABLE, INTENT(in) :: plot_files
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!
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! If plot_num=-1 the dimensions and structural data are read from the charge
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@ -63,7 +68,9 @@ SUBROUTINE chdens (plot_files,plot_num)
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real(DP), ALLOCATABLE :: aux(:)
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CHARACTER (len=256) :: fileout, fileout_tmp
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CHARACTER (len=256) :: fileout
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CHARACTER (len=256), ALLOCATABLE :: output_files(:)
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LOGICAL :: luse_filepp
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CHARACTER (len=13), DIMENSION(0:7) :: formatname = &
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(/ 'gnuplot ', &
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'contour.x ', &
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@ -93,6 +100,7 @@ SUBROUTINE chdens (plot_files,plot_num)
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! rho or polarization in G space
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LOGICAL :: fast3d, isostm_flag
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NAMELIST /plot/ &
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nfile, filepp, weight, iflag, e1, e2, e3, nx, ny, nz, x0, &
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radius, output_format, fileout, interpolation, &
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@ -102,7 +110,7 @@ SUBROUTINE chdens (plot_files,plot_num)
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! set the DEFAULT values
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!
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nfile = 1
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filepp(1) = plot_files(1)
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filepp(1) = ' '
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weight(1) = 1.0d0
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iflag = 0
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radius = 1.0d0
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@ -167,6 +175,8 @@ SUBROUTINE chdens (plot_files,plot_num)
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CALL infomsg ('chdens', 'output format not set, exiting' )
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RETURN
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ENDIF
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!
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! check for number of files
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!
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@ -175,9 +185,40 @@ SUBROUTINE chdens (plot_files,plot_num)
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IF (nfile > 1 .AND. SIZE(plot_files) > 1) THEN
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CALL errore ('chdens ', &
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"can't mix nfile > 1 with specifying multiple plots", 1)
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"can't mix nfile > 1 with multiple output files", 1)
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ENDIF
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!
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! prepare input and output files to read
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!
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IF (SIZE(plot_files) == 0) THEN
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! if no intermediate quantities have been produced by pp.x,
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! we use filepp
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luse_filepp = .TRUE.
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ALLOCATE(output_files(1))
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output_files(1) = fileout
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ELSEIF (SIZE(plot_Files) == 1) THEN
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! if one intermediate quantity was produced by pp.x,
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! we use it as input
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filepp(1) = plot_files(1)
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luse_filepp = .TRUE.
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ALLOCATE(output_files(1))
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output_files(1) = fileout
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ELSE
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! if several intermediate quantities were produced by pp.x,
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! we use them as input and adapt the output filenames accordingly
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luse_filepp = .FALSE.
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ALLOCATE(output_files(SIZE(plot_files)))
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DO iplot=1,SIZE(plot_files)
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WRITE(output_files(iplot),"(A,A)") TRIM(plot_files(iplot)), TRIM(fileout)
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ENDDO
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ENDIF
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! check for iflag
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IF (iflag <= 1) THEN
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@ -289,14 +330,12 @@ SUBROUTINE chdens (plot_files,plot_num)
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CALL fft_type_allocate ( dffts, at, bg, gcutms, intra_bgrp_comm)
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ENDIF
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fileout_tmp = fileout
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! Plotting all files in plot_files
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DO iplot=1, SIZE(plot_files)
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IF (SIZE(plot_files) > 1) THEN
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filepp(1) = plot_files(iplot)
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WRITE(fileout,"(A,A)") TRIM(plot_files(iplot)), TRIM(fileout_tmp)
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ENDIF
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! Looping over output files to be written
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DO iplot=1, SIZE(output_files)
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fileout = output_files(iplot)
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IF (.NOT. luse_filepp) filepp(1) = plot_files(iplot)
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ALLOCATE (rhor(dfftp%nr1x*dfftp%nr2x*dfftp%nr3x))
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ALLOCATE (rhos(dfftp%nr1x*dfftp%nr2x*dfftp%nr3x))
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@ -567,6 +606,7 @@ SUBROUTINE chdens (plot_files,plot_num)
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DEALLOCATE(tau)
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DEALLOCATE(ityp)
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IF (ALLOCATED(output_files)) DEALLOCATE(output_files)
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END SUBROUTINE chdens
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!
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@ -13,9 +13,11 @@ CONTAINS
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SUBROUTINE extract (plot_files,plot_num)
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!-----------------------------------------------------------------------
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!
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! This subroutine reads the data for the output file produced by pw.x
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! extracts and calculates the desired quantity (rho, V, ...)
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! writes it to a file for further processing or plotting
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! Reads data produced by pw.x, computes the desired quantity (rho, V, ...)
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! and writes it to a file (or multiple files) for further processing or
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! plotting
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!
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! On return, plot_files contains a list of all written files.
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!
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! DESCRIPTION of the INPUT: see file Doc/INPUT_PP
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!
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@ -123,7 +125,10 @@ SUBROUTINE extract (plot_files,plot_num)
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!
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! no task specified: do nothing and return
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!
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IF (plot_num == -1) RETURN
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IF (plot_num == -1) THEN
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ALLOCATE( plot_files(0) )
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RETURN
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ENDIF
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!
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IF (plot_num < 0 .or. plot_num > 21) CALL errore ('postproc', &
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'Wrong plot_num', abs (plot_num) )
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