*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST ***

------------------------------------------------------------------------
INPUT FILE DESCRIPTION

Program: pprism.x / PWscf / Quantum ESPRESSO (version: 7.4)
------------------------------------------------------------------------


Purpose of pprism.x: data analysis and plotting for 3D-RISM or Laue-RISM.

The code performs two steps:

(1) reads the output file produced by pw.x, extract and calculate
    solvent's quantities (solvent charge, solvent potential, ...)

(2) writes solvent's quantities to file in a suitable format for
    various types of plotting and various plotting programs

The input data of this program is read from standard input
or from file and has the following format:

NAMELIST &INPUTPP
   containing the variables for step (1), followed by

NAMELIST &PLOT
   containing the variables for step (2)

The two steps can be performed independently. In order to perform
only step (2), leave namelist &INPUTPP blank. In order to perform
only step (1), do not specify namelist &PLOT

Intermediate results from step 1 can be saved to disk (see
variable "filplot" in &INPUTPP) and later read in step 2.
Since the file with intermediate results is formatted, it
can be safely transferred to a different machine.

All output quantities are in ATOMIC (RYDBERG) UNITS unless
otherwise explicitly specified.



========================================================================
NAMELIST: &INPUTPP

   +--------------------------------------------------------------------
   Variable:       prefix
   
   Type:           CHARACTER
   Default:        'pwscf'
   Description:    prefix of files saved by program pw.x
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       outdir
   
   Type:           CHARACTER
   Description:    directory containing the input data, i.e. the same as in pw.x
   Default:        value of the ESPRESSO_TMPDIR environment variable if set;
                   current directory ('./') otherwise
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       filplot
   
   Type:           CHARACTER
   Default:        ""prefix"".pprism
   Description:    file "filplot" contains solvent's quantities
                   (can be saved for further processing)
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       lpunch
   
   Type:           LOGICAL
   Default:        .FALSE.
   Description:    punch solvent's quantities to "fileplot", or not
   +--------------------------------------------------------------------
   
===END OF NAMELIST======================================================


========================================================================
NAMELIST: &PLOT

   +--------------------------------------------------------------------
   Variable:       iflag
   
   Type:           INTEGER
   Status:         REQUIRED
   Description:    0 1D plot of the spherical average
                   1 1D plot
                   2 2D plot
                   3 3D plot
                   4 2D polar plot on a sphere
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       output_format
   
   Type:           INTEGER
   Status:         REQUIRED
   Description:    (ignored on 1D plot)
                   
                   0  = format suitable for gnuplot   (1D)
                   
                   1  = obsolete format no longer supported
                   
                   2  = format suitable for plotrho   (2D)
                   
                   3  = format suitable for XCRYSDEN  (2D or user-supplied 3D region)
                   
                   4  = obsolete format no longer supported
                   
                   5  = format suitable for XCRYSDEN  (3D, using entire FFT grid)
                   
                   6  = format as gaussian cube file  (3D)
                        (can be read by many programs)
                   
                   7  = format suitable for gnuplot   (2D) x, y, f(x,y)
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       fileout
   
   Type:           CHARACTER
   Default:        ""prefix"".3drism
   Description:    name of the file to which the plot is written
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       interpolation
   
   Type:           CHARACTER
   Default:        'fourier'
   Description:   
                   Type of interpolation:
                        'fourier'
    
                   'bspline' :
                        (EXPERIMENTAL)
   +--------------------------------------------------------------------
   
   ________________________________________________________________________
   * IF iflag = 0 : 
   
      THE FOLLOWING VARIABLES ARE REQUIRED:
      
      +--------------------------------------------------------------------
      Variable:       x0(i), i=1,3
      
      Type:           REAL
      Description:    3D vector, origin of the line
                      (in alat units)
      +--------------------------------------------------------------------
      
      +--------------------------------------------------------------------
      Variable:       nx
      
      Type:           INTEGER
      Description:    number of radial grids
      +--------------------------------------------------------------------
      
      +--------------------------------------------------------------------
      Variable:       lebedev
      
      Type:           INTEGER
      Description:    number of spherical grids of Lebedev quadrature
                      (only for "interpolation" = 'bspline')
      +--------------------------------------------------------------------
      
       
   * ELSE IF iflag = 1 : 
   
      THE FOLLOWING VARIABLES ARE REQUIRED:
      
      +--------------------------------------------------------------------
      Variable:       e1(i), i=1,3
      
      Type:           REAL
      Description:    3D vector which determines the plotting line
                      (in alat units)
      +--------------------------------------------------------------------
      
      +--------------------------------------------------------------------
      Variable:       x0(i), i=1,3
      
      Type:           REAL
      Description:    3D vector, origin of the line (in alat units)
      +--------------------------------------------------------------------
      
      +--------------------------------------------------------------------
      Variable:       nx
      
      Type:           INTEGER
      Description:    number of points in the line:
                      
                      rho(i) = rho( x0 + e1 * (i-1)/(nx-1) ), i=1, nx
      +--------------------------------------------------------------------
      
       
   * ELSE IF iflag = 2 : 
   
      THE FOLLOWING VARIABLES ARE REQUIRED:
      
      +--------------------------------------------------------------------
      Variables:      e1(i), e2(i), i=1,3
      
      Type:           REAL
      Description:    3D vectors which determine the plotting plane (in alat units)
                      
                      BEWARE: e1 and e2 must be orthogonal
      +--------------------------------------------------------------------
      
      +--------------------------------------------------------------------
      Variable:       x0(i), i=1,3
      
      Type:           REAL
      Description:    3D vector, origin of the plane (in alat units)
      +--------------------------------------------------------------------
      
      +--------------------------------------------------------------------
      Variables:      nx, ny
      
      Type:           INTEGER
      Description:    Number of points in the plane:
                      
                      rho(i,j) = rho( x0 + e1 * (i-1)/(nx-1)
                                 + e2 * (j-1)/(ny-1) ), i=1,nx ; j=1,ny
      +--------------------------------------------------------------------
      
       
   * ELSE IF iflag = 3 : 
   
      THE FOLLOWING VARIABLES ARE OPTIONAL:
      
      +--------------------------------------------------------------------
      Variables:      e1(i), e2(i), e3(i), i=1,3
      
      Type:           REAL
      Description:    3D vectors which determine the plotting parallelepiped
                      (if present, must be orthogonal)
                      
                      "e1", "e2", and "e3" are in alat units !
      +--------------------------------------------------------------------
      
      +--------------------------------------------------------------------
      Variable:       x0(i), i=1,3
      
      Type:           REAL
      Description:    3D vector, origin of the parallelepiped
                      
                      "x0" is in alat units !
      +--------------------------------------------------------------------
      
      +--------------------------------------------------------------------
      Variables:      nx, ny, nz
      
      Type:           INTEGER
      Description:    Number of points in the parallelepiped:
                      
                      rho(i,j,k) = rho( x0 + e1 * (i-1)/nx
                                       + e2 * (j-1)/ny
                                       + e3 * (k-1)/nz ),
                                  i = 1, nx ; j = 1, ny ; k = 1, nz
                      
                      - If "output_format" = 3 (XCRYSDEN), the above variables
                        are used to determine the grid to plot.
                      
                      - If "output_format" = 5 (XCRYSDEN), the above variables
                        are ignored, the entire FFT grid is written in the
                        XCRYSDEN format - works for any crystal axis (VERY FAST)
                      
                      - If "e1", "e2", "e3", "x0" are present,
                        and "e1", "e2", "e3" are parallel to xyz
                        and parallel to crystal axis, a subset of the FFT
                        grid that approximately covers the parallelepiped
                        defined by "e1", "e2", "e3", "x0", is
                        written - untested, might be obsolete
                      
                      - Otherwise, the required 3D grid is generated from the
                        Fourier components (may be VERY slow)
      +--------------------------------------------------------------------
      
       
   * ELSE IF iflag = 4 : 
   
      THE FOLLOWING VARIABLES ARE REQUIRED:
      
      +--------------------------------------------------------------------
      Variable:       radius
      
      Type:           REAL
      Description:    Radius of the sphere (alat units), centered at (0,0,0)
      +--------------------------------------------------------------------
      
      +--------------------------------------------------------------------
      Variables:      nx, ny
      
      Type:           INTEGER
      Description:    Number of points in the polar plane:
                      
                      phi(i)   = 2 pi * (i - 1)/(nx-1), i=1, nx
                      theta(j) =   pi * (j - 1)/(ny-1), j=1, ny
      +--------------------------------------------------------------------
      
       
   ENDIF
   ________________________________________________________________________
   
===END OF NAMELIST======================================================


This file has been created by helpdoc utility on Wed Oct 16 19:25:54 CEST 2024
