*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST *** ------------------------------------------------------------------------ INPUT FILE DESCRIPTION Program: pprism.x / PWscf / Quantum ESPRESSO (version: 7.5) ------------------------------------------------------------------------ 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 Sep 03 14:28:59 CEST 2025