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. 'pwscf' prefix of files saved by program pw.x directory containing the input data, i.e. the same as in pw.x value of the ESPRESSO_TMPDIR environment variable if set; current directory ('./') otherwise "prefix".pprism file "filplot" contains solvent's quantities (can be saved for further processing) .FALSE. punch solvent's quantities to fileplot, or not REQUIRED 0 1D plot of the spherical average 1 1D plot 2 2D plot 3 3D plot 4 2D polar plot on a sphere REQUIRED (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) "prefix".3drism name of the file to which the plot is written 'fourier' Type of interpolation: (EXPERIMENTAL) the following variables are REQUIRED: 3D vector, origin of the line (in alat units) number of radial grids number of spherical grids of Lebedev quadrature (only for interpolation = 'bspline') the following variables are REQUIRED: 3D vector which determines the plotting line (in alat units) 3D vector, origin of the line (in alat units) number of points in the line: rho(i) = rho( x0 + e1 * (i-1)/(nx-1) ), i=1, nx the following variables are REQUIRED: 3D vectors which determine the plotting plane (in alat units) BEWARE: e1 and e2 must be orthogonal 3D vector, origin of the plane (in alat units) 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 the following variables are OPTIONAL: 3D vectors which determine the plotting parallelepiped (if present, must be orthogonal) e1, e2, and e3 are in alat units ! 3D vector, origin of the parallelepiped x0 is in alat units ! 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) the following variables are REQUIRED: Radius of the sphere (alat units), centered at (0,0,0) 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