mirror of https://gitlab.com/QEF/q-e.git
315 lines
12 KiB
Plaintext
315 lines
12 KiB
Plaintext
*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST ***
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------------------------------------------------------------------------
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INPUT FILE DESCRIPTION
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Program: pprism.x / PWscf / Quantum ESPRESSO (version: 7.3.1)
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------------------------------------------------------------------------
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Purpose of pprism.x: data analysis and plotting for 3D-RISM or Laue-RISM.
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The code performs two steps:
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(1) reads the output file produced by pw.x, extract and calculate
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solvent's quantities (solvent charge, solvent potential, ...)
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(2) writes solvent's quantities 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 &INPUTPP
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containing the variables for step (1), followed by
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NAMELIST &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 &INPUTPP blank. In order to perform
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only step (1), do not specify namelist &PLOT
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Intermediate results from step 1 can be saved to disk (see
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variable "filplot" in &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.
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All output quantities are in ATOMIC (RYDBERG) UNITS unless
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otherwise explicitly specified.
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========================================================================
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NAMELIST: &INPUTPP
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+--------------------------------------------------------------------
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Variable: prefix
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Type: CHARACTER
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Default: 'pwscf'
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Description: prefix of files saved by program pw.x
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: outdir
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Type: CHARACTER
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Description: directory containing the input data, i.e. the same as in pw.x
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Default: value of the 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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Variable: filplot
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Type: CHARACTER
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Default: ""prefix"".pprism
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Description: file "filplot" contains solvent's quantities
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(can be saved for further processing)
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: lpunch
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Type: LOGICAL
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Default: .FALSE.
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Description: punch solvent's quantities to "fileplot", or not
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+--------------------------------------------------------------------
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===END OF NAMELIST======================================================
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========================================================================
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NAMELIST: &PLOT
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+--------------------------------------------------------------------
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Variable: iflag
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Type: INTEGER
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Status: REQUIRED
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Description: 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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Variable: output_format
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Type: INTEGER
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Status: REQUIRED
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Description: (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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Variable: fileout
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Type: CHARACTER
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Default: ""prefix"".3drism
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Description: name of the file to which the plot is written
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: interpolation
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Type: CHARACTER
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Default: 'fourier'
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Description:
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Type of interpolation:
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'fourier'
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'bspline' :
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(EXPERIMENTAL)
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+--------------------------------------------------------------------
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________________________________________________________________________
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* IF iflag = 0 :
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THE FOLLOWING VARIABLES ARE REQUIRED:
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+--------------------------------------------------------------------
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Variable: x0(i), i=1,3
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Type: REAL
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Description: 3D vector, origin of the line
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(in alat units)
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: nx
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Type: INTEGER
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Description: number of radial grids
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: lebedev
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Type: INTEGER
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Description: number of spherical grids of Lebedev quadrature
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(only for "interpolation" = 'bspline')
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+--------------------------------------------------------------------
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* ELSE IF iflag = 1 :
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THE FOLLOWING VARIABLES ARE REQUIRED:
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+--------------------------------------------------------------------
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Variable: e1(i), i=1,3
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Type: REAL
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Description: 3D vector which determines the plotting line
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(in alat units)
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: x0(i), i=1,3
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Type: REAL
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Description: 3D vector, origin of the line (in alat units)
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: nx
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Type: INTEGER
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Description: 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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* ELSE IF iflag = 2 :
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THE FOLLOWING VARIABLES ARE REQUIRED:
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+--------------------------------------------------------------------
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Variables: e1(i), e2(i), i=1,3
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Type: REAL
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Description: 3D vectors which determine the plotting plane (in alat units)
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BEWARE: e1 and e2 must be orthogonal
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: x0(i), i=1,3
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Type: REAL
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Description: 3D vector, origin of the plane (in alat units)
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variables: nx, ny
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Type: INTEGER
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Description: 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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* ELSE IF iflag = 3 :
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THE FOLLOWING VARIABLES ARE OPTIONAL:
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+--------------------------------------------------------------------
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Variables: e1(i), e2(i), e3(i), i=1,3
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Type: REAL
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Description: 3D vectors which determine the plotting parallelepiped
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(if present, must be orthogonal)
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"e1", "e2", and "e3" are in alat units !
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: x0(i), i=1,3
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Type: REAL
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Description: 3D vector, origin of the parallelepiped
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"x0" is in alat units !
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variables: nx, ny, nz
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Type: INTEGER
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Description: 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 "output_format" = 3 (XCRYSDEN), the above variables
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are used to determine the grid to plot.
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- If "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 "e1", "e2", "e3", "x0" are present,
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and "e1", "e2", "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 "e1", "e2", "e3", "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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* ELSE IF iflag = 4 :
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THE FOLLOWING VARIABLES ARE REQUIRED:
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+--------------------------------------------------------------------
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Variable: radius
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Type: REAL
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Description: Radius of the sphere (alat units), centered at (0,0,0)
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variables: nx, ny
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Type: INTEGER
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Description: 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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ENDIF
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________________________________________________________________________
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===END OF NAMELIST======================================================
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This file has been created by helpdoc utility on Fri Dec 15 09:55:21 CET 2023
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