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The PLOTGRID is comprised mainly of three axis directions. The number of points along the x-axis of the plot is given, while the number of points along remaining axes are derived so that the points are evenly spaced.
Normally a plotgrid will be two dimensional, but three dimensional plots can also be represented.
There are also datum stored representing the kind of plot the grid is for; and if an orbital based plot is desired, the index of the orbital desired for plotting.
It is also possible to define a PLOTGRID relative to specific ATOM positions, or relative to a CRYSTAL axis system.
A plotgrid should never be used until the update routine has been called. Modules which call PLOTGRID always ensure that this is done.
There is no associated PLOTGRIDVEC type; an input data order has not been defined.
Read the center position of the plot
The default is (0,0,0)
See x_width=, y_width= or z_width= to specify the plot widths
See x_points= to specify the number of points desired on the x axis
The number of points on the remaining axes are evaluated from their widths and the condition that the points are evenly spaced.
Read the index of the center atom of the plot
To fully define all the parameters of the plotgrid, the user must supply ATOMVEC information
See the update routine
Read the desired crystal plane for plotting
This is equivalent to the z_axis= keyword
It should only be used when the kind of the is crystal
Refer to the kind= keyword
Read the kind of plot the grid represents
The default is the blank string
The allowed kinds are:
electron_density, |
laplacian_density, |
orbital_density, |
orbital, |
difference_density, |
fermi_mobility, |
crystal_error_map, |
qq_plot, |
spin_density, |
current_density, |
j_density, |
jp_density, |
jd_density, |
elf, |
electric_potential, |
solenoidal_jp |
The laplacian_density is a plot of ∇2 ρ
The difference density is a plot of ρ- ρpromol where ρpromol is evaluated as a sum of spherically averaged atomic UHF densities calculated in the same basis set
fermi_mobility is a plot of Luken's fermi mobility function
crystal_error_map is a plot of the inverse fourier synthesis of the differences between the calculated and (phased) observed structure factors of the electron density
qq_plot is a plot of the ranked sigma-normalised deviations of predicted and observed structure factor magnitudes plotted against those expected from a normal distribution; also known as an Abraham-Skeev plot
current_density and j_density are equivalent; a general complex density matrix must exist
jp_density is a plot of the paramagnetic current density
jd_density is a plot of the diamagnetic current density
elf is a plot of the electron localisation function
solenoidal_jp is a plot of the solenoidal part of the paramagnetic current density
Read the maximum cell distance for a crystal-section plot
The default is 5
This is currently only used with crystal_error_map plots.
Equivalent to maximum_cell_distance=
Equivalent to z_axis= or crystal_plane=
Read in the integer of the orbital to be used in an orbital-type plot
Must be greater than 0
Print out information about the PLOTGRID to the stdout file in human readable form
Equivalent to kind=
Read a string which describes the units of the next inputted numerical entity; that is, the next real or complex number, real or complex vector, or real or complex matrix.
The default atomic units are restored after the numerical entity has been inputted
Warning: if the next inputted datum is not a numerical entity, the new units keyword remains in force
Read in the x-axis direction of the plot
The default is (1,0,0)
Note: the default can have different interpretation in a crystal axis system
Note: if z_axis= is defined, then the x axis is orthogonalised to the entered z axis of the plot.
Read in the indices of two atoms which lie along the x-axis
To evaluate all data in the PLOTGRID some ATOMVEC information must be supplied
Refer to the update routine
Read a number with which to displace the PLOTGRID along the x-axis
The default is 0
Read in the number of points wanted along the x-axis
The default is 51
The number of points should be odd; if not, the plot grid will increase the even number by one
The number of points on the remaining axes are evaluated from their widths and the condition that the points are evenly spaced.
See y_width= or z_width= to specify the plot widths
The number of points on the y and z axes is also made to be odd; thus the center of the plot corresponds exactly to a grid point
Specify the width of the plot along the x axis
The default is 2
The value is used to calculate the spacing of the points along the x axis
The total number of points in the plot is evaluade from the remaining widths of the plot, assuming even spacing
See y_width= and z_width=
Read the direction of the y axis of the plot
The default is (0,1,0)
Note: the default can have different interpretation in a crystal axis system
Note: if the y axis is not orthogonal to the x axis, then it is orthogonalised to the x axis
Note: if z_axis= is defined, then the y axis is set to the cross product of the z axis and the orthogonalised x axis of the plot
Read in the indices of two atoms which lie along the y-axis
To evaluate all data in the PLOTGRID some ATOMVEC information must be supplied
Refer to the update routine
Read a number with which to displace the PLOTGRID along the y-axis
The default is 0
Specify the width of the plot along the y axis
The default is 2
The value is used to calculate the number of points along the y axis, and the total number of points in the grid
Refer to x_width= and x_points=
Read the direction of the z axis of the plot
The default is (0,0,1)
Note: the default can have different interpretation in a crystal axis system
If this keyword is used, the y axis is set to the cross product of the z axis and the orthogonalised x axis of the plot
Read a number with which to displace the PLOTGRID along the z-axis
The default is 0
Specify the width of the plot along the z axis
The default is 0
This is used to calculate the number of points along the z axis, and the total number of points in the grid
Refer to x_width= and x_points=