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dump_density_or_orbital_values_cube [2020/06/15 14:57] – qianli | dump_density_or_orbital_values_cube [2024/01/08 13:24] (current) – external edit 127.0.0.1 | ||
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+ | ====== Dump density or orbital values (CUBE) ====== | ||
+ | '' | ||
+ | |||
+ | calls a module which dumps the values of various properties on a spatial parallelopipedal grid to an external file. The purpose is to allow plotting of orbitals, densities and other quantities by external programs. The format of the file is intended to be the same as that produced by other programs. | ||
+ | |||
+ | * **// | ||
+ | * **// | ||
+ | * **$n_1$, | ||
+ | |||
+ | By default, the last density computed is evaluated on the grid, and written to // | ||
+ | |||
+ | ===== STEP — setting the point spacing ===== | ||
+ | |||
+ | '' | ||
+ | // | ||
+ | |||
+ | ===== DENSITY — source of density ===== | ||
+ | |||
+ | '' | ||
+ | '' | ||
+ | '' | ||
+ | |||
+ | Compute the density and, optionally, its gradient and laplacian. // | ||
+ | |||
+ | Example: | ||
+ | |||
+ | < | ||
+ | {multi; | ||
+ | {cube, | ||
+ | {cube, | ||
+ | {mrci; | ||
+ | {cube, | ||
+ | {cube, | ||
+ | </ | ||
+ | |||
+ | ===== POTENTIAL, FIELD — compute electrostatic potential or field ===== | ||
+ | |||
+ | '' | ||
+ | '' | ||
+ | |||
+ | // | ||
+ | |||
+ | ===== ORBITAL — source of orbitals ===== | ||
+ | |||
+ | '' | ||
+ | |||
+ | // | ||
+ | |||
+ | Note that the CUBE file format precludes simultaneous orbital and density dumps. | ||
+ | |||
+ | ===== AXIS — direction of grid axes ===== | ||
+ | |||
+ | '' | ||
+ | |||
+ | //x,y,z// specify the unnormalised direction cosines of one of the three axes defining the grid. Up to three '' | ||
+ | |||
+ | ===== BRAGG — spatial extent of grid ===== | ||
+ | |||
+ | Based on the direction of the coordinate axes, a parallelopiped (in the usual case of orthogonal axes, a cuboid) is constructed to contain the molecule completely. The atoms are assumed to be spherical, with an extent proportional to their Bragg radii, and the constant of proportionality can be changed from the default value using | ||
+ | |||
+ | '' | ||
+ | |||
+ | After the parallelopiped has been constructed, | ||
+ | |||
+ | ===== ORIGIN — centroid of grid ===== | ||
+ | |||
+ | '' | ||
+ | |||
+ | //x,y,z// specify the centroid of the grid. It is usually not necessary to use this option, since the default should suffice for most purposes. | ||
+ | |||
+ | ===== TITLE — user defined title ===== | ||
+ | |||
+ | '' | ||
+ | |||
+ | Set a user defined title in the cube file. | ||
+ | |||
+ | ===== DESCRIPTION — user defined description ===== | ||
+ | |||
+ | '' | ||
+ | |||
+ | Set a user defined description in the cube file. | ||
+ | |||
+ | ===== Format of cube file ===== | ||
+ | |||
+ | The formatted cube file contains the following records | ||
+ | |||
+ | * **'' | ||
+ | * **'' | ||
+ | * **'' | ||
+ | * **'' | ||
+ | * **'' | ||
+ | * **'' | ||
+ | * **'' | ||
+ | * **'' | ||
+ | In the case of a number of orbitals $m$, a separate cube file for each orbital will be written that have the file names < | ||
+ | |||
+ | In the case of the density gradient, the cube file will contain a record with a length of $3n_3$, with the three cartesian components contiguous. In the latter case the density data will be written as well to a separate cube file. The file names for the different density data are marked with the | ||
+ | extensions < | ||
+ | |||
+ | |||
+ | ===== Example ===== | ||
+ | The following example shows how cube density and orbital data can be written using the RHF density source for the water molecule: | ||
+ | <code - examples/ | ||
+ | geometry={o; | ||
+ | r=1 ang | ||
+ | theta=104 | ||
+ | rhf | ||
+ | {cube, | ||
+ | {cube, | ||
+ | {cube, | ||
+ | {cube, | ||
+ | {cube, | ||
+ | </ |