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zdhlover(½ð±Ò+3,VIP+0):Ð»Ð»×ªÔØ£¬»¶ÓÌÖÂÛ½»Á÷
anyipeng(½ð±Ò+1,VIP+0):лл£¡good idea!
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anyipeng(½ð±Ò+1,VIP+0):лл£¡good idea!
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Äã¿ÉÒÔ½«ÄãÔÚQuantum wiseÉϵõ½µÄ²¿·ÖÌÖÂÛ½á¹û£¬½Ð´ó¼ÒÒ»ÆðÀ´Ì½ÌÖÏ¡£ For a 3D grid with real data (such as the electron density) you can for each type of plot (isosurface, volume plot, contour plot) choose how the data values will be mapped to colors in the plot. Value: The color is determined by the value of the data in each point; probably the most useful option in most cases. Magnitude: The color is determined by the absolute value of the data in each point. Sign: The color is determined by the sign of the data in each point; this make sense mostly for volume plots, or when it is of specific interest to see where the values are >0 or <0 (for instance if the data represents a difference density) For complex data (Bloch functions), there is additionally an option to color the data by the phase. In this case the "Value" option is not available, only the Magnitude of a complex number makes sense. For each option, the data values are mapped linearly onto the colormap (there are a couple of different ones available) to color the plot. The numerical max and min values of the data set are shown in the corresponding boxes (if Value is used), but by entering different values you can "zoom" in/out in color in order to highlight specific features in the data. The best way to figure out which plot that works best for your specific case is typically to play around with the options and see how the plot changes (click the Show button to see the effect). Note that for performance reasons only one volume plot can be shown at the time. AndersµÄÕâ¸ö½âÊÍÎÒ¾õµÃ»¹ÊǺÜÏêϸµÄ¡£ |
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