From: Ulf L. <ulf...@de...> - 2011-03-28 08:39:37
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On Fri, 2011-03-25 at 21:05 +0800, Jijun Xu wrote: > I downloaded the wavepacket software package from sourceforge. The > package is very excellent. I tried to study it and use it. But I > encountered a problem, how can i store the wave function every step > when I use qm_propa to calculate the time-dependent equation. I read > the manual, and tried to add > "psi.save.export=true;psi.save.dir='dir';psi.save.file='file.dat';psi.save.step=n" in the initialize.m, but the program cannot run normally. > would you mind give me suggestion? Thanks for your help! >From the top of my head, what I can think of: 1. Does the directory 'dir' exist? I just checked that you should get an error if not. 2. Is there enough space left? 3. psi.save.file does not require the suffix '.dat', this is appended by the program. If you use Windows, it might get confused about two dots in a file name, but this is more of a speculation. 4. The product (total number of grid points) * psi.save.step * 16 should be smaller than your total memory in bytes (maybe smaller than half of your memory, but that depends on some details of Matlab's memory management that I do not know), because Wavepacket first accumulates all the saved wave functions in memory before writing them out. However, with normal setups (swap space), not doing this should "only" lead to a horrible performance, not to an error. If these quick suggestions do not help, then I would ask you to provide a bit more information: a) Which WavePacket version do you use? b) What exactly is the problem. If there is an error message, what is the error message? c) Does the problem also occur if you take one of the small demos, for example, Demos/HarmOscillator/Gaussian_1D/1, and add saving? d) If you used a custom setup, could you send me the files that are required to run the calculation? Ulf |