Move to github

The news today is that I have moved my site to github pages.

Here are the reasons.

'Free' in 'free coffee'

As you know, github pages is a free service for static sites, of which a sample is blog. All you need to do are register an account on github …

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ydvr: A C++ implement of DVR method

DVR method is an important method to deal with the nuclear motion problem. In the old days, Fortran is used to write almost all the scientific computation codes. However, Fortran is dead.

Recently, people has been able to code in more powerful and popular language like Python and Matlab. That's …

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Quantum Harmonic Oscillator as a training material for young theoretical chemists

As I know, a lot of famous universities in North America and Europe train their young scientist with pretty hard jobs. It is not always the same situation here in China, oh, mainland of it.

In China, the courses are often limited to 'introduction'. Most of the professors introduce the …

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No more GOTO!

If you are working on scientific calculation, you must know FORTRAN. Hence you will meet a lot of GOTO.

I JUST HATE IT.

GOTO looks like interchange. Well, it is good for crossroad. But frankly speaking, I do not know how to drive :-(.

I read blogs saying that, if you …

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Limit memory usage of a single process

If you are a computational scientist, I mean, not matter what you are working on, deep learning, computational physics, computational chemistry, etc., and if you use C++. It is likely that you write a program to leak the momery.

It is a disaster!!! Anyone run Linux on his/her own …

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MANPATH ${MANPATH} $(manpath)

In the past, I only set the shell variable PATH to make the software compiledby me can be found.

And after I installed TeXLive 2016 I learnt how to set MANPATH, which allows me to use man to browse the manual.

But today, I find what I was doing is …

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Diffusion Monte Carlo Methods and Trial Function

For complex quantum system, the variation method is no longer useful for tho solve the problem precisely, you need a basis set of quite a large size. Quantum simulation is used in such system. Monte Carlo Method is widely used.

Recently I began to learn about these methods. Notice that …

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How to use GaussView5 via ssh

Well, it seems that a lot of people (including the past me) do not know how to use GaussView in a server. Say, it is fairly difficult to set the X server up.

Prof. Li and I want to use it. Actually, Prof. Li was going to let me help …

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Interesting details about vdW system

In a previous blog, I introduced some tiny little progressing in build a PES. But a mistake was made.

When I coded, I forget to share the common variable of bdamp. SO, IT IS PROVED AT LEAST IN THE SYSTEM I BUILT(OCS-H2) AN ANGULAR FUNCTION IS NOT NEEDED FOR …

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Damping function in Morse/Long-Range Potential Energy Model

It is a great success that the application of Morse/Long-Range (MLR) in van der Waals (vdW) complex. MLR is devloped by R. J. Le Roy et al.. You may want to use it when building you own bi-atomic system model. That's cool and you can always use betaFIT, where …

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