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Fix acceptance probability.

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vijay 2021-10-21 09:28:13 +02:00 committed by GitHub
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@ -1429,7 +1429,7 @@ gfortran hydrogen.f90 qmc_stats.f90 qmc_uniform.f90 -o qmc_uniform
1) Evaluate the local energy at $\mathbf{r}_n$ and accumulate it
2) Compute a new position $\mathbf{r'} = \mathbf{r}_n + \delta L\, \mathbf{u}$
3) Evaluate $\Psi(\mathbf{r}')$ at the new position
4) Compute the ratio $A = \frac{\left|\Psi(\mathbf{r'})\right|^2}{\left|\Psi(\mathbf{r}_{n})\right|^2}$
4) Compute the ratio $A = min\{1,\frac{\left|\Psi(\mathbf{r'})\right|^2}{\left|\Psi(\mathbf{r}_{n})\right|^2}\}$
5) Draw a uniform random number $v \in [0,1]$
6) if $v \le A$, accept the move : set $\mathbf{r}_{n+1} = \mathbf{r'}$
7) else, reject the move : set $\mathbf{r}_{n+1} = \mathbf{r}_n$