From 2c94aae72e49c8b0d0317900169b7fb0738b0456 Mon Sep 17 00:00:00 2001 From: vijay Date: Thu, 21 Oct 2021 09:28:13 +0200 Subject: [PATCH] Fix acceptance probability. --- QMC.org | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/QMC.org b/QMC.org index 22ff02a..320aefb 100644 --- a/QMC.org +++ b/QMC.org @@ -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 $\mathbf{r}_{n+1} = \mathbf{r}_n$