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Update PDMC algorithm
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QMC.org
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QMC.org
@ -2393,17 +2393,18 @@ gfortran hydrogen.f90 qmc_stats.f90 vmc_metropolis.f90 -o vmc_metropolis
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The algorithm can be rather easily built on top of your VMC code:
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The algorithm can be rather easily built on top of your VMC code:
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1) Compute a new position $\mathbf{r'} = \mathbf{r}_n +
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0) Start with $W=1$
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1) Evaluate the local energy at $\mathbf{r}_{n}$ and accumulate it
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2) Compute the weight $w(\mathbf{r}_n)$
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3) Update $W$
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4) Compute a new position $\mathbf{r'} = \mathbf{r}_n +
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\delta t\, \frac{\nabla \Psi(\mathbf{r})}{\Psi(\mathbf{r})} + \chi$
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\delta t\, \frac{\nabla \Psi(\mathbf{r})}{\Psi(\mathbf{r})} + \chi$
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5) Evaluate $\Psi(\mathbf{r}')$ and $\frac{\nabla \Psi(\mathbf{r'})}{\Psi(\mathbf{r'})}$ at the new position
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6) Compute the ratio $A = \frac{T(\mathbf{r}' \rightarrow \mathbf{r}_{n}) P(\mathbf{r}')}{T(\mathbf{r}_{n} \rightarrow \mathbf{r}') P(\mathbf{r}_{n})}$
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7) Draw a uniform random number $v \in [0,1]$
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8) if $v \le A$, accept the move : set $\mathbf{r}_{n+1} = \mathbf{r'}$
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9) else, reject the move : set $\mathbf{r}_{n+1} = \mathbf{r}_n$
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Evaluate $\Psi$ and $\frac{\nabla \Psi(\mathbf{r})}{\Psi(\mathbf{r})}$ at the new position
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2) Compute the ratio $A = \frac{T(\mathbf{r}_{n+1} \rightarrow \mathbf{r}_{n}) P(\mathbf{r}_{n+1})}{T(\mathbf{r}_{n} \rightarrow \mathbf{r}_{n+1}) P(\mathbf{r}_{n})}$
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3) Draw a uniform random number $v \in [0,1]$
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4) if $v \le A$, accept the move : set $\mathbf{r}_{n+1} = \mathbf{r'}$
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5) else, reject the move : set $\mathbf{r}_{n+1} = \mathbf{r}_n$
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6) evaluate the local energy at $\mathbf{r}_{n+1}$
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7) compute the weight $w(\mathbf{r}_i)$
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8) update $W$
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Some comments are needed:
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Some comments are needed:
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