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Fixed tau_max
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QMC.org
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QMC.org
@ -2412,7 +2412,7 @@ gfortran hydrogen.f90 qmc_stats.f90 vmc_metropolis.f90 -o vmc_metropolis
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E_L(\mathbf{r}_n)$,
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E_L(\mathbf{r}_n)$,
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and the weight $W(\mathbf{r}_n)$ for the normalization
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and the weight $W(\mathbf{r}_n)$ for the normalization
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5) Update $\tau_n = \tau_{n-1} + \delta t$
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5) Update $\tau_n = \tau_{n-1} + \delta t$
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6) If $\tau_{n} > \tau_\text{max}$, the long projection time has
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6) If $\tau_{n} > \tau_\text{max}$ ($\tau_\text{max}$ is an input parameter), the long projection time has
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been reached and we can start an new trajectory from the current
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been reached and we can start an new trajectory from the current
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position: reset $W(r_n) = 1$ and $\tau_n
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position: reset $W(r_n) = 1$ and $\tau_n
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= 0$
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= 0$
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@ -2457,7 +2457,7 @@ gfortran hydrogen.f90 qmc_stats.f90 vmc_metropolis.f90 -o vmc_metropolis
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In the limit $\delta t \rightarrow 0$, you should recover the exact
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In the limit $\delta t \rightarrow 0$, you should recover the exact
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energy of H for any value of $a$, as long as the simulation is stable.
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energy of H for any value of $a$, as long as the simulation is stable.
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We choose here a time step of 0.05 a.u. and a fixed projection
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We choose here a time step of 0.05 a.u. and a fixed projection
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time $\tau$ =100 a.u.
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time $\tau_{\text{max}}$ =100 a.u.
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#+end_exercise
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#+end_exercise
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*Python*
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*Python*
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