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Fixed tau_max

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Anthony Scemama 2021-02-04 17:26:30 +01:00
parent efb48d936f
commit 5baa6aaf74
1 changed files with 3 additions and 3 deletions
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@ -2412,7 +2412,7 @@ gfortran hydrogen.f90 qmc_stats.f90 vmc_metropolis.f90 -o vmc_metropolis
E_L(\mathbf{r}_n)$, E_L(\mathbf{r}_n)$,
and the weight $W(\mathbf{r}_n)$ for the normalization and the weight $W(\mathbf{r}_n)$ for the normalization
5) Update $\tau_n = \tau_{n-1} + \delta t$ 5) Update $\tau_n = \tau_{n-1} + \delta t$
6) If $\tau_{n} > \tau_\text{max}$, the long projection time has 6) If $\tau_{n} > \tau_\text{max}$ ($\tau_\text{max}$ is an input parameter), the long projection time has
been reached and we can start an new trajectory from the current been reached and we can start an new trajectory from the current
position: reset $W(r_n) = 1$ and $\tau_n position: reset $W(r_n) = 1$ and $\tau_n
= 0$ = 0$
@ -2457,7 +2457,7 @@ gfortran hydrogen.f90 qmc_stats.f90 vmc_metropolis.f90 -o vmc_metropolis
In the limit $\delta t \rightarrow 0$, you should recover the exact In the limit $\delta t \rightarrow 0$, you should recover the exact
energy of H for any value of $a$, as long as the simulation is stable. energy of H for any value of $a$, as long as the simulation is stable.
We choose here a time step of 0.05 a.u. and a fixed projection We choose here a time step of 0.05 a.u. and a fixed projection
time $\tau$ =100 a.u. time $\tau_{\text{max}}$ =100 a.u.
#+end_exercise #+end_exercise
*Python* *Python*
@ -2768,7 +2768,7 @@ gfortran hydrogen.f90 qmc_stats.f90 pdmc.f90 -o pdmc
And compute the ground state energy. And compute the ground state energy.
* Schedule :noexport: * Schedule :noexport:
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