From 5baa6aaf74fa33d1f6dbb285af04d73683ad8183 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 4 Feb 2021 17:26:30 +0100 Subject: [PATCH] Fixed tau_max --- QMC.org | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/QMC.org b/QMC.org index 6562ae7..097b81d 100644 --- a/QMC.org +++ b/QMC.org @@ -2412,7 +2412,7 @@ gfortran hydrogen.f90 qmc_stats.f90 vmc_metropolis.f90 -o vmc_metropolis E_L(\mathbf{r}_n)$, and the weight $W(\mathbf{r}_n)$ for the normalization 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 position: reset $W(r_n) = 1$ and $\tau_n = 0$ @@ -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 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 - time $\tau$ =100 a.u. + time $\tau_{\text{max}}$ =100 a.u. #+end_exercise *Python* @@ -2768,7 +2768,7 @@ gfortran hydrogen.f90 qmc_stats.f90 pdmc.f90 -o pdmc And compute the ground state energy. - + * Schedule :noexport: |------------------------------+---------|