mirror of
https://github.com/TREX-CoE/qmc-lttc.git
synced 2024-08-24 22:21:46 +02:00
Hiding solutions
This commit is contained in:
parent
14b35f2c2c
commit
8027106331
18
QMC.org
18
QMC.org
@ -9,7 +9,7 @@
|
||||
|
||||
#+OPTIONS: H:4 num:t toc:t \n:nil @:t ::t |:t ^:t -:t f:t *:t <:t
|
||||
#+OPTIONS: TeX:t LaTeX:t skip:nil d:nil todo:t pri:nil tags:not-in-toc
|
||||
# EXCLUDE_TAGS: solution
|
||||
#+EXCLUDE_TAGS: solution
|
||||
|
||||
#+BEGIN_SRC elisp :output none :exports none
|
||||
(setq org-latex-listings 'minted
|
||||
@ -2239,7 +2239,7 @@ gfortran hydrogen.f90 qmc_stats.f90 vmc_metropolis.f90 -o vmc_metropolis
|
||||
(pure Diffusion Monte Carlo):
|
||||
|
||||
\[
|
||||
\exp \left( \int_0^\tau - (V(\mathbf{r}_t) - E_{\text{ref}}) dt \right).
|
||||
\prod_i \exp \left( - (V(\mathbf{r}_i) - E_{\text{ref}}) \delta t \right).
|
||||
\]
|
||||
|
||||
|
||||
@ -2287,7 +2287,7 @@ gfortran hydrogen.f90 qmc_stats.f90 vmc_metropolis.f90 -o vmc_metropolis
|
||||
when $\Psi_T$ gets closer to the exact wave function.
|
||||
This term can be simulated by
|
||||
\[
|
||||
\exp \left( \int_0^\tau - (E_L(\mathbf{r}_t) - E_{\text{ref}}) dt \right).
|
||||
\prod_i \exp \left( - (E_L(\mathbf{r}_i) - E_{\text{ref}}) \delta t \right).
|
||||
\]
|
||||
where $E_{\rm ref}$ is the constant we had introduced above, which is adjusted to
|
||||
an estimate of the average energy to keep the weights close to one.
|
||||
@ -2384,9 +2384,7 @@ gfortran hydrogen.f90 qmc_stats.f90 vmc_metropolis.f90 -o vmc_metropolis
|
||||
the potential term is considered as a cumulative product of weights:
|
||||
|
||||
\begin{eqnarray*}
|
||||
W(\mathbf{r}_n, \tau)
|
||||
& = & \exp \left( \int_0^\tau - (E_L(\mathbf{r}_t) - E_{\text{ref}}) dt \right) \\
|
||||
& \approx & \prod_{i=1}^{n} \exp \left( -\delta t\,
|
||||
W(\mathbf{r}_n, \tau) = \prod_{i=1}^{n} \exp \left( -\delta t\,
|
||||
(E_L(\mathbf{r}_i) - E_{\text{ref}}) \right) =
|
||||
\prod_{i=1}^{n} w(\mathbf{r}_i)
|
||||
\end{eqnarray*}
|
||||
@ -2472,8 +2470,8 @@ def MonteCarlo(a, nmax, dt, Eref):
|
||||
# Run simulation
|
||||
a = 1.2
|
||||
nmax = 100000
|
||||
dt = 0.01
|
||||
tau = 10.
|
||||
dt = 0.05
|
||||
tau = 100.
|
||||
E_ref = -0.5
|
||||
|
||||
X0 = [ MonteCarlo(a, nmax, dt, E_ref) for i in range(30)]
|
||||
@ -2516,9 +2514,9 @@ end subroutine pdmc
|
||||
program qmc
|
||||
implicit none
|
||||
double precision, parameter :: a = 1.2d0
|
||||
double precision, parameter :: dt = 0.1d0
|
||||
double precision, parameter :: dt = 0.05d0
|
||||
double precision, parameter :: E_ref = -0.5d0
|
||||
double precision, parameter :: tau = 10.d0
|
||||
double precision, parameter :: tau = 100.d0
|
||||
integer*8 , parameter :: nmax = 100000
|
||||
integer , parameter :: nruns = 30
|
||||
|
||||
|
Loading…
Reference in New Issue
Block a user