mirror of
https://github.com/TREX-CoE/qmc-lttc.git
synced 2024-08-16 18:28:33 +02:00
some more changes
This commit is contained in:
parent
76adcbddf2
commit
1c5e6a9cb4
11
QMC.org
11
QMC.org
@ -60,7 +60,7 @@
|
|||||||
All the quantities are expressed in /atomic units/ (energies,
|
All the quantities are expressed in /atomic units/ (energies,
|
||||||
coordinates, etc).
|
coordinates, etc).
|
||||||
|
|
||||||
** Energy and local energy
|
** Energy and local energy
|
||||||
|
|
||||||
For a given system with Hamiltonian $\hat{H}$ and wave function $\Psi$, we define the local energy as
|
For a given system with Hamiltonian $\hat{H}$ and wave function $\Psi$, we define the local energy as
|
||||||
|
|
||||||
@ -105,7 +105,7 @@
|
|||||||
|
|
||||||
$$ E \approx \frac{1}{M} \sum_{i=1}^M E_L(\mathbf{r}_i} \,.
|
$$ E \approx \frac{1}{M} \sum_{i=1}^M E_L(\mathbf{r}_i} \,.
|
||||||
|
|
||||||
* Numerical evaluation of the energy of the hydrogen atoms
|
* Numerical evaluation of the energy of the hydrogen atom
|
||||||
|
|
||||||
In this section, we consider the hydrogen atom with the following
|
In this section, we consider the hydrogen atom with the following
|
||||||
wave function:
|
wave function:
|
||||||
@ -121,10 +121,7 @@
|
|||||||
\hat{H} = \hat{T} + \hat{V} = - \frac{1}{2} \Delta - \frac{1}{|\mathbf{r}|}
|
\hat{H} = \hat{T} + \hat{V} = - \frac{1}{2} \Delta - \frac{1}{|\mathbf{r}|}
|
||||||
$$
|
$$
|
||||||
|
|
||||||
To do that, we will compute the local energy, defined as
|
To do that, we will compute the local energy and check whether it is constant.
|
||||||
|
|
||||||
|
|
||||||
and check whether it is constant.
|
|
||||||
|
|
||||||
** Local energy
|
** Local energy
|
||||||
:PROPERTIES:
|
:PROPERTIES:
|
||||||
@ -132,6 +129,8 @@
|
|||||||
:header-args:f90: :tangle hydrogen.f90
|
:header-args:f90: :tangle hydrogen.f90
|
||||||
:END:
|
:END:
|
||||||
|
|
||||||
|
You will now program all quantities needed to compute the local energy of the H atom for the given wave function.
|
||||||
|
|
||||||
Write all the functions of this section in a single file :
|
Write all the functions of this section in a single file :
|
||||||
~hydrogen.py~ if you use Python, or ~hydrogen.f90~ is you use
|
~hydrogen.py~ if you use Python, or ~hydrogen.f90~ is you use
|
||||||
Fortran.
|
Fortran.
|
||||||
|
Loading…
Reference in New Issue
Block a user