irpjast/README.org

* IRPJAST

  CHAMP's Jastrow factor computation using the IRPF90 method

  Original equation:
  
  $$
  \sum_{i=2}^{Ne} \sum_{j=1}^i \sum_{pkl} \sum_a^{Nn} c_{apkl}\, r_{ij}^k\, ( R_{ia}^l + R_{ja}^l) ( R_{ia} R_{ja})^m 
  $$

  Expanding, one obtains:
 
  $$
  \sum_{i=2}^{Ne} \sum_{j=1}^i \sum_{pkl} \sum_a^{Nn} c_{apkl} R_{ia}^{p-k-l}\, r_{ij}^k\, R_{ja}^{p-k+l} + c_{apkl} R_{ia}^{p-k+l}\, r_{ij}^k\, R_{ja}^{p-k-l}
  $$

  The equation is symmetric if we exchange $i$ and $j$, so we can rewrite

  $$
  \sum_{i=1}^{Ne} \sum_{j=1}^{Ne} \sum_{pkl} \sum_a^{Nn} c_{apkl} R_{ia}^{p-k-l}\, r_{ij}^k\, R_{ja}^{p-k+l} 
  $$
 
  If we reshape $R_{ja}^p$ as a matrix $R_{j,al}$ of size 
  $N_e \times N_n(N_c+1)$, 
  for every $k$, we can pre-compute the matrix product

  $$
  C_{i,al}^{k} = \sum_j r_{ij}^k\, R_{i,al}
  $$
  which can be computed efficiently with BLAS.
  We can express the total Jastrow as:

  $$
  \sum_{i=1}^{Ne} \sum_{pkl} \sum_a^{Nn}
  c_{apkl} R_{ia}^{p-k-l}\, C_{i,a(p-k+l)}^k
  $$


* Running

#+begin_src bash :var Ratio=5 Natoms=500
python ./generateData.py -a $Natoms -r $Ratio
#+end_src

Cela genere les trois fichiers:
geometry.txt
elec_coords.txt
jast_coeffs.txt


#+begin_src bash :var Natoms=500
./codelet_factor_een_blas $Natoms
#+end_src