1
0
mirror of https://github.com/TREX-CoE/irpjast.git synced 2024-12-22 12:23:57 +01:00
This commit is contained in:
Anthony Scemama 2021-01-19 00:44:57 +01:00
parent 0e5700056b
commit cfc329b2f8
3 changed files with 3 additions and 2 deletions

View File

@ -27,10 +27,11 @@
$$
C_{i,al}^{k} = \sum_j r_{ij}^k\, R_{i,al}
$$
and express the total Jastrow as:
which can be computed efficiently with BLAS.
We can express the total Jastrow as:
$$
\sum_{i=1}^{Ne} \sum_{pkl} \sum_a^{Nn}
c_{apkl} R_{ia}^{p-k-l}\, C_{i,a(p-k+l)}^k
$$

BIN
deriv_num

Binary file not shown.

BIN
jastrow

Binary file not shown.