This commit is contained in:
Pierre-Francois Loos 2020-08-22 14:35:39 +02:00
parent 7ddfc221d1
commit e03094dc0d
4 changed files with 4 additions and 0 deletions

View File

@ -141,6 +141,7 @@ The three flavours of SCI fall into an interval ranging from $-860.0$ m$E_h$ (AS
The present calculations have been performed on the AMD partition of GENCI's Irene supercomputer. The present calculations have been performed on the AMD partition of GENCI's Irene supercomputer.
Each Irene's AMD node is a dual-socket AMD Rome (Epyc) CPU@2.60 GHz with 256GiB of RAM, with a total of 64 physical CPU cores. Each Irene's AMD node is a dual-socket AMD Rome (Epyc) CPU@2.60 GHz with 256GiB of RAM, with a total of 64 physical CPU cores.
These nodes are connected via Infiniband HDR100. These nodes are connected via Infiniband HDR100.
The first step of the calculation, \ie, performing a CIPSI calculation up to $N_\text{det} \sim 10^7$ with Hartree-Fock orbitals in order to produce NOs, takes roughly 24 hours.
%%$ FIG. 1 %%% %%$ FIG. 1 %%%
\begin{figure*} \begin{figure*}
@ -193,6 +194,8 @@ The statistical error on $E_\text{PT2}$, corresponding to one standard deviation
5\,242\,880 & $-231.450\,156$ & $-231.557\,541(534)$ & $-231.555\,558(524)$ & $-231.485\,829$ & $-231.558\,303(362)$ & $-231.557\,451(358)$ \\ 5\,242\,880 & $-231.450\,156$ & $-231.557\,541(534)$ & $-231.555\,558(524)$ & $-231.485\,829$ & $-231.558\,303(362)$ & $-231.557\,451(358)$ \\
10\,485\,760 & $-231.461\,927$ & $-231.559\,390(481)$ & $-231.557\,796(474)$ & $-231.497\,515$ & $-231.562\,568(322)$ & $-231.561\,901(319)$ \\ 10\,485\,760 & $-231.461\,927$ & $-231.559\,390(481)$ & $-231.557\,796(474)$ & $-231.497\,515$ & $-231.562\,568(322)$ & $-231.561\,901(319)$ \\
20\,971\,520 & $-231.474\,019$ & $-231.561\,315(430)$ & $-231.560\,063(424)$ & $-231.508\,714$ & $-231.564\,707(275)$ & $-231.564\,223(273)$ \\ 20\,971\,520 & $-231.474\,019$ & $-231.561\,315(430)$ & $-231.560\,063(424)$ & $-231.508\,714$ & $-231.564\,707(275)$ & $-231.564\,223(273)$ \\
41\,943\,040 & & & & $-231.519\,122$ & $-231.567\,419(240)$ & $-231.567\,069(238)$ \\
\end{tabular} \end{tabular}
\end{ruledtabular} \end{ruledtabular}
\end{table*} \end{table*}

View File

@ -21,3 +21,4 @@
5242880 -231.48582938 -231.55830266 0.00036203 -231.55745147 0.00035778 5242880 -231.48582938 -231.55830266 0.00036203 -231.55745147 0.00035778
10485760 -231.49751473 -231.56256801 0.00032228 -231.56190078 0.00031897 10485760 -231.49751473 -231.56256801 0.00032228 -231.56190078 0.00031897
20971520 -231.50871375 -231.56470650 0.00027492 -231.56422301 0.00027255 20971520 -231.50871375 -231.56470650 0.00027492 -231.56422301 0.00027255
41943040 -231.51912209 -231.56741913 0.00023958 -231.56706916 0.00023784

BIN
fig1a.pdf

Binary file not shown.

BIN
fig1b.pdf

Binary file not shown.