MAD

Data/RSDFT-CIPSI.org

@@ -857,6 +857,9 @@ G 1
 * G2
  Determinant localization approximation 
  J. Chem. Phys. 151, 134105 (2019); https://doi.org/10.1063/1.5119729 
+ 
+ Unrestricted DFT / CCSD(T)
+
 ** Python functions to compute MAD
    #+NAME: madformula
    #+BEGIN_SRC python :var data=[1.] :exports none 
@@ -3910,16 +3913,7 @@ plot data u 7:xtic(1) w l notitle, data u :7:8 w err notitle, 1 notitle, -1 noti
       |         |            |          |          |          |           |      2.90 |     0.25 |
       #+TBLFM:  @>$7='(org-sbe "madformula" (data @5$7..@>>$7) ) :: @>$8='(org-sbe "maderrformula" (data @5$8..@>>$8) )
 
-***** MAD =  +/- 
-****** Figure
-       #+BEGIN_SRC gnuplot :var data=data-g2-qmc-qz-0.0-jast :output file :file data-g2-qmc-qz-0.0-jast.png 
-reset
-set xtics rotate
-plot data u 7:xtic(1) w l notitle, data u :7:8 w err notitle, 1 notitle, -1 notitle
-       #+END_SRC
-
-       #+RESULTS:
-       [[file:data-g2-qmc-tz-1.0-jast.png]]
+***** MAD = 2.90 +/- 0.25
 
 *** DONE $\mu=1/2$
 **** CIPSI   
@@ -4219,6 +4213,8 @@ for name, basis, method, mu in data:
 ** RUNNING
    - DZ FCI DMC
 
+** TODO Temps CPU pour DMC
+
 * Trash :ARCHIVE:
 ** ccECP
 *** cc-pVDZ, ccECP