CP2K Open Source Molecular Dynamics

User Tools

Site Tools

Trace:
exercises:2017_uzh_cp2k-tutorial:wfc

Differences

This shows you the differences between two versions of the page.

Link to this comparison view

Both sides previous revisionPrevious revision
Next revision		Previous revision
Next revisionBoth sides next revision
exercises:2017_uzh_cp2k-tutorial:wfc [2017/07/07 14:34] – [1. Task: Benzene dimer MP2 binding energy] vrybkinexercises:2017_uzh_cp2k-tutorial:wfc [2017/07/07 14:37] – vrybkin
Line 39: Line 39:
 </code> </code>
  
-Perform two optimizations setting **FREE_HFX_BUFFER** to **.TRUE.** and **.FALSE.**. Compare the overall timings and especially the times for performing Hartree-Fock exchange calculations:+Perform two optimizations setting ''FREE_HFX_BUFFER'' to ''.TRUE.'' and ''.FALSE.'' Compare the overall timings and especially the times for performing Hartree-Fock exchange calculations:
 <code> <code>
-integrate_four_center+integrate_four_center               71 12.3    2.261    4.012  108.805  109.179
 </code> </code>
 +The last number in the line is the real time of execution.
  
 ===== 2. Task: Benzene monomer RPA energy: frequency integration ===== ===== 2. Task: Benzene monomer RPA energy: frequency integration =====
exercises/2017_uzh_cp2k-tutorial/wfc.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1