exercises:2017_uzh_cp2k-tutorial:wfc
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exercises:2017_uzh_cp2k-tutorial:wfc [2017/07/07 14:27] – [1. Task: Benzene dimer MP2 binding energy] vrybkin | exercises:2017_uzh_cp2k-tutorial:wfc [2017/07/07 14:35] – [1. Task: Benzene dimer MP2 binding energy] vrybkin | ||
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FREE_HFX_BUFFER .FALSE. | FREE_HFX_BUFFER .FALSE. | ||
</ | </ | ||
+ | |||
+ | 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: | ||
+ | < | ||
+ | integrate_four_center | ||
+ | </ | ||
+ | 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