Dear all,
The D3 code computes the 3rd derivatives of the potential in reciprocal
space as well as complex calculations.
What I need is just the 3rd derivatives of the potential in real space.
From the manual the code must compute them.
I'm wondering whether this intermediate calculation is printed out.
I actually, did not find any information about the output format/content.
Has anyone enough experiences with D3 to shed some light on this matter?
Thank you,
?ric.
--
?ric Germaneau (???), Specialist
Center for High Performance Computing
Shanghai Jiao Tong University
Room 205 Network Center, 800 Dongchuan Road, Shanghai 200240 China
M:germaneau at sjtu.edu.cn P:+86-136-4161-6480 W:http://hpc.sjtu.edu.cn
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