[salmon-user:00323] Plot of electron density 2D distribution
Elena Kachan
Dear Salmon users and developers,
On the main page of SALMON website, there is a nice 2D plot of electron density change, where it says "Electron dynamics in solids".
How is it possible to plot something like this? Right now I can only output 3D density with a keyword yn_out_dns_rt but the resolution does not seem very high.
Thank you,
Elena
Télécom Saint-Étienne
18 rue Pr Benoît Lauras
42000 Saint-Étienne
France
Yamada Shunsuke
Dear Elena-san,
Thank you for the question. That 2D plot is generated from 3D density with yn_out_dns_rt but visualized by the Fourier interpolation for smoothing r-grid. The attached code is an example of the Fourier interpolation. It can generate 2D map data with fine r-grid from 3D density data with coarse r-grid. Pls modify and use the code for your purpose.
Example input for visualizing a cube file “dns.cube” on a parallelogram specified by the two vectors vec_a and vec_b:
-8.503770d0, -5.669180d0, 0.d0 ! origin(1:3): origin of the coordinate space (atomic unit)
108, 17.007541d0, 0.d0, 0.d0 ! Na, vec_a(1:3): # of grid points for interpolation, vector vec_a (atomic unit)
108, 0.d0, 11.338361d0, 0.d0 ! Nb, vec_b(1:3)
"dns" ! drawing_target: "dns", "dnsdiff", or "dnslog"
0 ! istep_interval
0 ! NT
"dns.cube" ! cube_file_name: input cube file
Sincerely,
Shunsuke
差出人:
Elena Kachan <elena....@univ-st-etienne.fr>
日付:
金曜日, 2025年1月24日
0:34
宛先:
salmo...@salmon-tddft.jp <salmo...@salmon-tddft.jp>
件名:
[salmon-user:00323] Plot of electron density 2D distribution