Plotting orbitals about spinw

[PascalManuel]

Having discussed it with a couple of interest people, we came to the conclusion that the first option is best since it is often the case that the central atom takes a Wyckoff position with site symmetry 1 so it will be the most general option.

[tsdev]

I implemented plotting orbitals, it is in the orbital-dev branch submission 1b66d52. Now you can plot p and d orbitals and the code will use the space group information to transform the orbitals on symmetry equivalent positions. For example the following code defines a fictitious crystal with P4 symmetry and puts d_xy orbitals at (1/4,1/4,1/2) and symmetry equivalent positions:

quad = spinw;
quad.genlattice('lat_const',[6 6 4],'spgr','P 4')
quad.addatom('r',[1/4 1/4 1/2],'S',1,'label','atom1')
plot(quad)
swplot.plotorbital('center',r0,'ligand1',[1 0 0],'ligand2',[0 1 0],'type','d_xy','color','red','color2','blue')

The result of the code is the following:

Let me know if it worked for you and if there is any issue with the new code!

[PascalManuel]

Thanks Sandor. That s great! I am.going to the APS so not sure I ll have tine to play much with it for a week bit when I come back, I ll definitely will

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Sent from my Windows Phone

________________________________ From: Sándor Tóth<mailto:[email protected]> Sent: ‎09/‎03/‎2017 19:05 To: tsdev/spinw<mailto:[email protected]> Cc: Manuel, Pascal (STFC,RAL,ISIS)<mailto:[email protected]>; Comment<mailto:[email protected]> Subject: Re: [tsdev/spinw] Plotting orbitals (#30) I implemented plotting orbitals, it is in the orbital-dev branch submission 1b66d52<1b66d52>. Now you can plot p and d orbitals and the code will use the space group information to transform the orbitals on symmetry equivalent positions. For example the following code defines a fictitious crystal with P4 symmetry and puts d_xy orbitals at (1/4,1/4,1/2) and symmetry equivalent positions: quad = spinw; quad.genlattice('lat_const',[6 6 4],'spgr','P 4') quad.addatom('r',[1/4 1/4 1/2],'S',1,'label','atom1') plot(quad) swplot.plotorbital('center',r0,'ligand1',[1 0 0],'ligand2',[0 1 0],'type','d_xy','color','red','color2','blue') The result of the code is the following: [screen shot 2017-03-09 at 14 04 23]<https://cloud.githubusercontent.com/assets/9294105/23766043/a1806cee-0503-11e7-81ed-705fc1494498.png> Let me know if it worked for you and if there is any issue with the new code! — You are receiving this because you commented. Reply to this email directly, view it on GitHub<#30 (comment)>, or mute the thread<https://github.com/notifications/unsubscribe-auth/ABGFWxJtwtT4Nxj1UpCRintmzLKYXuMbks5rkE1kgaJpZM4MMi3B>.