Dear Kuilin, Thanks for your kind reply. I will check the codes you mentioned.
Another question I want to ask is the atomic orbital we know is the product of radial part and spherical harmonics, i.e Φ=R_nl*Y_lm, my question is in SIESTA why do we multiply Y_lm by r^l (where l is angular momentum) before we multiply the radial part R_nl. Best Guangping 2011-05-22 Guangping Zhang 发件人: kuilin lu <[email protected]> 发送时间: 2011-05-21 23:42 主 题: Re: Re: Re: Re: [SIESTA-L] reconstruct the wavefunctions 收件人: [email protected] Dear Guangping Zhang, I do not know what your "a subspace of a system" meaning, also I don't know why you want to reconstructing wavefunctions from scratch. As far as I understand, Siesta's orbital is from subroutine PHIATM which is in atmfuncs.f. and the return value of dummy parameters of PHIATM already include spherical harmonics(It already multiply rlylm in PHIATM, see the code.) If you want to learn how to use it and also generate a .cube file, you can study from Util/Denchar/Src/wavofr.f. If you want to do symmetry analysis, i.e, Px, Py, Pz symmetry, maybe you could study LEV00 & TETR( http://www.cmmp.ucl.ac.uk/~lev/codes/lev00/ ). It could do some kind of symmetry operations for geometry. If you just do not want generate too much files when using DENCHAR, i.e., just output files corresponding to your selected K point, not all K points. you could do some 'dirty' modification of wavofr.f. Best Wishes. Kuilin, Lu [email protected] On 5/21/11, Guangping Zhang <[email protected]> wrote: > Hi, all > > Can anyone tell me whether the basis orbitals used in SIESTA are like > Px,Py,Pz and so on or the Y_lm like orbitals. I think they are not > equivalent because Py is a combination of Y_1-1 and Y_11. > > I want to reconstruct the basis orbital used in SIESTA. So I wonder when we > get the matrix element of an operator, whether we use the Py like basis > orbital or Y_lm like basis orbial. > > I see the coefficients in WFSX are for Py like orbitals, and the Mulliken > population is also for Py like orbitals. > > Any advice is welcome. > > Guangping > 2011-05-21 > >
