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 Guangping Zhang 发件人: "Guangping Zhang" <[email protected]> 发送时间: 2011-05-20 20:34 主 题: Re: Re: Re: [SIESTA-L] reconstruct the wavefunctions 收件人: "siesta-l" <[email protected]> In addition, I know in the .ion files, there are the radial part of the basis orbitals for each n and l. And where to find the spherical harmonics part? Do we need to construct them by ourselves? Best Guangping 2011-05-20 Guangping Zhang 发件人: "Guangping Zhang" <[email protected]> 发送时间: 2011-05-20 16:17 主 题: Re: Re: [SIESTA-L] reconstruct the wavefunctions 收件人: "siesta-l" <[email protected]> Dear Riccardo, Thanks for your suggestions. I have used Denchar before. But now I want to spatially represent the wavefunctions on myself from scratch in a subspace of a system. Any advice? Or is there someone familiar to this problem? Thanks all the same. Yours, Guangping 2011-05-20 Guangping Zhang 发件人: Riccardo Rurali <[email protected]> 发送时间: 2011-05-20 01:26 主 题: Re: [SIESTA-L] reconstruct the wavefunctions 收件人: [email protected] If by "reconstructing the wavefunctions" you mean spatially represent them, you should check the manual of the Denchar utility (in the Util directory of your Siesta copy), which, among other things, does this one. Riccardo ----- Original Message ----- From: "Guangping Zhang" <[email protected]> To: [email protected] Sent: Thursday, May 19, 2011 7:11:36 PM Subject: [SIESTA-L] reconstruct the wavefunctions Dear siesta users: Is there anyone who ever succeeded in reconstructing the wavefunctions based on the coefficients of atomic orbitals. Could anyone share the experience or give some guides on how to realize this. PS: To do this, only use the radial part of each basis orbital is enough? If not, how we add the spherical harmonics to the radial part? I.e. how we choose the two reference axes for the two angles. Do they the same as the x and z axes? Guangping 2011-05-20
