Re: Do the molecular orbitals obtained by openmx include the factor exp(ikr)? ( No.1 ) 
 Date: 2016/07/13 19:01
 Name: Artem Pulkin
 Hi,
Just to clarify terms: Bloch function is the periodic u(r). Wavefunction is W(r). Following is the corresponding part of the code:
 kRn = k1*(double)l1 + k2*(double)l2 + k3*(double)l3; si = sin(2.0*PI*kRn); co = cos(2.0*PI*kRn);
for (i=0; i<NO0; i++){ ReCoef = co*HOMOs_Coef[kloop][spin][orbit][Gc_AN][i].r si*HOMOs_Coef[kloop][spin][orbit][Gc_AN][i].i; ImCoef = co*HOMOs_Coef[kloop][spin][orbit][Gc_AN][i].i +si*HOMOs_Coef[kloop][spin][orbit][Gc_AN][i].r; RMO_Grid_tmp[GN] += ReCoef*Orbs_Grid[Mc_AN][Nc][i];/* AITUNE */ IMO_Grid_tmp[GN] += ImCoef*Orbs_Grid[Mc_AN][Nc][i];/* AITUNE */ } 
As you see there are sines, cosines, etc. Thus, I would expect it to be a wavefunction W(r). You can check it by selecting nongamma kpoint and looking at the phase of a boundary of the plotted wavefunction. If it matches periodically then it is periodic, otherwise not.
Artem

Re: Do the molecular orbitals obtained by openmx include the factor exp(ikr)? ( No.2 ) 
 Date: 2016/07/14 18:25
 Name: Xiangyang Peng <xiangyang_peng@xtu.edu.cn>
 Dear Artem,
Thank you very much for your help. I will make a test to see if the molecular orbitals output from openmx is periodic or not at the nongamma point.
Best regards

