adapack1.8 - Generate_VNL.c routine |
- Date: 2007/01/17 19:19
- Name: Michele Gusso
- The number of Gaussian-Legendre integration points used in the functions
phi0_phi1 and phi0_v_phi1 of the routine Generate_VNL.c of adapack1.8 doesn't
seem to be enough. Using a simpson integration algorithm with a fine mesh
I found differences in the Kleinman Bylander parameters (projected energies)
of the order of 10-3 (this on turn could determine variation of the total energy
of a system of the same order).
Regards,
M. Gusso.
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