**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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