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Both sides previous revision Previous revision Next revision | Previous revision Next revision Both sides next revision | ||
rgl_potential [2010/10/04 13:46] zdech |
rgl_potential [2010/10/04 13:48] zdech |
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==Total energy== | ==Total energy== | ||
- | Without cutoff/with cutoff: | + | Type of program: Without cutoff/with cutoff |
Fireball: -42.245639500986748/-42.032105248784468 | Fireball: -42.245639500986748/-42.032105248784468 | ||
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R.Ferrando's code : -42.245638799182252/-42.093188075082516 | R.Ferrando's code : -42.245638799182252/-42.093188075082516 | ||
- | ==geometry:== | + | Both programs give the same geometry and the same energy without cutoff. Both codes use different cutoff: while in Fireball only the contributions of rij<rcutoff are included in Riccardo's code are the contributions from rcutoff2>rij>rcutoff included with coefficient which changes from 1 (on rcutoff) to 0 (on rcutoff2) - it is fitted by polynom of the 5.th order. |
+ | |||
+ | ==Geometry:== | ||
==fireball:== | ==fireball:== | ||
13 | 13 | ||
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Pd -0.99212677 -2.95366942 5.11014275 | Pd -0.99212677 -2.95366942 5.11014275 | ||
- | Both programs give the same geometry and the same energy without cutoff. Both codes use different cutoff: while in Fireball only the contributions of rij<rcutoff are included in Riccardo's code are the contributions from rcutoff2>rij>rcutoff included with coefficient which changes from 1 (on rcutoff) to 0 (on rcutoff2) - it is fitted by polynom of the 5.th order. | ||
====== The biatomical case not yet debugged ! ====== | ====== The biatomical case not yet debugged ! ====== | ||