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rgl_potential [2010/10/04 13:45] zdech |
rgl_potential [2010/10/04 13:50] zdech |
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==Total energy== | ==Total energy== | ||
- | Without cutoff/with cutoff: -42.245639500986748/-42.032105248784468 | + | Type of program: Without cutoff/with cutoff |
- | Riccardo Ferrando's code : -42.245638799182252/-42.093188075082516 | + | |
- | geometry: | + | Fireball: -42.245639500986748/-42.032105248784468 |
- | fireball: | + | |
+ | R.Ferrando's code : -42.245638799182252/-42.093188075082516 | ||
+ | |||
+ | 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 to 0. The coeficient is 1 rcutoff and ~ (r-rcutof2)**5 | ||
+ | |||
+ | ==Geometry:== | ||
+ | ==fireball:== | ||
13 | 13 | ||
46 -1.56048 -0.66307 4.46770 | 46 -1.56048 -0.66307 4.46770 | ||
Line 99: | Line 104: | ||
46 -2.21423 1.80357 4.60014 | 46 -2.21423 1.80357 4.60014 | ||
- | R.Ferrando's code: | + | ==R.Ferrando's code:== |
13 | 13 | ||
Pd Pd -42.093188075082516 | Pd Pd -42.093188075082516 | ||
Line 116: | Line 121: | ||
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 ! ====== | ||