This file contains function declarations necessary for computing energies and forces for the PME long-ranged part (Coulomb and LJ).
- Author
- Berk Hess hess@.nosp@m.kth..nosp@m.se
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Mark Abraham mark..nosp@m.j.ab.nosp@m.raham.nosp@m.@gma.nosp@m.il.co.nosp@m.m
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#define | PME_ORDER_MAX 12 |
| We only define a maximum to be able to use local arrays without allocation. An order larger than 12 should never be needed, even for test cases. If needed it can be changed here.
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#define | PME_GRID_QA 0 |
| Grid indices for A state for charge and Lennard-Jones C6.
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#define | PME_GRID_C6A 2 |
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#define | DO_Q 2 /* Electrostatic grids have index q<2 */ |
| Flags that indicate the number of PME grids in use.
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#define | DO_Q_AND_LJ 4 /* non-LB LJ grids have index 2 <= q < 4 */ |
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#define | DO_Q_AND_LJ_LB 9 /* With LB rules we need a total of 2+7 grids */ |
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static const real | lb_scale_factor [] |
| Pascal triangle coefficients scaled with (1/2)^6 for LJ-PME with LB-rules. More...
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static const real | lb_scale_factor_symm [] = { 2.0 / 64, 12.0 / 64, 30.0 / 64, 20.0 / 64 } |
| Pascal triangle coefficients used in solve_pme_lj_yzx, only need to do 4 calculations due to symmetry.
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const real lb_scale_factor[] |
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Initial value:= { 1.0 / 64, 6.0 / 64, 15.0 / 64, 20.0 / 64,
15.0 / 64, 6.0 / 64, 1.0 / 64 }
Pascal triangle coefficients scaled with (1/2)^6 for LJ-PME with LB-rules.