Ion-Ion Ewald with periodic boundary conditions (PBC) using Eigen operations. More...
#include <energy.h>
Inheritance diagram for Faunus::Energy::PolicyIonIonEigen:
Collaboration diagram for Faunus::Energy::PolicyIonIonEigen:
Public Member Functions | |
| void | updateComplex (EwaldData &, const Space::GroupVector &) const override |
| double | reciprocalEnergy (const EwaldData &) override |
| Updates the reciprocal space terms 'Q^q' and 'A_k'. More... | |
 Public Member Functions inherited from Faunus::Energy::PolicyIonIon | |
| void | updateBox (EwaldData &d, const Point &box) const override |
| Resize k-vectors according to current variables and box length. | |
| void | updateComplex (EwaldData &d, const Change &change, const Space::GroupVector &groups, const Space::GroupVector &oldgroups) const override |
Update subset of k vectors. Require old pointer. | |
| double | selfEnergy (const EwaldData &d, Change &change, Space::GroupVector &groups) override |
| Self energy contribution due to a change. | |
| double | surfaceEnergy (const EwaldData &data, const Change &change, const Space::GroupVector &groups) override |
Additional Inherited Members | |
| Static Public Member Functions inherited from Faunus::Energy::EwaldPolicyBase | |
| static auto | mapGroupsToEigen (Space::GroupVector &groups) |
| Represent charges and positions using an Eigen facade (Map) More... | |
| static auto | mapGroupsToEigen (const Space::GroupVector &groups) |
| static std::unique_ptr< EwaldPolicyBase > | makePolicy (EwaldData::Policies) |
| Policy factory. | |
| Public Attributes inherited from Faunus::Energy::EwaldPolicyBase | |
| std::string | cite |
| Optional reference, preferably DOI, to further information. | |
Detailed Description
Ion-Ion Ewald with periodic boundary conditions (PBC) using Eigen operations.
- Warning
- Will not work with Space with inactive particles (GCMC, for example)
For compilers that offer good vectorization (gcc on linux) this brings a 4-5 fold speed increase. Status on February, 2020:
- Clang9: Eigen version is slower than generic version (macos/ubuntu)
- GCC9: Eigen is 4-5 times faster on x86 linux; ~1.5 times *lower on macos.
Member Function Documentation
◆ reciprocalEnergy()
|
overridevirtual |
Updates the reciprocal space terms 'Q^q' and 'A_k'.
See eqs. 24 and 25 in ref. for PBC Ewald, and eq. 2 in doi:10/css8 for IPBC Ewald.
Reimplemented from Faunus::Energy::PolicyIonIon.
◆ updateComplex()
|
overridevirtual |
- Todo:
- Add OpenMP pragma to first loop
Reimplemented from Faunus::Energy::PolicyIonIon.
The documentation for this struct was generated from the following files:
- src/energy.h
- src/energy.cpp
