Gromacs
2026.0-dev-20241121-c76fa1e
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#include <gromacs/nbnxm/simd_coulomb_functions.h>
Specialized calculator for RF.
Public Member Functions | |
CoulombCalculator (const interaction_const_t &ic) | |
real | selfEnergy () const |
Returns the self energy. | |
template<int nR> | |
std::array< SimdReal, nR > | force (const std::array< SimdReal, nR > &rSquaredV, const std::array< SimdReal, nR > gmx_unused &dummyRInvV, const std::array< SimdReal, nR > &rInvExclV, const std::array< SimdBool, nR > gmx_unused &withinCutoffV) |
Returns the force. | |
template<int nR, std::size_t energySize> | |
void | forceAndCorrectionEnergy (const std::array< SimdReal, nR > &rSquaredV, const std::array< SimdReal, nR > gmx_unused &dummyRInvV, const std::array< SimdReal, nR > &rInvExclV, const std::array< SimdBool, nR > gmx_unused &withinCutoffV, std::array< SimdReal, nR > &forceV, std::array< SimdReal, energySize > &correctionEnergyV) |
Computes forces and energies without 1/r term for reaction-field. | |