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Added the dispersion real space kernel and transfer special coeffs to the device

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Trung Nguyen
2021-09-19 23:40:43 -05:00
parent 1166845fcf
commit 0228867d8e
6 changed files with 153 additions and 53 deletions
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8
lib/gpu/lal_amoeba.h
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@ -40,6 +40,8 @@ class Amoeba : public BaseAmoeba<numtyp, acctyp> {
int init(const int ntypes, const int max_amtype, const int max_amclass,
const double *host_pdamp, const double *host_thole, const double *host_dirdamp,
const int *host_amtype2class, const double *host_special_mpole,
const double *host_special_hal, const double *host_special_repel,
const double *host_special_disp,
const double *host_special_polar_wscale,
const double *host_special_polar_piscale,
const double *host_special_polar_pscale,
@ -70,7 +72,13 @@ class Amoeba : public BaseAmoeba<numtyp, acctyp> {
/// sp_polar.x = special_polar_wscale
/// sp_polar.y special_polar_pscale,
/// sp_polar.z = special_polar_piscale
/// sp_polar.w = special_mpole
UCL_D_Vec<numtyp4> sp_polar;
/// Special nonpolar values [0-4]:
/// sp_nonpolar.x = special_hal
/// sp_nonpolar.y special_repel
/// sp_nonpolar.z = special_disp
UCL_D_Vec<numtyp4> sp_nonpolar;
/// If atom type constants fit in shared memory, use fast kernels
bool shared_types;