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Updated fphi_mpole, renamed precompute_induce to precompute_kspace

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This commit is contained in:
Trung Nguyen
2022-09-28 15:08:18 -05:00
parent 166701f13a
commit e6d2582642
8 changed files with 129 additions and 101 deletions
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11
lib/gpu/lal_amoeba_ext.cpp
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@ -162,15 +162,14 @@ void amoeba_gpu_compute_polar_real(int *host_amtype, int *host_amgroup, double *
eflag_in, vflag_in, eatom, vatom, aewald, felec, off2, tep_ptr);
}
void amoeba_gpu_precompute_induce(const int inum_full, const int bsorder,
void amoeba_gpu_precompute_kspace(const int inum_full, const int bsorder,
double ***host_thetai1, double ***host_thetai2,
double ***host_thetai3, int** igrid,
const int nzlo_out, const int nzhi_out,
const int nylo_out, const int nyhi_out,
const int nxlo_out, const int nxhi_out) {
AMOEBAMF.precompute_induce(inum_full, bsorder, host_thetai1, host_thetai2,
host_thetai3, igrid, nzlo_out, nzhi_out,
nylo_out, nyhi_out, nxlo_out, nxhi_out);
AMOEBAMF.precompute_kspace(inum_full, bsorder, host_thetai1, host_thetai2, host_thetai3, igrid,
nzlo_out, nzhi_out, nylo_out, nyhi_out, nxlo_out, nxhi_out);
}
void amoeba_gpu_fphi_uind(double ****host_grid_brick, void **host_fdip_phi1,
@ -179,8 +178,8 @@ void amoeba_gpu_fphi_uind(double ****host_grid_brick, void **host_fdip_phi1,
host_fdip_phi2, host_fdip_sum_phi);
}
void amoeba_gpu_fphi_mpole(double ***host_grid_brick, void **host_fphi) {
AMOEBAMF.compute_fphi_mpole(host_grid_brick, host_fphi);
void amoeba_gpu_fphi_mpole(double ***host_grid_brick, void **host_fphi, const double felec) {
AMOEBAMF.compute_fphi_mpole(host_grid_brick, host_fphi, felec);
}
void amoeba_setup_fft(const int numel, const int element_type) {