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Added classes for hippo/gpu, refactored BaseAmoeba and made room for the dispersion real-space term in hippo

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Trung Nguyen
2021-09-21 15:40:06 -05:00
parent a2fd784034
commit d77d5b7f0a
13 changed files with 3918 additions and 196 deletions
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lib/gpu/lal_amoeba_ext.cpp
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@ -116,7 +116,7 @@ int amoeba_gpu_init(const int ntypes, const int max_amtype, const int max_amclas
void amoeba_gpu_clear() {
AMOEBAMF.clear();
}
/*
int** amoeba_gpu_compute_dispersion_real(const int ago, const int inum_full,
const int nall, double **host_x, int *host_type,
int *host_amtype, int *host_amgroup, double **host_rpole,
@ -133,7 +133,7 @@ int** amoeba_gpu_compute_dispersion_real(const int ago, const int inum_full,
eflag, vflag, eatom, vatom, host_start, ilist, jnum,
cpu_time, success, aewald, off2, host_q, boxlo, prd);
}
*/
int** amoeba_gpu_compute_multipole_real(const int ago, const int inum_full,
const int nall, double **host_x, int *host_type,
int *host_amtype, int *host_amgroup, double **host_rpole,