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Working on the multipole real-space term of hippo

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Trung Nguyen
2021-09-25 12:25:34 -05:00
parent e77df80ce2
commit 78ef0d631f
7 changed files with 207 additions and 63 deletions
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lib/gpu/lal_hippo_ext.cpp
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@ -140,7 +140,7 @@ int** hippo_gpu_compute_dispersion_real(const int ago, const int inum_full,
int** hippo_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,
double *sublo, double *subhi, tagint *tag, int **nspecial,
double *host_pval, double *sublo, double *subhi, tagint *tag, int **nspecial,
tagint **special, int *nspecial15, tagint** special15,
const bool eflag, const bool vflag, const bool eatom,
const bool vatom, int &host_start,
@ -148,7 +148,7 @@ int** hippo_gpu_compute_multipole_real(const int ago, const int inum_full,
bool &success, const double aewald, const double felec, const double off2,
double *host_q, double *boxlo, double *prd, void **tep_ptr) {
return HIPPOMF.compute_multipole_real(ago, inum_full, nall, host_x, host_type,
host_amtype, host_amgroup, host_rpole, sublo, subhi,
host_amtype, host_amgroup, host_rpole, host_pval, sublo, subhi,
tag, nspecial, special, nspecial15, special15,
eflag, vflag, eatom, vatom, host_start, ilist, jnum,
cpu_time, success, aewald, felec, off2, host_q, boxlo, prd, tep_ptr);