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Working on the multipole real-space term of hippo

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This commit is contained in:
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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16
lib/gpu/lal_hippo.h
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@ -54,6 +54,18 @@ class Hippo : public BaseAmoeba<numtyp, acctyp> {
const double gpu_split, FILE *_screen,
const double polar_dscale, const double polar_uscale);
/// Reallocate per-atom arrays if needed, and build neighbor lists once, if needed
int** precompute(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 **host_uind,
double **host_uinp, 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,
int **&ilist, int **&numj, const double cpu_time, bool &success,
double *charge, double *boxlo, double *prd);
/// Compute dispersion real-space with device neighboring
int** compute_dispersion_real(const int ago, const int inum_full, const int nall,
double **host_x, int *host_type, int *host_amtype,
@ -69,8 +81,8 @@ class Hippo : public BaseAmoeba<numtyp, acctyp> {
/// Compute multipole real-space with device neighboring
virtual int** 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, tagint **special,
int *host_amgroup, double **host_rpole, 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,