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Working on the multipole real-space term, not ready yet

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Trung Nguyen
2021-09-17 01:19:33 -05:00
parent 6293da7661
commit 003bebd31e
9 changed files with 729 additions and 161 deletions
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lib/gpu/lal_amoeba.h
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@ -39,6 +39,7 @@ class Amoeba : public BaseAmoeba<numtyp, acctyp> {
* - -5 Double precision is not supported on card **/
int init(const int ntypes, const int max_amtype, const double *host_pdamp,
const double *host_thole, const double *host_dirdamp,
const double *host_special_mpole,
const double *host_special_polar_wscale,
const double *host_special_polar_piscale,
const double *host_special_polar_pscale,
@ -79,6 +80,7 @@ class Amoeba : public BaseAmoeba<numtyp, acctyp> {
protected:
bool _allocated;
int multipole_real(const int eflag, const int vflag);
int udirect2b(const int eflag, const int vflag);
int umutual2b(const int eflag, const int vflag);
int polar_real(const int eflag, const int vflag);