Searched refs:qmpos (Results 1 – 4 of 4) sorted by relevance
40 const double *qmpos, *mmpos; in calc_external_potential() local46 qmpos = &(qmcoords[3 * iatqm]); in calc_external_potential()50 dist = distance(qmpos, mmpos); in calc_external_potential()64 const double *qmpos, *mmpos; in calc_external_potential_grad() local69 qmpos = &(qmcoords[3 * iatqm]); in calc_external_potential_grad()76 dist = distance(qmpos, mmpos); in calc_external_potential_grad()78 extpotgrad[3 * iatqm + 0] += -mmcharge * (mmpos[0] - qmpos[0]) / dist3; in calc_external_potential_grad()79 extpotgrad[3 * iatqm + 1] += -mmcharge * (mmpos[1] - qmpos[1]) / dist3; in calc_external_potential_grad()80 extpotgrad[3 * iatqm + 2] += -mmcharge * (mmpos[2] - qmpos[2]) / dist3; in calc_external_potential_grad()
340 std::string::size_type qmpos = _path.find("?"); in split_querystring_from_path() local341 if (qmpos == std::string::npos) { in split_querystring_from_path()346 _querystring = _path.substr(qmpos + 1); in split_querystring_from_path()349 _path.erase(qmpos); in split_querystring_from_path()
2459 char *qmpos = 0; in MakeWinMsgEv() local2527 if (qmpos) { in MakeWinMsgEv()2529 p = qmpos; in MakeWinMsgEv()2533 qmpos = 0; in MakeWinMsgEv()2536 qmpos = p; in MakeWinMsgEv()2543 if (!qmpos) in MakeWinMsgEv()2547 qmpos = p; in MakeWinMsgEv()2551 p = qmpos; in MakeWinMsgEv()2987 if (qmpos && !qmflag) in MakeWinMsgEv()2988 p = qmpos + 1; in MakeWinMsgEv()
433 for q, qmpos in enumerate(qmpositions): # molwise loop435 R00 = mmpositions[:, 0] - qmpos[0, :]447 for qa in range(len(qmpos)):450 R = mmpositions - qmpos[qa, :]