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35 #ifndef GMX_MDLIB_QMGAUSSIAN_H
36 #define GMX_MDLIB_QMGAUSSIAN_H
38 #include "gromacs/math/vectypes.h"
39 #include "gromacs/mdlib/qmmm.h"
44 * Initialize gaussian datastructures.
46 * \param[in] qm QM forcerec.
48 void init_gaussian(t_QMrec* qm);
51 * Call gaussian to do qm calculation.
53 * \param[in] fr Global forcerec.
54 * \param[in] qm QM part of forcerec.
55 * \param[in] mm mm part of forcerec.
56 * \param[in] f force vector.
57 * \param[in] fshift shift of force vector.
59 real call_gaussian(const t_forcerec* fr, t_QMrec* qm, t_MMrec* mm, rvec f[], rvec fshift[]);
62 * Call gaussian SH(?) to do qm calculation.
64 * \param[in] fr Global forcerec.
65 * \param[in] qm QM part of forcerec.
66 * \param[in] mm mm part of forcerec.
67 * \param[in] f force vector.
68 * \param[in] fshift shift of force vector.
70 real call_gaussian_SH(const t_forcerec* fr, t_QMrec* qm, t_MMrec* mm, rvec f[], rvec fshift[]);