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static GRID_DEVICE void | cab_add (cab_store *cab, const orbital a, const orbital b, const double value) |
| Adds given value to matrix element cab[idx(b)][idx(a)]. This function has to be implemented by the importing compilation unit. Without thread safety it's simply: cab[idx(b) * n + idx(a)] += value;. More...
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static GRID_DEVICE void | prepare_pab_AB (const orbital a, const orbital b, const double pab_val, cab_store *cab) |
| Implementation of function GRID_FUNC_AB, ie. identity transformation. More...
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static GRID_DEVICE void | prepare_pab_DADB (const orbital a, const orbital b, const double zeta, const double zetb, const double pab_val, cab_store *cab) |
| Implementation of function GRID_FUNC_DADB. More...
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static GRID_DEVICE void | prepare_pab_ADBmDAB (const int idir, const orbital a, const orbital b, const double zeta, const double zetb, const double pab_val, cab_store *cab) |
| Implementation of function GRID_FUNC_ADBmDAB_{X,Y,Z}. More...
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static GRID_DEVICE void | prepare_pab_ARDBmDARB (const int idir, const int ir, const orbital a, const orbital b, const double zeta, const double zetb, const double pab_val, cab_store *cab) |
| Implementation of function GRID_FUNC_ARDBmDARB_{X,Y,Z}{X,Y,Z}. More...
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static GRID_DEVICE void | prepare_pab_DABpADB (const int idir, const orbital a, const orbital b, const double zeta, const double zetb, const double pab_val, cab_store *cab) |
| Implementation of function GRID_FUNC_DABpADB_{X,Y,Z}. More...
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static GRID_DEVICE void | prepare_pab_DAB (const int idir, const orbital a, const orbital b, const double zeta, const double pab_val, cab_store *cab) |
| Implementation of function GRID_FUNC_DAB_{X,Y,Z}. This function takes the derivates with respect to nuclear positions which results in a change of signs compared to prepare_pab_DABpADB. Only the derivative with respect to the primitive on the left. More...
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static GRID_DEVICE void | prepare_pab_ADB (const int idir, const orbital a, const orbital b, const double zetb, const double pab_val, cab_store *cab) |
| Implementation of function GRID_FUNC_ADB_{X,Y,Z}. This function takes the derivates with respect to nuclear positions which results in a change of signs compared to prepare_pab_DABpADB. Only the derivative with respect to the primitive on the right. More...
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static GRID_DEVICE void | prepare_pab_core (const int idir, const orbital a, const orbital b, const double zeta, const double pab_val, cab_store *cab) |
| Implementation of function GRID_FUNC_CORE_{X,Y,Z}. This function takes the derivates with respect to nuclear positions. More...
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static GRID_DEVICE void | prepare_pab_Di (const int ider, const orbital a, const orbital b, const double zeta, const double zetb, const double pab_val, cab_store *cab) |
| Implementation of function GRID_FUNC_{DX,DY,DZ}. More...
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static GRID_DEVICE void | oneterm_dijdij (const int idir, const double func_a, const orbital a, const orbital b, const double zetb, cab_store *cab) |
| Helper for grid_prepare_pab_DiDj. More...
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static GRID_DEVICE void | prepare_pab_DiDj (const int ider1, const int ider2, const orbital a, const orbital b, const double zeta, const double zetb, const double pab_val, cab_store *cab) |
| Implementation of function GRID_FUNC_{DXDY,DYDZ,DZDX}. More...
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static GRID_DEVICE void | oneterm_diidii (const int idir, const double func_a, const orbital a, const orbital b, const double zetb, cab_store *cab) |
| Helper for grid_prepare_pab_Di2. More...
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static GRID_DEVICE void | prepare_pab_Di2 (const int ider, const orbital a, const orbital b, const double zeta, const double zetb, const double pab_val, cab_store *cab) |
| Implementation of function GRID_FUNC_{DXDX,DYDY,DZDZ}. More...
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static GRID_DEVICE void | prepare_pab (const enum grid_func func, const orbital a, const orbital b, const double zeta, const double zetb, const double pab_val, cab_store *cab) |
| Transforms a given element of the density matrix according to func. More...
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static prepare_ldiffs | prepare_get_ldiffs (const enum grid_func func) |
| Returns difference in angular momentum range for given func. More...
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