| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/dft/ |
| H A D | r_numint.c | 34 int nao, int nocc, int ngrids, int bgrids, in dot_ao_dm()
75 int nao, int nocc, int ngrids, int nbas, in VXCzdot_ao_dm()
97 int nao, int ngrids, int bgrids, int hermi, in dot_ao_ao()
137 int nao, int ngrids, int nbas, int hermi, in VXCzdot_ao_ao()
169 int comp, int nao, int ngrids) in VXC_zscale_ao()
193 int nao, int ngrids) in VXC_zcontract_rho()
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| H A D | nr_numint.c | 61 int nao, int nocc, int ngrids, int bgrids, in dot_ao_dm()
103 int nao, int nocc, int ngrids, int nbas, in VXCdot_ao_dm()
125 int nao, int ngrids, int bgrids, int hermi, in dot_ao_ao()
165 int nao, int ngrids, int nbas, int hermi, in VXCdot_ao_ao()
198 int comp, int nao, int ngrids) in VXC_dscale_ao()
222 int nao, int ngrids) in VXC_dcontract_rho()
248 int vvngrids, int ngrids) in VXC_vv10nlc()
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| H A D | grid_basis.c | 28 void VXCnr_ao_screen(unsigned char *non0table, double *coords, int ngrids, in VXCnr_ao_screen()
81 double *radii_table, int natm, int ngrids) in VXCgen_grid()
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/gto/ |
| H A D | deriv1.c | 31 int l, int nprim, int nctr, size_t ngrids, double fac) in GTOcontract_exp0()
87 size_t nao, size_t ngrids, size_t blksize) in GTOshell_eval_grid_cart()
212 int l, int nprim, int nctr, size_t ngrids, double fac) in GTOcontract_exp1()
267 size_t nao, size_t ngrids, size_t blksize) in GTOshell_eval_grid_ip_cart()
548 void GTOval_cart(int ngrids, int *shls_slice, int *ao_loc, in GTOval_cart()
557 void GTOval_sph(int ngrids, int *shls_slice, int *ao_loc, in GTOval_sph()
566 void GTOval_spinor(int ngrids, int *shls_slice, int *ao_loc, in GTOval_spinor()
577 void GTOval_ip_cart(int ngrids, int *shls_slice, int *ao_loc, in GTOval_ip_cart()
586 void GTOval_ip_sph(int ngrids, int *shls_slice, int *ao_loc, in GTOval_ip_sph()
595 void GTOval_ip_spinor(int ngrids, int *shls_slice, int *ao_loc, in GTOval_ip_spinor()
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| H A D | deriv2.c | 182 void GTOval_cart_deriv2(int ngrids, int *shls_slice, int *ao_loc, in GTOval_cart_deriv2()
191 void GTOval_sph_deriv2(int ngrids, int *shls_slice, int *ao_loc, in GTOval_sph_deriv2()
200 void GTOval_spinor_deriv2(int ngrids, int *shls_slice, int *ao_loc, in GTOval_spinor_deriv2()
409 void GTOval_cart_deriv3(int ngrids, int *shls_slice, int *ao_loc, in GTOval_cart_deriv3()
418 void GTOval_sph_deriv3(int ngrids, int *shls_slice, int *ao_loc, in GTOval_sph_deriv3()
716 void GTOval_cart_deriv4(int ngrids, int *shls_slice, int *ao_loc, in GTOval_cart_deriv4()
725 void GTOval_sph_deriv4(int ngrids, int *shls_slice, int *ao_loc, in GTOval_sph_deriv4()
1086 void GTOval_cart_deriv0(int ngrids, int *shls_slice, int *ao_loc, in GTOval_cart_deriv0()
1093 void GTOval_sph_deriv0(int ngrids, int *shls_slice, int *ao_loc, in GTOval_sph_deriv0()
1108 void GTOval_cart_deriv1(int ngrids, int *shls_slice, int *ao_loc, in GTOval_cart_deriv1()
[all …]
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| H A D | grid_ao_drv.c | 64 int l, int nprim, int nctr, size_t ngrids, double fac) in GTOprim_exp()
104 static void _fill_grid2atm(double *grid2atm, double *coord, size_t bgrids, size_t ngrids, in _fill_grid2atm()
147 size_t nao, size_t ngrids, size_t bgrids, in GTOeval_sph_iter()
211 size_t nao, size_t ngrids, size_t bgrids, in GTOeval_cart_iter()
256 size_t nao, size_t ngrids, size_t bgrids, in GTOeval_spinor_iter()
340 int ngrids, int param[], int *shls_slice, int *ao_loc, in GTOeval_loop()
375 void GTOeval_sph_drv(FPtr_eval feval, FPtr_exp fexp, double fac, int ngrids, in GTOeval_sph_drv()
385 void GTOeval_cart_drv(FPtr_eval feval, FPtr_exp fexp, double fac, int ngrids, in GTOeval_cart_drv()
396 int ngrids, int param[], int *shls_slice, int *ao_loc, in GTOeval_spinor_drv()
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/pbc/ |
| H A D | grid_ao.c | 122 size_t ngrids, size_t bgrids, in _copy()
481 void PBCGTOval_cart_deriv0(int ngrids, int *shls_slice, int *ao_loc, in PBCGTOval_cart_deriv0()
493 void PBCGTOval_sph_deriv0(int ngrids, int *shls_slice, int *ao_loc, in PBCGTOval_sph_deriv0()
517 void PBCGTOval_sph_deriv1(int ngrids, int *shls_slice, int *ao_loc, in PBCGTOval_sph_deriv1()
541 void PBCGTOval_sph_deriv2(int ngrids, int *shls_slice, int *ao_loc, in PBCGTOval_sph_deriv2()
565 void PBCGTOval_sph_deriv3(int ngrids, int *shls_slice, int *ao_loc, in PBCGTOval_sph_deriv3()
589 void PBCGTOval_sph_deriv4(int ngrids, int *shls_slice, int *ao_loc, in PBCGTOval_sph_deriv4()
601 void PBCGTOval_cart(int ngrids, int *shls_slice, int *ao_loc, in PBCGTOval_cart()
614 void PBCGTOval_sph(int ngrids, int *shls_slice, int *ao_loc, in PBCGTOval_sph()
628 void PBCGTOval_ip_cart(int ngrids, int *shls_slice, int *ao_loc, in PBCGTOval_ip_cart()
[all …]
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/gto/autocode/ |
| H A D | auto_eval1.c | 10 int l, int np, int nc, size_t nao, size_t ngrids, size_t bgrids) in shell_eval_GTOval_ig()
116 void GTOval_ig_cart(int ngrids, int *shls_slice, int *ao_loc, in GTOval_ig_cart()
125 void GTOval_ig_sph(int ngrids, int *shls_slice, int *ao_loc, in GTOval_ig_sph()
134 void GTOval_ig_spinor(int ngrids, int *shls_slice, int *ao_loc, in GTOval_ig_spinor()
145 int l, int np, int nc, size_t nao, size_t ngrids, size_t bgrids) in shell_eval_GTOval_ipig()
303 void GTOval_ipig_cart(int ngrids, int *shls_slice, int *ao_loc, in GTOval_ipig_cart()
312 void GTOval_ipig_sph(int ngrids, int *shls_slice, int *ao_loc, in GTOval_ipig_sph()
439 void GTOval_sp_cart(int ngrids, int *shls_slice, int *ao_loc, in GTOval_sp_cart()
448 void GTOval_sp_sph(int ngrids, int *shls_slice, int *ao_loc, in GTOval_sp_sph()
646 void GTOval_ipsp_sph(int ngrids, int *shls_slice, int *ao_loc, in GTOval_ipsp_sph()
[all …]
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| /dports/science/mpb/mpb-1.11.1/mpb/ |
| H A D | material_grid.c | 134 material_grid *get_material_grids(geometric_object_list g, int *ngrids) in get_material_grids()
174 int material_grids_ntot(const material_grid *grids, int ngrids) in material_grids_ntot()
184 void material_grids_set(const double *u, material_grid *grids, int ngrids) in material_grids_set()
199 void material_grids_get(double *u, const material_grid *grids, int ngrids) in material_grids_get()
316 int ngrids) in material_grids_addgradient_point()
388 const material_grid *grids, int ngrids) in material_grids_addgradient()
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| /dports/science/libcint/libcint-5.1.0/src/ |
| H A D | g1e_grids.c | 21 FINT ngrids = shls[3] - shls[2]; in CINTinit_int1e_grids_EnvVars() local
58 FINT ngrids = envs->ngrids; in CINTg0_1e_grids() local
256 FINT ngrids = envs->ngrids; in CINTgout1e_grids() local
304 FINT ngrids = envs->ngrids; in CINTnabla1i_grids() local
346 FINT ngrids = envs->ngrids; in CINTnabla1j_grids() local
389 FINT ngrids = envs->ngrids; in CINTx1i_grids() local
418 FINT ngrids = envs->ngrids; in CINTx1j_grids() local
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| /dports/science/cdo/cdo-2.0.0/src/ |
| H A D | Setgrid.cc | 33 const auto ngrids = vlistNgrids(vlistID1); in changeGrid() local
51 const auto ngrids = vlistNgrids(vlistID1); in setGridtype() local
141 const auto ngrids = vlistNgrids(vlistID1); in setGridcellArea() local
161 const auto ngrids = vlistNgrids(vlistID1); in setGridMask() local
183 const auto ngrids = vlistNgrids(vlistID1); in unsetGridMask() local
196 const auto ngrids = vlistNgrids(vlistID1); in setProjParams() local
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| H A D | Fldstat.cc | 103 printWeightsWarning(int ngrids, const char *varname) in printWeightsWarning()
199 const auto ngrids = vlistNgrids(vlistID1); in Fldstat() local
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| H A D | Importfv3grid.cc | 41 const auto ngrids = vlistNgrids(vlistID1); in Importfv3grid() local
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| H A D | Samplegridicon.cc | 51 const auto ngrids = vlistNgrids(vlistID); in read_cellindex() local
141 const auto ngrids = vlistNgrids(vlistID); in read_grid() local
261 const auto ngrids = vlistNgrids(vlistID); in read_coordinates() local
511 const auto ngrids = vlistNgrids(vlistID1); in Samplegridicon() local
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| H A D | cdo_vlist.cc | 516 const auto ngrids = vlistNgrids(vlistID); in vlist_check_gridsize() local
725 const auto ngrids = vlistNgrids(vlistID); in vlist_get_first_spectral_grid() local
739 const auto ngrids = vlistNgrids(vlistID); in vlist_get_first_gaussian_grid() local
753 const auto ngrids = vlistNgrids(vlistID); in vlist_get_first_fourier_grid() local
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| H A D | Merstat.cc | 85 const auto ngrids = vlistNgrids(vlistID1); in Merstat() local
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| H A D | Enlarge.cc | 47 const auto ngrids = vlistNgrids(vlistID1); in Enlarge() local
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| /dports/math/py-yt/yt-4.0.1/yt/utilities/lib/ |
| H A D | amr_kdtools.pxd | 43 int ngrids,
51 int ngrids,
64 int ngrids,
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| /dports/science/py-pyscf/pyscf-2.0.1/examples/pbc/ |
| H A D | 30-ao_integrals.py | 118 ngrids = len(coulG) variable
131 ngrids = len(coulG) variable
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| /dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/src/mg/ |
| H A D | vmgrid.h | 86 int ngrids; /**< Number of grids in hiearchy */ member
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| /dports/science/tinker/tinker/apbs/include/linux/apbs/ |
| H A D | vmgrid.h | 78 int ngrids; /**< Number of grids in hiearchy */ member
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| /dports/science/tinker/tinker/apbs/include/macos/apbs/ |
| H A D | vmgrid.h | 78 int ngrids; /**< Number of grids in hiearchy */ member
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| /dports/science/libcint/libcint-5.1.0/scripts/ |
| H A D | erfc_tabulate.py | 51 ngrids = 31 variable
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| H A D | rys_tabulate.py | 17 ngrids = 14 variable
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| /dports/science/luscus/luscus_0.8.6/plugins/gvorb/ |
| H A D | lus2gvorb.c | 34 int ngrids; in a1() local
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