/dports/science/libcint/libcint-5.1.0/examples/ |
H A D | time_c2h6.c | 62 bas[NPRIM_OF +BAS_SLOTS*n] = 6; in main() 69 bas[NPRIM_OF +BAS_SLOTS*n] = 3; in main() 76 bas[NPRIM_OF +BAS_SLOTS*n] = 1; in main() 83 bas[NPRIM_OF +BAS_SLOTS*n] = 3; in main() 90 bas[NPRIM_OF +BAS_SLOTS*n] = 1; in main() 145 bas[NPRIM_OF +BAS_SLOTS*n] = 6; in main() 152 bas[NPRIM_OF +BAS_SLOTS*n] = 3; in main() 159 bas[NPRIM_OF +BAS_SLOTS*n] = 1; in main() 166 bas[NPRIM_OF +BAS_SLOTS*n] = 1; in main() 173 bas[NPRIM_OF +BAS_SLOTS*n] = 3; in main() [all …]
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H A D | c_call_spheric.c | 49 bas[NPRIM_OF + BAS_SLOTS * n] = 3; in main() 69 bas[NPRIM_OF + BAS_SLOTS * n] = 1; in main() 82 bas[NPRIM_OF + BAS_SLOTS * n] = bas[NPRIM_OF + BAS_SLOTS * 0]; in main() 91 bas[NPRIM_OF + BAS_SLOTS * n] = bas[NPRIM_OF + BAS_SLOTS * 1]; in main()
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H A D | c_call_cartesian.c | 49 bas[NPRIM_OF + BAS_SLOTS * n] = 3; in main() 69 bas[NPRIM_OF + BAS_SLOTS * n] = 1; in main() 82 bas[NPRIM_OF + BAS_SLOTS * n] = bas[NPRIM_OF + BAS_SLOTS * 0]; in main() 91 bas[NPRIM_OF + BAS_SLOTS * n] = bas[NPRIM_OF + BAS_SLOTS * 1]; in main()
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H A D | c_call_spinor.c | 58 bas[NPRIM_OF + BAS_SLOTS * n] = 3; in main() 79 bas[NPRIM_OF + BAS_SLOTS * n] = 1; in main() 93 bas[NPRIM_OF + BAS_SLOTS * n] = bas[NPRIM_OF + BAS_SLOTS * 0]; in main() 103 bas[NPRIM_OF + BAS_SLOTS * n] = bas[NPRIM_OF + BAS_SLOTS * 1]; in main()
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H A D | julia_call.jl | 23 NPRIM_OF = 3 52 # ATOM_OF, ANG_OF, NPRIM_OF, NCTR_OF, KAPPA_OF, PTR_EXP, PTR_COEFF
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H A D | time_c60.c | 116 bas[NPRIM_OF +BAS_SLOTS*n] = 8; in main() 124 bas[NPRIM_OF +BAS_SLOTS*n] = 1; in main() 132 bas[NPRIM_OF +BAS_SLOTS*n] = 3; in main() 140 bas[NPRIM_OF +BAS_SLOTS*n] = 1; in main() 148 bas[NPRIM_OF +BAS_SLOTS*n] = 1; in main()
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H A D | python_call.py | 26 NPRIM_OF = 3 variable
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/dports/science/libcint/libcint-5.1.0/testsuite/ |
H A D | test_cint4c1e.py | 36 NPRIM_OF = 2 variable 64 bas[nh,NPRIM_OF] = 1 76 bas[nh,NPRIM_OF] = 2 92 bas[nh,NPRIM_OF] = 1 104 bas[nh,NPRIM_OF] = 1 124 bas[i+nh,NPRIM_OF] = bas[i,NPRIM_OF]
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H A D | test_3c2e.py | 36 NPRIM_OF = 2 variable 64 bas[nh,NPRIM_OF] = 1 76 bas[nh,NPRIM_OF] = 2 92 bas[nh,NPRIM_OF] = 1 104 bas[nh,NPRIM_OF] = 1 124 bas[i+nh,NPRIM_OF] = bas[i,NPRIM_OF] 140 bas[nfitid,NPRIM_OF] = 1 153 bas[nfitid1,NPRIM_OF] = 1
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H A D | test_c2s.py | 29 NPRIM_OF = 2 variable 57 bas[nh,NPRIM_OF] = 1 69 bas[nh,NPRIM_OF] = 2 85 bas[nh,NPRIM_OF] = 1 97 bas[nh,NPRIM_OF] = 1 117 bas[i+nh,NPRIM_OF] = bas[i,NPRIM_OF]
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H A D | test_cint.py | 39 NPRIM_OF = 2 variable 67 bas[nh,NPRIM_OF] = 1 79 bas[nh,NPRIM_OF] = 2 95 bas[nh,NPRIM_OF] = 1 107 bas[nh,NPRIM_OF] = 1 127 bas[i+nh,NPRIM_OF] = bas[i,NPRIM_OF]
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/dports/science/libcint/libcint-5.1.0/src/ |
H A D | cint4c1e.c | 55 FINT i_prim = bas(NPRIM_OF, i_sh); in CINT4c1e_loop_nopt() 56 FINT j_prim = bas(NPRIM_OF, j_sh); in CINT4c1e_loop_nopt() 57 FINT k_prim = bas(NPRIM_OF, k_sh); in CINT4c1e_loop_nopt() 58 FINT l_prim = bas(NPRIM_OF, l_sh); in CINT4c1e_loop_nopt() 246 FINT i_prim = bas(NPRIM_OF, shls[0]); \ 247 FINT j_prim = bas(NPRIM_OF, shls[1]); \ 248 FINT k_prim = bas(NPRIM_OF, shls[2]); \ 249 FINT l_prim = bas(NPRIM_OF, shls[3]); \
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H A D | cint3c1e.c | 71 FINT i_prim = bas(NPRIM_OF, i_sh); in CINT3c1e_loop_nopt() 72 FINT j_prim = bas(NPRIM_OF, j_sh); in CINT3c1e_loop_nopt() 73 FINT k_prim = bas(NPRIM_OF, k_sh); in CINT3c1e_loop_nopt() 208 FINT i_prim = bas(NPRIM_OF, i_sh); in CINT3c1e_nuc_loop_nopt() 209 FINT j_prim = bas(NPRIM_OF, j_sh); in CINT3c1e_nuc_loop_nopt() 210 FINT k_prim = bas(NPRIM_OF, k_sh); in CINT3c1e_nuc_loop_nopt() 357 FINT i_prim = bas(NPRIM_OF, shls[0]); \ 358 FINT j_prim = bas(NPRIM_OF, shls[1]); \ 359 FINT k_prim = bas(NPRIM_OF, shls[2]); \
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H A D | optimizer.c | 317 tot_prim += bas(NPRIM_OF, i); in CINTOpt_set_log_maxc() 327 iprim = bas(NPRIM_OF, i); in CINTOpt_set_log_maxc() 395 tot_prim += bas(NPRIM_OF, i); in CINTOpt_setij() 417 iprim = bas(NPRIM_OF,i); in CINTOpt_setij() 424 jprim = bas(NPRIM_OF,j); in CINTOpt_setij() 498 tot_prim += bas(NPRIM_OF, i); in CINTOpt_set_non0coeff() 499 tot_prim_ctr += bas(NPRIM_OF, i) * bas(NCTR_OF,i); in CINTOpt_set_non0coeff() 512 iprim = bas(NPRIM_OF, i); in CINTOpt_set_non0coeff()
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H A D | cint3c2e.c | 67 FINT i_prim = bas(NPRIM_OF, i_sh); in CINT3c2e_loop_nopt() 68 FINT j_prim = bas(NPRIM_OF, j_sh); in CINT3c2e_loop_nopt() 69 FINT k_prim = bas(NPRIM_OF, k_sh); in CINT3c2e_loop_nopt() 213 FINT i_prim = bas(NPRIM_OF, i_sh); \ 214 FINT j_prim = bas(NPRIM_OF, j_sh); \ 215 FINT k_prim = bas(NPRIM_OF, k_sh); \ 507 FINT i_prim = bas(NPRIM_OF, shls[0]); \ 508 FINT j_prim = bas(NPRIM_OF, shls[1]); \ 509 FINT k_prim = bas(NPRIM_OF, shls[2]); \
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H A D | cint_bas.c | 76 * bas(NPRIM_OF, i); in CINTtot_pgto_spheric() 90 s += CINTlen_spinor(i, bas) * bas(NPRIM_OF, i); in CINTtot_pgto_spinor()
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H A D | cint2e.c | 71 FINT i_prim = bas(NPRIM_OF, i_sh); in CINT2e_loop_nopt() 72 FINT j_prim = bas(NPRIM_OF, j_sh); in CINT2e_loop_nopt() 73 FINT k_prim = bas(NPRIM_OF, k_sh); in CINT2e_loop_nopt() 74 FINT l_prim = bas(NPRIM_OF, l_sh); in CINT2e_loop_nopt() 272 FINT i_prim = bas(NPRIM_OF, i_sh); \ 273 FINT j_prim = bas(NPRIM_OF, j_sh); \ 274 FINT k_prim = bas(NPRIM_OF, k_sh); \ 275 FINT l_prim = bas(NPRIM_OF, l_sh); \ 741 FINT i_prim = bas(NPRIM_OF, shls[0]); \ 742 FINT j_prim = bas(NPRIM_OF, shls[1]); \ [all …]
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H A D | cint2c2e.c | 67 FINT i_prim = bas(NPRIM_OF, i_sh); in CINT2c2e_loop_nopt() 68 FINT k_prim = bas(NPRIM_OF, k_sh); in CINT2c2e_loop_nopt() 156 FINT i_prim = bas(NPRIM_OF, i_sh); in CINT2c2e_loop() 157 FINT k_prim = bas(NPRIM_OF, k_sh); in CINT2c2e_loop()
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H A D | cint1e_grids.c | 45 FINT i_prim = bas(NPRIM_OF, i_sh); in CINT1e_grids_loop() 46 FINT j_prim = bas(NPRIM_OF, j_sh); in CINT1e_grids_loop() 213 FINT i_prim = bas(NPRIM_OF, shls[0]); in int1e_grids_cache_size() 214 FINT j_prim = bas(NPRIM_OF, shls[1]); in int1e_grids_cache_size()
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H A D | cint1e.c | 48 FINT i_prim = bas(NPRIM_OF, i_sh); in CINT1e_loop() 49 FINT j_prim = bas(NPRIM_OF, j_sh); in CINT1e_loop() 167 FINT i_prim = bas(NPRIM_OF, shls[0]); in int1e_cache_size() 168 FINT j_prim = bas(NPRIM_OF, shls[1]); in int1e_cache_size()
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/gto/test/ |
H A D | test_gridao.py | 84 NPRIM_OF = 2 variable 109 bas[nh,NPRIM_OF] = 1 120 bas[nh,NPRIM_OF] = 2 135 bas[nh,NPRIM_OF] = 1 146 bas[nh,NPRIM_OF] = 1 164 bas[i+nh,NPRIM_OF] = bas[i,NPRIM_OF]
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/gto/ |
H A D | nr_ecp_deriv.c | 134 const int npi = bas[NPRIM_OF+ish*BAS_SLOTS]; 135 const int npj = bas[NPRIM_OF+jsh*BAS_SLOTS]; 140 fakbas[i*BAS_SLOTS+NPRIM_OF ] = 1; 149 fakbas[i*BAS_SLOTS+NPRIM_OF ] = 1; 218 const int npi = bas[NPRIM_OF+ish*BAS_SLOTS]; 219 const int npj = bas[NPRIM_OF+jsh*BAS_SLOTS]; 489 const int npi = bas[NPRIM_OF+ish*BAS_SLOTS]; 490 const int npj = bas[NPRIM_OF+jsh*BAS_SLOTS]; 682 const int npi = bas[NPRIM_OF+ish*BAS_SLOTS]; 683 const int npj = bas[NPRIM_OF+jsh*BAS_SLOTS];
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H A D | grid_ao_drv.c | 170 np = bas[bas_id*BAS_SLOTS+NPRIM_OF]; in GTOeval_sph_iter() 232 np = bas[bas_id*BAS_SLOTS+NPRIM_OF]; in GTOeval_cart_iter() 282 np = bas[bas_id*BAS_SLOTS+NPRIM_OF]; in GTOeval_spinor_iter()
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H A D | nr_ecp.c | 4935 npk = ecpbas[ish*BAS_SLOTS+NPRIM_OF]; in ECPrad_part() 5184 const int np = bas[NPRIM_OF+ish*BAS_SLOTS]; in type2_facs_rad() 5345 const int iprim = bas[NPRIM_OF+ish*BAS_SLOTS]; in check_3c_overlap() 5346 const int jprim = bas[NPRIM_OF+jsh*BAS_SLOTS]; in check_3c_overlap() 5361 kprim = ecpbas[csh*BAS_SLOTS+NPRIM_OF]; in check_3c_overlap() 5865 const int npi = bas[NPRIM_OF+ish*BAS_SLOTS]; in ECPtype1_cart() 5866 const int npj = bas[NPRIM_OF+jsh*BAS_SLOTS]; in ECPtype1_cart() 6050 const int npi = bas[NPRIM_OF+ish*BAS_SLOTS]; in ECPscalar_cache_size() 6051 const int npj = bas[NPRIM_OF+jsh*BAS_SLOTS]; in ECPscalar_cache_size() 6402 npk = ecpbas[ib*BAS_SLOTS+NPRIM_OF]; in ECPscalar_optimizer()
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/dft/ |
H A D | multigrid.py | 28 from pyscf.gto import ATOM_OF, ANG_OF, NPRIM_OF, PTR_EXP, PTR_COEFF 67 assert(all(cell._bas[:,NPRIM_OF] == 1)) 185 assert(all(cell._bas[:,NPRIM_OF] == 1)) 364 fakemol._bas[0,gto.NPRIM_OF ] = 1 1459 cell_dense._bas[ib,NPRIM_OF] = np1 1487 cell_sparse._bas[ib,NPRIM_OF] = np1 1578 cell_dense._bas[ib,NPRIM_OF] = np1 1607 cell_sparse._bas[ib,NPRIM_OF] = np1 1767 return cell._bas[:,NPRIM_OF].sum()
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