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Searched refs:NPRIM_OF (Results 1 – 25 of 41) sorted by relevance

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/dports/science/libcint/libcint-5.1.0/examples/
H A Dtime_c2h6.c62 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 …]
H A Dc_call_spheric.c49 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()
H A Dc_call_cartesian.c49 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()
H A Dc_call_spinor.c58 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()
H A Djulia_call.jl23 NPRIM_OF = 3
52 # ATOM_OF, ANG_OF, NPRIM_OF, NCTR_OF, KAPPA_OF, PTR_EXP, PTR_COEFF
H A Dtime_c60.c116 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()
H A Dpython_call.py26 NPRIM_OF = 3 variable
/dports/science/libcint/libcint-5.1.0/testsuite/
H A Dtest_cint4c1e.py36 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]
H A Dtest_3c2e.py36 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
H A Dtest_c2s.py29 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]
H A Dtest_cint.py39 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]
/dports/science/libcint/libcint-5.1.0/src/
H A Dcint4c1e.c55 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]); \
H A Dcint3c1e.c71 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]); \
H A Doptimizer.c317 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()
H A Dcint3c2e.c67 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]); \
H A Dcint_bas.c76 * bas(NPRIM_OF, i); in CINTtot_pgto_spheric()
90 s += CINTlen_spinor(i, bas) * bas(NPRIM_OF, i); in CINTtot_pgto_spinor()
H A Dcint2e.c71 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 …]
H A Dcint2c2e.c67 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()
H A Dcint1e_grids.c45 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()
H A Dcint1e.c48 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()
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/gto/test/
H A Dtest_gridao.py84 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]
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/gto/
H A Dnr_ecp_deriv.c134 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];
H A Dgrid_ao_drv.c170 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()
H A Dnr_ecp.c4935 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()
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/dft/
H A Dmultigrid.py28 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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