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Searched refs:PTR_COEFF (Results 1 – 25 of 43) sorted by relevance

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/dports/science/libcint/libcint-5.1.0/examples/
H A Dtime_c2h6.c65 bas[PTR_COEFF+BAS_SLOTS*n] = off+6; in main()
72 bas[PTR_COEFF+BAS_SLOTS*n] = off+15; in main()
79 bas[PTR_COEFF+BAS_SLOTS*n] = off+19; in main()
86 bas[PTR_COEFF+BAS_SLOTS*n] = off+23; in main()
93 bas[PTR_COEFF+BAS_SLOTS*n] = off+27; in main()
148 bas[PTR_COEFF+BAS_SLOTS*n] = off+17; in main()
155 bas[PTR_COEFF+BAS_SLOTS*n] = off+23; in main()
162 bas[PTR_COEFF+BAS_SLOTS*n] = off+26; in main()
169 bas[PTR_COEFF+BAS_SLOTS*n] = off+27; in main()
176 bas[PTR_COEFF+BAS_SLOTS*n] = off+28; in main()
[all …]
H A Dc_call_spheric.c56 bas[PTR_COEFF+ BAS_SLOTS * n] = off; in main()
74 bas[PTR_COEFF+ BAS_SLOTS * n] = off; in main()
85 bas[PTR_COEFF+ BAS_SLOTS * n] = bas[PTR_COEFF+ BAS_SLOTS * 0]; in main()
94 bas[PTR_COEFF+ BAS_SLOTS * n] = bas[PTR_COEFF+ BAS_SLOTS * 1]; in main()
H A Dc_call_cartesian.c56 bas[PTR_COEFF+ BAS_SLOTS * n] = off; in main()
74 bas[PTR_COEFF+ BAS_SLOTS * n] = off; in main()
85 bas[PTR_COEFF+ BAS_SLOTS * n] = bas[PTR_COEFF+ BAS_SLOTS * 0]; in main()
94 bas[PTR_COEFF+ BAS_SLOTS * n] = bas[PTR_COEFF+ BAS_SLOTS * 1]; in main()
H A Dc_call_spinor.c66 bas[PTR_COEFF+ BAS_SLOTS * n] = off; in main()
85 bas[PTR_COEFF+ BAS_SLOTS * n] = off; in main()
97 bas[PTR_COEFF+ BAS_SLOTS * n] = bas[PTR_COEFF+ BAS_SLOTS * 0]; in main()
107 bas[PTR_COEFF+ BAS_SLOTS * n] = bas[PTR_COEFF+ BAS_SLOTS * 1]; in main()
H A Djulia_call.jl27 PTR_COEFF = 7
52 # ATOM_OF, ANG_OF, NPRIM_OF, NCTR_OF, KAPPA_OF, PTR_EXP, PTR_COEFF
H A Dtime_c60.c119 bas[PTR_COEFF+BAS_SLOTS*n] = off+8; in main()
127 bas[PTR_COEFF+BAS_SLOTS*n] = off+25; in main()
135 bas[PTR_COEFF+BAS_SLOTS*n] = off+29; in main()
143 bas[PTR_COEFF+BAS_SLOTS*n] = off+33; in main()
151 bas[PTR_COEFF+BAS_SLOTS*n] = off+35; in main()
H A Dpython_call.py30 PTR_COEFF = 7 variable
/dports/science/libcint/libcint-5.1.0/testsuite/
H A Dtest_cint4c1e.py40 PTR_COEFF = 6 variable
68 bas[nh,PTR_COEFF] = off + 1
81 bas[nh,PTR_COEFF] = off + 2
96 bas[nh,PTR_COEFF] = off + 1
108 bas[nh,PTR_COEFF] = off + 1
127 bas[i+nh,PTR_COEFF]= bas[i,PTR_COEFF] + n
128 env[bas[i+nh,PTR_COEFF]] /= 2 * env[bas[i,PTR_EXP]]
130 env[bas[5,PTR_COEFF]+0] = env[bas[1,PTR_COEFF]+0] / (2 * env[bas[1,PTR_EXP]+0])
131 env[bas[5,PTR_COEFF]+1] = env[bas[1,PTR_COEFF]+1] / (2 * env[bas[1,PTR_EXP]+1])
132 env[bas[5,PTR_COEFF]+2] = env[bas[1,PTR_COEFF]+2] / (2 * env[bas[1,PTR_EXP]+0])
[all …]
H A Dtest_3c2e.py40 PTR_COEFF = 6 variable
68 bas[nh,PTR_COEFF] = off + 1
81 bas[nh,PTR_COEFF] = off + 2
96 bas[nh,PTR_COEFF] = off + 1
108 bas[nh,PTR_COEFF] = off + 1
127 bas[i+nh,PTR_COEFF]= bas[i,PTR_COEFF] + n
130 env[bas[5,PTR_COEFF]+0] = env[bas[1,PTR_COEFF]+0] / (2 * env[bas[1,PTR_EXP]+0])
131 env[bas[5,PTR_COEFF]+1] = env[bas[1,PTR_COEFF]+1] / (2 * env[bas[1,PTR_EXP]+1])
132 env[bas[5,PTR_COEFF]+2] = env[bas[1,PTR_COEFF]+2] / (2 * env[bas[1,PTR_EXP]+0])
133 env[bas[5,PTR_COEFF]+3] = env[bas[1,PTR_COEFF]+3] / (2 * env[bas[1,PTR_EXP]+1])
[all …]
H A Dtest_c2s.py33 PTR_COEFF = 6 variable
61 bas[nh,PTR_COEFF] = off + 1
74 bas[nh,PTR_COEFF] = off + 2
89 bas[nh,PTR_COEFF] = off + 1
101 bas[nh,PTR_COEFF] = off + 1
120 bas[i+nh,PTR_COEFF]= bas[i,PTR_COEFF] + n
121 env[bas[i+nh,PTR_COEFF]] /= 2 * env[bas[i,PTR_EXP]]
123 env[bas[5,PTR_COEFF]+0] = env[bas[1,PTR_COEFF]+0] / (2 * env[bas[1,PTR_EXP]+0])
124 env[bas[5,PTR_COEFF]+1] = env[bas[1,PTR_COEFF]+1] / (2 * env[bas[1,PTR_EXP]+1])
125 env[bas[5,PTR_COEFF]+2] = env[bas[1,PTR_COEFF]+2] / (2 * env[bas[1,PTR_EXP]+0])
[all …]
H A Dtest_cint.py43 PTR_COEFF = 6 variable
71 bas[nh,PTR_COEFF] = off + 1
84 bas[nh,PTR_COEFF] = off + 2
99 bas[nh,PTR_COEFF] = off + 1
111 bas[nh,PTR_COEFF] = off + 1
130 bas[i+nh,PTR_COEFF]= bas[i,PTR_COEFF] + n
131 env[bas[i+nh,PTR_COEFF]] /= 2 * env[bas[i,PTR_EXP]]
133 env[bas[5,PTR_COEFF]+0] = env[bas[1,PTR_COEFF]+0] / (2 * env[bas[1,PTR_EXP]+0])
134 env[bas[5,PTR_COEFF]+1] = env[bas[1,PTR_COEFF]+1] / (2 * env[bas[1,PTR_EXP]+1])
135 env[bas[5,PTR_COEFF]+2] = env[bas[1,PTR_COEFF]+2] / (2 * env[bas[1,PTR_EXP]+0])
[all …]
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/gto/test/
H A Dtest_gridao.py88 PTR_COEFF = 6 variable
113 bas[nh,PTR_COEFF] = off + 1
125 bas[nh,PTR_COEFF] = off + 2
139 bas[nh,PTR_COEFF] = off + 1
150 bas[nh,PTR_COEFF] = off + 1
167 bas[i+nh,PTR_COEFF]= bas[i,PTR_COEFF] + n
168 env[bas[i+nh,PTR_COEFF]] /= 2 * env[bas[i,PTR_EXP]]
169 env[bas[5,PTR_COEFF]+0] = env[bas[1,PTR_COEFF]+0] / (2 * env[bas[1,PTR_EXP]+0])
170 env[bas[5,PTR_COEFF]+1] = env[bas[1,PTR_COEFF]+1] / (2 * env[bas[1,PTR_EXP]+1])
171 env[bas[5,PTR_COEFF]+2] = env[bas[1,PTR_COEFF]+2] / (2 * env[bas[1,PTR_EXP]+0])
[all …]
/dports/science/libcint/libcint-5.1.0/src/
H A Dcint3c1e.c80 double *ci = env + bas(PTR_COEFF, i_sh); in CINT3c1e_loop_nopt()
81 double *cj = env + bas(PTR_COEFF, j_sh); in CINT3c1e_loop_nopt()
82 double *ck = env + bas(PTR_COEFF, k_sh); in CINT3c1e_loop_nopt()
217 double *ci = env + bas(PTR_COEFF, i_sh); in CINT3c1e_nuc_loop_nopt()
218 double *cj = env + bas(PTR_COEFF, j_sh); in CINT3c1e_nuc_loop_nopt()
219 double *ck = env + bas(PTR_COEFF, k_sh); in CINT3c1e_nuc_loop_nopt()
H A Dcint2c2e.c71 double *ci = env + bas(PTR_COEFF, i_sh); in CINT2c2e_loop_nopt()
72 double *ck = env + bas(PTR_COEFF, k_sh); in CINT2c2e_loop_nopt()
160 double *ci = env + bas(PTR_COEFF, i_sh); in CINT2c2e_loop()
161 double *ck = env + bas(PTR_COEFF, k_sh); in CINT2c2e_loop()
H A Dcint4c1e.c67 double *ci = env + bas(PTR_COEFF, i_sh); in CINT4c1e_loop_nopt()
68 double *cj = env + bas(PTR_COEFF, j_sh); in CINT4c1e_loop_nopt()
69 double *ck = env + bas(PTR_COEFF, k_sh); in CINT4c1e_loop_nopt()
70 double *cl = env + bas(PTR_COEFF, l_sh); in CINT4c1e_loop_nopt()
H A Dcint3c2e.c75 double *ci = env + bas(PTR_COEFF, i_sh); in CINT3c2e_loop_nopt()
76 double *cj = env + bas(PTR_COEFF, j_sh); in CINT3c2e_loop_nopt()
77 double *ck = env + bas(PTR_COEFF, k_sh); in CINT3c2e_loop_nopt()
219 double *ci = env + bas(PTR_COEFF, i_sh); \
220 double *cj = env + bas(PTR_COEFF, j_sh); \
221 double *ck = env + bas(PTR_COEFF, k_sh); \
H A Dcint2e.c83 double *ci = env + bas(PTR_COEFF, i_sh); in CINT2e_loop_nopt()
84 double *cj = env + bas(PTR_COEFF, j_sh); in CINT2e_loop_nopt()
85 double *ck = env + bas(PTR_COEFF, k_sh); in CINT2e_loop_nopt()
86 double *cl = env + bas(PTR_COEFF, l_sh); in CINT2e_loop_nopt()
280 double *ci = env + bas(PTR_COEFF, i_sh); \
281 double *cj = env + bas(PTR_COEFF, j_sh); \
282 double *ck = env + bas(PTR_COEFF, k_sh); \
283 double *cl = env + bas(PTR_COEFF, l_sh); \
H A Dcint1e_grids.c53 double *ci = env + bas(PTR_COEFF, i_sh); in CINT1e_grids_loop()
54 double *cj = env + bas(PTR_COEFF, j_sh); in CINT1e_grids_loop()
H A Dcint1e.c52 double *ci = env + bas(PTR_COEFF, i_sh); in CINT1e_loop()
53 double *cj = env + bas(PTR_COEFF, j_sh); in CINT1e_loop()
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/df/test/
H A Dtest_df.py143 ptr = auxcell._bas[ib, gto.mole.PTR_COEFF]
144 ptr1 = auxcell1._bas[ib, gto.mole.PTR_COEFF]
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/gto/
H A Dnr_ecp_deriv.c143 fakbas[i*BAS_SLOTS+PTR_COEFF] = bas[ish*BAS_SLOTS+PTR_EXP] + i;
152 fakbas[i*BAS_SLOTS+PTR_COEFF] = bas[jsh*BAS_SLOTS+PTR_EXP] + i;
233 const double *ci = env + bas[PTR_COEFF+ish*BAS_SLOTS];
234 const double *cj = env + bas[PTR_COEFF+jsh*BAS_SLOTS];
506 const double *ci = env + bas[PTR_COEFF+ish*BAS_SLOTS];
507 const double *cj = env + bas[PTR_COEFF+jsh*BAS_SLOTS];
700 const double *ci = env + bas[PTR_COEFF+ish*BAS_SLOTS];
701 const double *cj = env + bas[PTR_COEFF+jsh*BAS_SLOTS];
H A Dgrid_ao_drv.c176 pcoeff = env + bas[bas_id*BAS_SLOTS+PTR_COEFF]; in GTOeval_sph_iter()
238 pcoeff = env + bas[bas_id*BAS_SLOTS+PTR_COEFF]; in GTOeval_cart_iter()
288 pcoeff = env + bas[bas_id*BAS_SLOTS+PTR_COEFF]; in GTOeval_spinor_iter()
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/gto/test/
H A Dtest_cell.py409 ptr = cell._bas[ib, gto.mole.PTR_COEFF]
410 ptr1 = cell1._bas[ib, gto.mole.PTR_COEFF]
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/dft/
H A Dgrid_basis.c44 pcoeff = env + bas[PTR_COEFF]; in VXCnr_ao_screen()
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/pbc/
H A Dgrid_ao.c83 pcoeff = env + bas[PTR_COEFF+bas_id*BAS_SLOTS]; in PBCnr_ao_screen()
227 pcoeff = env + bas[bas_id*BAS_SLOTS+PTR_COEFF]; in PBCeval_cart_iter()
335 pcoeff = env + bas[bas_id*BAS_SLOTS+PTR_COEFF]; in PBCeval_sph_iter()

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