/dports/science/libcint/libcint-5.1.0/examples/ |
H A D | time_c2h6.c | 65 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 …]
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H A D | c_call_spheric.c | 56 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()
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H A D | c_call_cartesian.c | 56 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()
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H A D | c_call_spinor.c | 66 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()
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H A D | julia_call.jl | 27 PTR_COEFF = 7 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 | 119 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()
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H A D | python_call.py | 30 PTR_COEFF = 7 variable
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/dports/science/libcint/libcint-5.1.0/testsuite/ |
H A D | test_cint4c1e.py | 40 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 …]
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H A D | test_3c2e.py | 40 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 …]
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H A D | test_c2s.py | 33 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 …]
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H A D | test_cint.py | 43 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 …]
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/gto/test/ |
H A D | test_gridao.py | 88 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 …]
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/dports/science/libcint/libcint-5.1.0/src/ |
H A D | cint3c1e.c | 80 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()
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H A D | cint2c2e.c | 71 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()
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H A D | cint4c1e.c | 67 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()
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H A D | cint3c2e.c | 75 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); \
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H A D | cint2e.c | 83 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); \
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H A D | cint1e_grids.c | 53 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()
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H A D | cint1e.c | 52 double *ci = env + bas(PTR_COEFF, i_sh); in CINT1e_loop() 53 double *cj = env + bas(PTR_COEFF, j_sh); in CINT1e_loop()
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/df/test/ |
H A D | test_df.py | 143 ptr = auxcell._bas[ib, gto.mole.PTR_COEFF] 144 ptr1 = auxcell1._bas[ib, gto.mole.PTR_COEFF]
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/gto/ |
H A D | nr_ecp_deriv.c | 143 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];
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H A D | grid_ao_drv.c | 176 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()
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/gto/test/ |
H A D | test_cell.py | 409 ptr = cell._bas[ib, gto.mole.PTR_COEFF] 410 ptr1 = cell1._bas[ib, gto.mole.PTR_COEFF]
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/dft/ |
H A D | grid_basis.c | 44 pcoeff = env + bas[PTR_COEFF]; in VXCnr_ao_screen()
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/pbc/ |
H A D | grid_ao.c | 83 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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