1c $Id$ 2c 3critical path 4-------------------------------------------------------------------------------- 5. int_init(num_basis, basis_array) : generate internal int structures 6. int_terminate() : throw away internal int structures 7. int_mem(max1e, maxg, mscratch_1e, mscratch_2e) 8. int_mem_1e(max1e, mscratch_1e) 9. int_mem_h1(max1e, mscratch_1e) 10. int_mem_2e4c(maxg, mscratch_2e) 11... two electron 12... 4 center 2e integrals 13... eri = <bra_g(ish).bra_g(jsh) | ket_g(ksh).ket_g(lsh)> 14. int_2e4c (bra_basis, ish, jsh, ket_basis, ksh, lsh, lscr, scr, leri, eri) 15. int_l2e4c(bra_basis, ish, jsh, ket_basis, ksh, lsh, zerotol, 16 canonicalize, leri, eri, nint, ilab, jlab, klab, llab, lscr, scr) 17 18... one electron integrals 19. int_1eke (i_basis, ish, j_basis, jsh, lscr, scr, lke, Ke) 20. int_1epe (i_basis, ish, j_basis, jsh, lscr, scr, lpe, Pe) 21. int_1eov (i_basis, ish, j_basis, jsh, lscr, scr, lov, Ov) 22. int_1eh1 (i_basis, ish, j_basis, jsh, lscr, scr, lh1, H1) 23. int_1eall(i_basis, ish, j_basis, jsh, lscr, scr, lstv, S, T, V) 24. int_lgen1e (i_basis, ish, j_basis, jsh, zerotol, ilab, jlab, len[S|T|V|H1], [S|T|V|H1], [nums|numt|numv|numh1]) 25. int_l1eall (i_basis, ish, j_basis, jsh, zerotol, ilab, jlab, S, T, V, numstv) 26 27next to be done 28-------------------------------------------------------------------------------- 29. int_mem_2e3c(max3, mscratch_3_2e) 30. int_mem_2e2c(max2, mscratch_2_2e) 31. int_mem_3ov(max3ov, mscratch_3ov) 32 33 34. 3 center 2e integrals 35... eri = <bra_g(ish)|ket_g(jsh).ket_g(ksh)> 36. int_2e3c (bra_basis, ish, ket_basis, jsh, ksh, lscr, scr, leri, eri) 37. int_l2e3c (bra_basis, ish, ket_basis, jsh, ksh, zerotol, canket, 38 leri, eri, nint, ilab, jlab, klab, lscr, scr) 39 40. 2 center 2e integrals 41... eri = <bra_g(ish)|ket_g(jsh)> 42. int_2e2c (bra_basis, ish, ket_basis, jsh, lscr, scr, leri, eri) 43. int_l2e2c (bra_basis, ish, ket_basis, jsh, zerotol, leri, eri, 44 nint, ilab, jlab, lscr, scr) 45 46 47... one_3c_int = <i_g(ish).j_g(jsh).k_g(ksh)> 48. int_1e3ov(i_basis, ish, j_basis, jsh, k_basis, ksh, lscr, 49 scr, lov3, OV3) 50. int_l1e3ov(i_basis, ish, j_basis, jsh, k_basis, ksh, zerotol, 51 lov3, OV3, ilab, jlab, klab, numov3, lscr, scr) 52 53 54less critical 55-------------------------------------------------------------------------------- 56 int_mpole(i_basis, j_basis, Lvalue, ish, jsh, lscr, scr, MPINTS) 57 int_lmpole(i_basis, j_basis, Lvalue, ish, jsh, MPINTS, ilab, jlab, zerotol) 58 59 60 61lots later 62-------------------------------------------------------------------------------- 63 int_set_eri_timing() 64 int_report_eri_timings() 65 66 67 derivative 68 2nd deriv 69 general contraction 70 71