Searched defs:calculate_o3c_libint_integrals (Results 1 – 1 of 1) sorted by relevance
| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | qs_o3c_methods.F | 343 CHARACTER(len=*), PARAMETER :: routineN = 'calculate_o3c_libint_integrals', & argument
346 INTEGER :: egfa, egfb, egfc, handle, i, ibasis, ikind, ilist, imax, iset, jkind, jset, &
347 kkind, kset, m_max, max_nset, maxli, maxlj, maxlk, mepos, nbasis, ncoa, ncob, ncoc, ni, &
348 nj, nk, nseta, nsetb, nsetc, nspin, nthread, sgfa, sgfb, sgfc, unit_id
349 … INTEGER, DIMENSION(:), POINTER :: la_max, la_min, lb_max, lb_min, lc_max, &
350 lc_min, npgfa, npgfb, npgfc, nsgfa, &
352 INTEGER, DIMENSION(:, :), POINTER :: first_sgfa, first_sgfb, first_sgfc
354 REAL(dp) :: dij, dik, djk, max_val, my_eps_screen, &
359 REAL(dp), DIMENSION(3) :: ri, rij, rik, rj, rjk, rk
361 … REAL(dp), DIMENSION(:, :), POINTER :: rpgf_a, rpgf_b, rpgf_c, sphi_a, sphi_b, &
[all …]
|