Searched defs:build_dftb_matrices (Results 1 – 2 of 2) sorted by relevance
| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | qs_dftb_matrices.F | 101 CHARACTER(LEN=*), PARAMETER :: routineN = 'build_dftb_matrices', & argument
104 INTEGER :: after, atom_a, atom_b, handle, i, iatom, ic, icol, ikind, img, irow, iw, jatom, &
105 jkind, l1, l2, la, lb, llm, lmaxi, lmaxj, m, n1, n2, n_urpoly, natom, natorb_a, natorb_b, &
106 nderivatives, ngrd, ngrdcut, nimg, nkind, spdim
111 REAL(KIND=dp) :: ddr, dgrd, dr, erep, erepij, f0, f1, &
112 foab, fow, s_cut, urep_cut
116 … REAL(KIND=dp), DIMENSION(3) :: drij, force_ab, force_rr, force_w, rij, &
118 REAL(KIND=dp), DIMENSION(:, :), POINTER :: dfblock, dsblock, fblock, fmatij, &
119 fmatji, pblock, sblock, scoeff, &
120 smatij, smatji, spxr, wblock
[all …]
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | qs_dftb_matrices.F | 101 CHARACTER(LEN=*), PARAMETER :: routineN = 'build_dftb_matrices', & argument
104 INTEGER :: after, atom_a, atom_b, handle, i, iatom, ic, icol, ikind, img, irow, iw, jatom, &
105 jkind, l1, l2, la, lb, llm, lmaxi, lmaxj, m, n1, n2, n_urpoly, natom, natorb_a, natorb_b, &
106 nderivatives, ngrd, ngrdcut, nimg, nkind, spdim
111 REAL(KIND=dp) :: ddr, dgrd, dr, erep, erepij, f0, f1, &
112 foab, fow, s_cut, urep_cut
116 … REAL(KIND=dp), DIMENSION(3) :: drij, force_ab, force_rr, force_w, rij, &
118 REAL(KIND=dp), DIMENSION(:, :), POINTER :: dfblock, dsblock, fblock, fmatij, &
119 fmatji, pblock, sblock, scoeff, &
120 smatij, smatji, spxr, wblock
[all …]
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