Searched defs:build_xtb_matrices (Results 1 – 2 of 2) sorted by relevance
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | xtb_matrices.F | 120 CHARACTER(LEN=*), PARAMETER :: routineN = 'build_xtb_matrices', & argument
123 INTEGER :: after, atom_a, atom_b, atom_c, handle, i, iatom, ic, icol, ikind, img, ir, irow, &
124 iset, iw, j, jatom, jkind, jset, katom, kkind, la, lb, ldsab, lmaxa, lmaxb, maxder, maxs, &
125 n1, n2, na, natom, natorb_a, natorb_b, nb, ncoa, ncob, nderivatives, nimg, nkind, nsa, &
126 nsb, nseta, nsetb, nshell, sgfa, sgfb, za, zat, zb
128 INTEGER, DIMENSION(25) :: laoa, laob, lval, naoa, naob
138 REAL(KIND=dp) :: alphaa, alphab, derepij, dfp, dhij, dr, drk, drx, ena, enb, erep, erepij, &
139 etaa, etab, exb, f0, f1, fen, fhua, fhub, fhud, foab, hij, k2sh, kab, kcnd, kcnp, kcns, &
140 kd, ken, kf, kg, kia, kjb, kp, ks, ksp, kx2, kxr, rcova, rcovab, rcovb, rrab, zneffa, &
149 … REAL(KIND=dp), DIMENSION(5) :: dpia, dpib, hena, henb, kappaa, kappab, &
[all …]
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | xtb_matrices.F | 120 CHARACTER(LEN=*), PARAMETER :: routineN = 'build_xtb_matrices', & argument
123 INTEGER :: after, atom_a, atom_b, atom_c, handle, i, iatom, ic, icol, ikind, img, ir, irow, &
124 iset, iw, j, jatom, jkind, jset, katom, kkind, la, lb, ldsab, lmaxa, lmaxb, maxder, maxs, &
125 n1, n2, na, natom, natorb_a, natorb_b, nb, ncoa, ncob, nderivatives, nimg, nkind, nsa, &
126 nsb, nseta, nsetb, nshell, sgfa, sgfb, za, zat, zb
128 INTEGER, DIMENSION(25) :: laoa, laob, lval, naoa, naob
138 REAL(KIND=dp) :: alphaa, alphab, derepij, dfp, dhij, dr, drk, drx, ena, enb, erep, erepij, &
139 etaa, etab, exb, f0, f1, fen, fhua, fhub, fhud, foab, hij, k2sh, kab, kcnd, kcnp, kcns, &
140 kd, ken, kf, kg, kia, kjb, kp, ks, ksp, kx2, kxr, rcova, rcovab, rcovb, rrab, zneffa, &
149 … REAL(KIND=dp), DIMENSION(5) :: dpia, dpib, hena, henb, kappaa, kappab, &
[all …]
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