Searched defs:build_dftb_coulomb (Results 1 – 2 of 2) sorted by relevance
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | qs_dftb_coulomb.F | 109 CHARACTER(len=*), PARAMETER :: routineN = 'build_dftb_coulomb', & argument
112 INTEGER :: atom_i, atom_j, blk, ewald_type, handle, i, ia, iac, iatom, ic, icol, ikind, img, &
113 irow, is, jatom, jkind, natom, natorb_a, natorb_b, nimg, nkind, nmat
117 LOGICAL :: defined, do_ewald, do_gamma_stress, &
118 found, hb_sr_damp, use_virial
119 REAL(KIND=dp) :: alpha, ddr, deth, dgam, dr, drm, drp, &
120 fi, ga, gb, gmat, gmij, hb_para, zeff
122 REAL(KIND=dp), DIMENSION(0:3) :: eta_a, eta_b
123 REAL(KIND=dp), DIMENSION(3) :: fij, rij
124 REAL(KIND=dp), DIMENSION(:, :), POINTER :: dsblock, gmcharge, ksblock, pblock, &
[all …]
|
| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | qs_dftb_coulomb.F | 109 CHARACTER(len=*), PARAMETER :: routineN = 'build_dftb_coulomb', & argument
112 INTEGER :: atom_i, atom_j, blk, ewald_type, handle, i, ia, iac, iatom, ic, icol, ikind, img, &
113 irow, is, jatom, jkind, natom, natorb_a, natorb_b, nimg, nkind, nmat
117 LOGICAL :: defined, do_ewald, do_gamma_stress, &
118 found, hb_sr_damp, use_virial
119 REAL(KIND=dp) :: alpha, ddr, deth, dgam, dr, drm, drp, &
120 fi, ga, gb, gmat, gmij, hb_para, zeff
122 REAL(KIND=dp), DIMENSION(0:3) :: eta_a, eta_b
123 REAL(KIND=dp), DIMENSION(3) :: fij, rij
124 REAL(KIND=dp), DIMENSION(:, :), POINTER :: dsblock, gmcharge, ksblock, pblock, &
[all …]
|