Searched refs:xtb_atom_a (Results 1 – 6 of 6) sorted by relevance
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | xtb_ehess.F | 116 TYPE(xtb_atom_type), POINTER :: xtb_atom_a, xtb_atom_b, xtb_kind local 147 CALL get_qs_kind(qs_kind_set(ikind), xtb_parameter=xtb_atom_a) 148 CALL get_xtb_atom_param(xtb_atom_a, defined=defined, natorb=natorb_a) 154 CALL get_xtb_atom_param(xtb_atom_a, eta=etaa, lmax=lmaxa, kappa=kappaa, rcut=rcuta) 242 CALL get_qs_kind(qs_kind_set(ikind), xtb_parameter=xtb_atom_a) 244 CALL get_xtb_atom_param(xtb_atom_a, z=za, lao=laoa)
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H A D | xtb_coulomb.F | 205 CALL get_qs_kind(qs_kind_set(ikind), xtb_parameter=xtb_atom_a) 206 CALL get_xtb_atom_param(xtb_atom_a, defined=defined, natorb=natorb_a) 412 CALL get_qs_kind(qs_kind_set(ikind), xtb_parameter=xtb_atom_a) 414 CALL get_xtb_atom_param(xtb_atom_a, z=za, lao=laoa) 471 CALL get_qs_kind(qs_kind_set(ikind), xtb_parameter=xtb_atom_a) 473 CALL get_xtb_atom_param(xtb_atom_a, lao=laoa, natorb=ni) 545 CALL get_qs_kind(qs_kind_set(ikind), xtb_parameter=xtb_atom_a) 547 CALL get_xtb_atom_param(xtb_atom_a, z=za, lao=laoa) 839 TYPE(xtb_atom_type), POINTER :: xtb_atom_a, xtb_atom_b local 868 CALL get_qs_kind(qs_kind_set(ikind), xtb_parameter=xtb_atom_a) [all …]
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H A D | xtb_matrices.F | 179 TYPE(xtb_atom_type), POINTER :: xtb_atom_a, xtb_atom_b local 336 CALL get_qs_kind(qs_kind_set(ikind), xtb_parameter=xtb_atom_a) 337 CALL get_xtb_atom_param(xtb_atom_a, nshell=nshell, lval=lval, hen=hena) 352 CALL get_qs_kind(qs_kind_set(ikind), xtb_parameter=xtb_atom_a) 353 CALL get_xtb_atom_param(xtb_atom_a, defined=defined, natorb=natorb_a) 409 CALL get_qs_kind(qs_kind_set(ikind), xtb_parameter=xtb_atom_a) 410 CALL get_xtb_atom_param(xtb_atom_a, kx=kx(ikind)) 415 CALL get_qs_kind(qs_kind_set(ikind), xtb_parameter=xtb_atom_a) 416 CALL get_xtb_atom_param(xtb_atom_a, rcov=rcova) 435 CALL get_qs_kind(qs_kind_set(ikind), xtb_parameter=xtb_atom_a) [all …]
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | xtb_ehess.F | 116 TYPE(xtb_atom_type), POINTER :: xtb_atom_a, xtb_atom_b, xtb_kind local 147 CALL get_qs_kind(qs_kind_set(ikind), xtb_parameter=xtb_atom_a) 148 CALL get_xtb_atom_param(xtb_atom_a, defined=defined, natorb=natorb_a) 154 CALL get_xtb_atom_param(xtb_atom_a, eta=etaa, lmax=lmaxa, kappa=kappaa, rcut=rcuta) 242 CALL get_qs_kind(qs_kind_set(ikind), xtb_parameter=xtb_atom_a) 244 CALL get_xtb_atom_param(xtb_atom_a, z=za, lao=laoa)
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H A D | xtb_coulomb.F | 205 CALL get_qs_kind(qs_kind_set(ikind), xtb_parameter=xtb_atom_a) 206 CALL get_xtb_atom_param(xtb_atom_a, defined=defined, natorb=natorb_a) 412 CALL get_qs_kind(qs_kind_set(ikind), xtb_parameter=xtb_atom_a) 414 CALL get_xtb_atom_param(xtb_atom_a, z=za, lao=laoa) 471 CALL get_qs_kind(qs_kind_set(ikind), xtb_parameter=xtb_atom_a) 473 CALL get_xtb_atom_param(xtb_atom_a, lao=laoa, natorb=ni) 545 CALL get_qs_kind(qs_kind_set(ikind), xtb_parameter=xtb_atom_a) 547 CALL get_xtb_atom_param(xtb_atom_a, z=za, lao=laoa) 839 TYPE(xtb_atom_type), POINTER :: xtb_atom_a, xtb_atom_b local 868 CALL get_qs_kind(qs_kind_set(ikind), xtb_parameter=xtb_atom_a) [all …]
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H A D | xtb_matrices.F | 179 TYPE(xtb_atom_type), POINTER :: xtb_atom_a, xtb_atom_b local 335 CALL get_qs_kind(qs_kind_set(ikind), xtb_parameter=xtb_atom_a) 336 CALL get_xtb_atom_param(xtb_atom_a, nshell=nshell, lval=lval, hen=hena) 351 CALL get_qs_kind(qs_kind_set(ikind), xtb_parameter=xtb_atom_a) 352 CALL get_xtb_atom_param(xtb_atom_a, defined=defined, natorb=natorb_a) 408 CALL get_qs_kind(qs_kind_set(ikind), xtb_parameter=xtb_atom_a) 409 CALL get_xtb_atom_param(xtb_atom_a, kx=kx(ikind)) 414 CALL get_qs_kind(qs_kind_set(ikind), xtb_parameter=xtb_atom_a) 415 CALL get_xtb_atom_param(xtb_atom_a, rcov=rcova) 434 CALL get_qs_kind(qs_kind_set(ikind), xtb_parameter=xtb_atom_a) [all …]
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