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Searched refs:xtb_atom_a (Results 1 – 6 of 6) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dxtb_ehess.F116 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)
H A Dxtb_coulomb.F205 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)
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H A Dxtb_matrices.F179 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)
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/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dxtb_ehess.F116 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)
H A Dxtb_coulomb.F205 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)
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H A Dxtb_matrices.F179 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)
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