Home
last modified time | relevance | path

Searched refs:atom_kind (Results 1 – 20 of 20) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_linres_nmr_shift.F731 TYPE(atomic_kind_type), POINTER :: atom_kind local
737 … NULLIFY (cs, cs_nics, r_nics, cs_loc, cs_nics_loc, logger, particle_set, atom_kind, dft_control)
864 atom_kind => particle_set(iatom)%atomic_kind
865 CALL get_atomic_kind(atom_kind, name=name, element_symbol=element_symbol)
889 atom_kind => particle_set(iatom)%atomic_kind
890 CALL get_atomic_kind(atom_kind, name=name, element_symbol=element_symbol)
H A Dxas_tdp_atom.F1201 grid_atom => xas_atom_env%grid_atom_set(atom_kind)%grid_atom
1206 ri_sphi_so => xas_atom_env%ri_sphi_so(atom_kind)%array
1220 ga => xas_atom_env%ga(atom_kind)%array
1221 gr => xas_atom_env%gr(atom_kind)%array
1223 dga1 => xas_atom_env%dga1(atom_kind)%array
1224 dga2 => xas_atom_env%dga2(atom_kind)%array
1225 dgr1 => xas_atom_env%dgr1(atom_kind)%array
1226 dgr2 => xas_atom_env%dgr2(atom_kind)%array
1257 DO iso_proc = 1, batch_info%nso_proc(atom_kind)
1670 SUBROUTINE compute_norm_drho(rho_set, atom_kind, xas_atom_env) argument
[all …]
H A Dmp2_optimize_ri_basis.F1207 TYPE(qs_kind_type), POINTER :: atom_kind local
1229 NULLIFY (atom_kind)
1230 atom_kind => qs_kind_set(ikind)
1232 CALL get_qs_kind(qs_kind=atom_kind, basis_set=orb_basis_a, basis_type="RI_AUX")
1327 CALL get_qs_kind(qs_kind=atom_kind, basis_set=orb_basis_a)
H A Dmp2_ri_libint.F181 TYPE(qs_kind_type), POINTER :: atom_kind local
193 NULLIFY (atom_kind)
194 atom_kind => qs_kind_set(ikind)
197 CALL get_qs_kind(qs_kind=atom_kind, &
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_linres_nmr_shift.F731 TYPE(atomic_kind_type), POINTER :: atom_kind local
737 … NULLIFY (cs, cs_nics, r_nics, cs_loc, cs_nics_loc, logger, particle_set, atom_kind, dft_control)
864 atom_kind => particle_set(iatom)%atomic_kind
865 CALL get_atomic_kind(atom_kind, name=name, element_symbol=element_symbol)
889 atom_kind => particle_set(iatom)%atomic_kind
890 CALL get_atomic_kind(atom_kind, name=name, element_symbol=element_symbol)
H A Dxas_tdp_atom.F1158 INTEGER, INTENT(IN) :: atom_kind local
1198 grid_atom => xas_atom_env%grid_atom_set(atom_kind)%grid_atom
1203 ri_sphi_so => xas_atom_env%ri_sphi_so(atom_kind)%array
1217 ga => xas_atom_env%ga(atom_kind)%array
1218 gr => xas_atom_env%gr(atom_kind)%array
1220 dga1 => xas_atom_env%dga1(atom_kind)%array
1221 dga2 => xas_atom_env%dga2(atom_kind)%array
1222 dgr1 => xas_atom_env%dgr1(atom_kind)%array
1223 dgr2 => xas_atom_env%dgr2(atom_kind)%array
1631 INTEGER, INTENT(IN) :: atom_kind local
[all …]
H A Dmp2_optimize_ri_basis.F1207 TYPE(qs_kind_type), POINTER :: atom_kind local
1229 NULLIFY (atom_kind)
1230 atom_kind => qs_kind_set(ikind)
1232 CALL get_qs_kind(qs_kind=atom_kind, basis_set=orb_basis_a, basis_type="RI_AUX")
1327 CALL get_qs_kind(qs_kind=atom_kind, basis_set=orb_basis_a)
H A Dmp2_ri_libint.F181 TYPE(qs_kind_type), POINTER :: atom_kind local
193 NULLIFY (atom_kind)
194 atom_kind => qs_kind_set(ikind)
197 CALL get_qs_kind(qs_kind=atom_kind, &
/dports/science/qwalk/mainline-1.0.1-300-g1b7e381/src/wavefunction/
H A DJastrow2_one.h117 int atom_kind(int at) { return parm_centers(at); } in atom_kind() function
H A DJastrow2_wf.cpp1781 if ( parent->group(g).one_body.atom_kind(at) > natomkinds ) { in plot1DInternals()
1782 natomkinds=parent->group(g).one_body.atom_kind(at); in plot1DInternals()
1791 unique_atoms(parent->group(g).one_body.atom_kind(at))=at; in plot1DInternals()
/dports/math/yices/yices-2.6.2/src/mcsat/nra/
H A Dnra_plugin_internal.c31 term_kind_t atom_kind = term_kind(nra->ctx->terms, atom); in nra_plugin_get_constraint_variables() local
33 switch (atom_kind) { in nra_plugin_get_constraint_variables()
/dports/math/z3/z3-z3-4.8.13/src/smt/
H A Dtheory_arith.h308 enum atom_kind { enum
320 atom(bool_var bv, theory_var v, inf_numeral const & k, atom_kind kind);
321 atom_kind get_atom_kind() const { return static_cast<atom_kind>(m_atom_kind); } in get_atom_kind()
639 typename atoms::iterator next_sup(atom* a1, atom_kind kind,
643 typename atoms::iterator next_inf(atom* a1, atom_kind kind,
647 typename atoms::iterator first(atom_kind kind,
H A Dtheory_arith_core.h990 atom_kind kind1 = a1->get_atom_kind(); in mk_bound_axioms()
1000 atom_kind kind2 = a2->get_atom_kind(); in mk_bound_axioms()
1041 atom_kind kind1 = a1->get_atom_kind(); in mk_bound_axiom()
1042 atom_kind kind2 = a2->get_atom_kind(); in mk_bound_axiom()
1164 atom_kind kind, in first()
1178 atom_kind kind, in next_inf()
1205 atom_kind kind, in next_sup()
1230 atom_kind kind; in internalize_atom()
H A Dtheory_arith_aux.h385 theory_arith<Ext>::atom::atom(bool_var bv, theory_var v, inf_numeral const & k, atom_kind kind): in atom()
/dports/math/py-z3-solver/z3-z3-4.8.10/src/smt/
H A Dtheory_arith.h308 enum atom_kind { enum
320 atom(bool_var bv, theory_var v, inf_numeral const & k, atom_kind kind);
321 atom_kind get_atom_kind() const { return static_cast<atom_kind>(m_atom_kind); } in get_atom_kind()
639 typename atoms::iterator next_sup(atom* a1, atom_kind kind,
643 typename atoms::iterator next_inf(atom* a1, atom_kind kind,
647 typename atoms::iterator first(atom_kind kind,
H A Dtheory_arith_core.h990 atom_kind kind1 = a1->get_atom_kind(); in mk_bound_axioms()
1000 atom_kind kind2 = a2->get_atom_kind(); in mk_bound_axioms()
1041 atom_kind kind1 = a1->get_atom_kind(); in mk_bound_axiom()
1042 atom_kind kind2 = a2->get_atom_kind(); in mk_bound_axiom()
1164 atom_kind kind, in first()
1178 atom_kind kind, in next_inf()
1205 atom_kind kind, in next_sup()
1230 atom_kind kind; in internalize_atom()
H A Dtheory_arith_aux.h385 theory_arith<Ext>::atom::atom(bool_var bv, theory_var v, inf_numeral const & k, atom_kind kind): in atom()
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/tmc/
H A Dtmc_moves.F316 … atom_kind=tmc_params%atoms(INT(i/REAL(tmc_params%dim_per_elem, KIND=dp)) + 1), &
607 SUBROUTINE vel_change(vel, atom_kind, phi, temp, rnd_sign_change, rng_stream) argument
609 TYPE(tmc_atom_type) :: atom_kind local
631 delta_vel = SQRT(kB*temp/atom_kind%mass)*rnd_g
/dports/science/cp2k-data/cp2k-7.1.0/src/tmc/
H A Dtmc_moves.F320 … atom_kind=tmc_params%atoms(INT(i/REAL(tmc_params%dim_per_elem, KIND=dp)) + 1), &
613 SUBROUTINE vel_change(vel, atom_kind, phi, temp, rnd_sign_change, rng_stream) argument
615 TYPE(tmc_atom_type) :: atom_kind local
639 delta_vel = SQRT(kB*temp/atom_kind%mass)*rnd_g
/dports/science/plumed/plumed2-2.7.2/src/isdb/
H A DCS2Backbone.cpp181 inline unsigned atom_kind(const string &s) { in atom_kind() function in PLMD::isdb::CS2BackboneDB
245 c_atom = atom_kind(tok[1]); in parse()
704 tmp_cs.atm_kind = db.atom_kind(nucl); in init_cs()