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/dports/science/qmcpack/qmcpack-3.11.0/src/Particle/
H A DParticleSet.cpp183 for (int iat = 0; iat < Z.size(); iat++) in resetGroups() local
200 for (int iat = 0; iat < Mass.size(); iat++) in resetGroups() local
203 for (int iat = 0; iat < GroupID.size(); iat++) in resetGroups() local
231 for (int iat = 0; iat < GroupID.size(); ++iat) in resetGroups() local
235 for (int iat = 0; iat < ID.size(); ++iat) in resetGroups() local
269 for (int iat = 0; iat < Nsrc; iat++) in randomizeFromSource() local
281 for (int iat = 0; iat < Nsrc; iat++) in randomizeFromSource() local
309 int iat = ion++ % Nsrc; in randomizeFromSource() local
440 Index_t iat, in mw_makeMove()
697 void ParticleSet::acceptMove(Index_t iat) in acceptMove()
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H A DRealSpacePositions.h44 void setOneParticlePos(const PosType& pos, size_t iat) override { RSoA(iat) = pos; } in setOneParticlePos()
47 size_t iat, in mw_acceptParticlePos()
58 PosType getOneParticlePos(size_t iat) const override { return RSoA[iat]; } in getOneParticlePos()
/dports/science/qmcpack/qmcpack-3.11.0/src/QMCWaveFunctions/Fermion/
H A DSlaterDet.h142 int iat, in mw_evalGrad()
149 virtual GradType evalGradSource(ParticleSet& P, ParticleSet& src, int iat) override in evalGradSource()
159 int iat, in evalGradSource()
221 int iat, in mw_calcRatio()
283 int iat, in ratio()
295 int iat, in det_lookahead()
303 int iat, in calcRatio()
312 int iat, in addRatio()
328 void calcGradient(MCWalkerConfiguration& W, int iat, int k, std::vector<GradType>& grad) in calcGradient()
333 void addGradient(MCWalkerConfiguration& W, int iat, std::vector<GradType>& grad) in addGradient()
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H A DSlaterDetWithBackflow.h87 inline PsiValueType ratioGrad(ParticleSet& P, int iat, GradType& grad_iat) override in ratioGrad()
97 GradType evalGrad(ParticleSet& P, int iat) override in evalGrad()
105 GradType evalGradSource(ParticleSet& P, ParticleSet& src, int iat) override in evalGradSource()
113 int iat, in evalGradSource()
128 inline void restore(int iat) override in restore()
136 inline PsiValueType ratio(ParticleSet& P, int iat) override in ratio()
H A DDiracDeterminant.cpp110 int iat, in evalGradWithSpin()
128 int iat, in ratioGrad()
139 …ename DiracDeterminant<DU_TYPE>::PsiValueType DiracDeterminant<DU_TYPE>::ratioGrad_compute(int iat, in ratioGrad_compute()
200 int iat, in mw_ratioGrad()
235 void DiracDeterminant<DU_TYPE>::acceptMove(ParticleSet& P, int iat, bool safe_to_delay) in acceptMove()
257 void DiracDeterminant<DU_TYPE>::restore(int iat) in restore()
291 for (size_t i = 0, iat = FirstIndex; i < NumPtcls; ++i, ++iat) in updateAfterSweep() local
486 int iat) in evalGradSource()
514 for (int i = 0, iat = FirstIndex; i < NumPtcls; i++, iat++) in evaluateHessian() local
529 int iat, in evalGradSource()
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/dports/science/qmcpack/qmcpack-3.11.0/src/QMCHamiltonians/
H A DForceChiesaPBCAA.cpp100 for (int iat = 0; iat < NptclA; iat++) in initBreakup() local
102 for (int iat = 0; iat < NptclB; iat++) in initBreakup() local
112 for (int iat = 0; iat < grad.size(); iat++) in evaluateLR() local
115 for (int iat = 0; iat < grad.size(); iat++) in evaluateLR() local
129 for (size_t iat = 0; iat < NptclA; ++iat) in evaluateSR() local
164 for (int iat = 0; iat < grad.size(); iat++) in evaluateLR_AA() local
168 for (int iat = 0; iat < grad.size(); iat++) in evaluateLR_AA() local
H A DNonLocalECPotential.cpp160 for (int iat = 0; iat < NumIons; iat++) in evaluateImpl() local
270 for (int iat = 0; iat < O.NumIons; iat++) in mw_evaluateImpl() local
412 for (int iat = 0; iat < NumIons; iat++) in evaluateWithIonDerivs() local
425 for (int iat = 0; iat < NumIons; iat++) in evaluateWithIonDerivs() local
454 const int iat = NeighborIons[atom_index]; in computeOneElectronTxy() local
470 int iat = oneTMove->PID; in makeNonLocalMovesPbyP() local
551 for (int iat = 0; iat < NumIons; iat++) in markAffectedElecs() local
593 for (int iat = 0; iat < PP.size(); iat++) in addComponent() local
641 for (int iat = 0; iat < Nnuc; iat++) in addObservables() local
681 for (int iat = 0; iat < Nnuc; iat++) in setObservables() local
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H A DSOECPotential.cpp43 for (int iat = 0; iat < NumIons; iat++) in evaluate() local
53 for (int iat = 0; iat < NumIons; iat++) in evaluate() local
76 for (int iat = 0; iat < PP.size(); iat++) in addComponent() local
H A DForceBase.cpp49 for (int iat = 0; iat < Nnuc; iat++) in addObservablesF() local
87 for (int iat = 0; iat < Nnuc; iat++) in setObservablesF() local
100 for (int iat = 0; iat < OHMMS_DIM; iat++) in setObservablesStress() local
114 for (int iat = 0; iat < Nnuc; iat++) in setParticleSetF() local
127 for (int iat = 0; iat < OHMMS_DIM; iat++) in setParticleSetStress() local
164 for (int iat = 0; iat < d_ab.sources(); iat++) in evaluate() local
H A DLocalECPotential.cpp48 for (int iat = 0; iat < PP.size(); iat++) in add() local
99 for (size_t iat = 0; iat < NumIons; ++iat) in evaluate() local
127 for (size_t iat = 0; iat < NumIons; ++iat) in evaluateWithIonDerivs() local
158 for (size_t iat = 0; iat < NumIons; ++iat) in evaluate_sp() local
212 for (size_t iat = 0; iat < NumIons; ++iat) in evaluate_orig() local
/dports/science/qmcpack/qmcpack-3.11.0/src/QMCWaveFunctions/tests/
H A Dtest_MO_spinor.cpp110 for (unsigned int iat = 0; iat < 1; iat++) in test_lcao_spinor() local
156 for (unsigned int iat = 0; iat < 1; iat++) in test_lcao_spinor() local
167 for (unsigned int iat = 0; iat < 1; iat++) in test_lcao_spinor() local
188 for (unsigned int iat = 0; iat < 1; iat++) in test_lcao_spinor() local
296 for (unsigned int iat = 0; iat < 1; iat++) in test_lcao_spinor_excited() local
341 for (unsigned int iat = 0; iat < 1; iat++) in test_lcao_spinor_excited() local
352 for (unsigned int iat = 0; iat < 1; iat++) in test_lcao_spinor_excited() local
372 for (unsigned int iat = 0; iat < 1; iat++) in test_lcao_spinor_excited() local
H A Dtest_einset_spinor.cpp257 for (unsigned int iat = 0; iat < 3; iat++) variable
290 for (unsigned int iat = 0; iat < 3; iat++) variable
364 for (unsigned int iat = 0; iat < 3; iat++) variable
377 for (unsigned int iat = 0; iat < 3; iat++) variable
416 for (unsigned int iat = 0; iat < 3; iat++) variable
/dports/science/qmcpack/qmcpack-3.11.0/src/QMCWaveFunctions/BsplineFactory/
H A DHybridRepCplx.h92 void evaluateValue(const ParticleSet& P, const int iat, ValueVector_t& psi) override in evaluateValue()
129 for (int iat = 0; iat < VP.getTotalNum(); ++iat) in evaluateDetRatios() local
152 for (int iat = 0; iat < VP.getTotalNum(); ++iat) in evaluateDetRatios() local
161 const int iat, in evaluateVGL()
190 const int iat, in evaluateVGH()
206 const int iat, in evaluateVGHGH()
H A DHybridRepReal.h94 void evaluateValue(const ParticleSet& P, const int iat, ValueVector_t& psi) override in evaluateValue()
133 for (int iat = 0; iat < VP.getTotalNum(); ++iat) in evaluateDetRatios() local
154 for (int iat = 0; iat < VP.getTotalNum(); ++iat) in evaluateDetRatios() local
163 const int iat, in evaluateVGL()
194 const int iat, in evaluateVGH()
211 const int iat, in evaluateVGHGH()
/dports/science/qmcpack/qmcpack-3.11.0/src/QMCWaveFunctions/
H A DLatticeGaussianProduct.cpp69 for (int iat = 0; iat < NumTargetPtcls; iat++) in evaluateLog() local
93 PsiValueType LatticeGaussianProduct::ratio(ParticleSet& P, int iat) in ratio()
105 GradType LatticeGaussianProduct::evalGrad(ParticleSet& P, int iat) in evalGrad()
118 PsiValueType LatticeGaussianProduct::ratioGrad(ParticleSet& P, int iat, GradType& grad_iat) in ratioGrad()
133 void LatticeGaussianProduct::restore(int iat) {} in restore()
135 void LatticeGaussianProduct::acceptMove(ParticleSet& P, int iat, bool safe_to_delay) in acceptMove()
154 for (int iat = 0; iat < NumTargetPtcls; iat++) in evaluateLogAndStore() local
H A DConstantOrbital.h43 virtual void restore(int iat) override {} in restore()
45 virtual PsiValueType ratio(ParticleSet& P, int iat) override { return 1.0; } in ratio()
47 virtual GradType evalGrad(ParticleSet& P, int iat) override { return GradType(0.0); } in evalGrad()
49 …virtual PsiValueType ratioGrad(ParticleSet& P, int iat, GradType& grad_iat) override { return Fake… in ratioGrad()
H A DLinearOrbital.h61 virtual void restore(int iat) {} in restore()
63 virtual PsiValueType ratio(ParticleSet& P, int iat) { return 1.0; } in ratio()
65 virtual GradType evalGrad(ParticleSet& P, int iat) { return GradType(coeff); } in evalGrad()
67 virtual PsiValueType ratioGrad(ParticleSet& P, int iat, GradType& grad_iat) { return 1.0; } in ratioGrad()
/dports/science/openbabel/openbabel-3.1.1/src/formats/libinchi/
H A Dichirvr3.c1143 int iat; in FixFixedHRestoredStructure() local
1282 int iat; in FixFixedHRestoredStructure() local
1528 int iat; in FixFixedHRestoredStructure() local
1643 int iat; in FixFixedHRestoredStructure() local
2336 int iat; in FixFixedHRestoredStructure() local
2469 int iat; in FixFixedHRestoredStructure() local
3979 int iat; in FixFixedHRestoredStructure() local
4431 int iat, iS; in FixFixedHRestoredStructure() local
4620 int num_DB_O = 0, iat; in FixFixedHRestoredStructure() local
5070 int iat; in FixFixedHRestoredStructure() local
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/symmetry/
H A Dsym_sh_pair.F4 integer iat ! Atom index [input] local
144 integer iat, jat ! Atom indices [input] local
204 integer iat, jat, kat, lat ! Atom indices [input] local
/dports/science/nwchem-data/nwchem-7.0.2-release/src/symmetry/
H A Dsym_sh_pair.F4 integer iat ! Atom index [input] local
144 integer iat, jat ! Atom indices [input] local
204 integer iat, jat, kat, lat ! Atom indices [input] local
H A Dsym_g_sym.F224 subroutine sym_copy_h_block(iat,jat,nat,h,hold) argument
226 integer iat, jat, nat local
239 subroutine sym_add_h_block(iat,jat,nat,h,hnew) argument
241 integer iat, jat, nat local
/dports/science/plumed/plumed2-2.7.2/src/tools/
H A DRMSD.cpp444 for(unsigned iat=0; iat<n; iat++) { in optimalAlignment() local
450 for(unsigned iat=0; iat<n; iat++) { in optimalAlignment() local
573 for(unsigned iat=0; iat<n; iat++) { in optimalAlignment() local
595 for(unsigned iat=0; iat<n; iat++) { in optimalAlignment() local
985 for(unsigned iat=0; iat<n; iat++) { in doCoreCalc() local
1095 for(unsigned iat=0; iat<n; iat++) { in doCoreCalc() local
1102 for (unsigned iat=0; iat<n; iat++) in doCoreCalc() local
1126 for(unsigned iat=0; iat<n; iat++) { in getDistance() local
1190 for(unsigned iat=0; iat<n; iat++) { in getDDistanceDPositions() local
1232 for(unsigned iat=0; iat<n; iat++) { in getDDistanceDReference() local
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/dports/science/luscus/luscus_0.8.6/
H A Dgv_gtk_atom_list.c35 void insert_atom_into_list(int iat) in insert_atom_into_list()
70 void remove_atom_from_list(int iat) in remove_atom_from_list()
126 void change_atom_parameters_in_list(int iat) in change_atom_parameters_in_list()
/dports/science/nwchem-data/nwchem-7.0.2-release/src/atomscf/
H A Datscf_atscf.F1 subroutine atscf_atomic_scf(geom, basis, iat, oprint, argument
142 subroutine atscf_do_atscf(geom, basis, iat, argument
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/atomscf/
H A Datscf_atscf.F1 subroutine atscf_atomic_scf(geom, basis, iat, oprint, argument
142 subroutine atscf_do_atscf(geom, basis, iat, argument

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