/dports/science/qmcpack/qmcpack-3.11.0/src/Particle/ |
H A D | ParticleSet.cpp | 183 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() [all …]
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H A D | RealSpacePositions.h | 44 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()
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/dports/science/qmcpack/qmcpack-3.11.0/src/QMCWaveFunctions/Fermion/ |
H A D | SlaterDet.h | 142 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() [all …]
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H A D | SlaterDetWithBackflow.h | 87 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()
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H A D | DiracDeterminant.cpp | 110 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() [all …]
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/dports/science/qmcpack/qmcpack-3.11.0/src/QMCHamiltonians/ |
H A D | ForceChiesaPBCAA.cpp | 100 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
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H A D | NonLocalECPotential.cpp | 160 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 [all …]
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H A D | SOECPotential.cpp | 43 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
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H A D | ForceBase.cpp | 49 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
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H A D | LocalECPotential.cpp | 48 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
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/dports/science/qmcpack/qmcpack-3.11.0/src/QMCWaveFunctions/tests/ |
H A D | test_MO_spinor.cpp | 110 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
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H A D | test_einset_spinor.cpp | 257 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
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/dports/science/qmcpack/qmcpack-3.11.0/src/QMCWaveFunctions/BsplineFactory/ |
H A D | HybridRepCplx.h | 92 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()
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H A D | HybridRepReal.h | 94 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()
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/dports/science/qmcpack/qmcpack-3.11.0/src/QMCWaveFunctions/ |
H A D | LatticeGaussianProduct.cpp | 69 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
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H A D | ConstantOrbital.h | 43 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()
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H A D | LinearOrbital.h | 61 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()
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/dports/science/openbabel/openbabel-3.1.1/src/formats/libinchi/ |
H A D | ichirvr3.c | 1143 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 [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/symmetry/ |
H A D | sym_sh_pair.F | 4 integer iat ! Atom index [input] local 144 integer iat, jat ! Atom indices [input] local 204 integer iat, jat, kat, lat ! Atom indices [input] local
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/symmetry/ |
H A D | sym_sh_pair.F | 4 integer iat ! Atom index [input] local 144 integer iat, jat ! Atom indices [input] local 204 integer iat, jat, kat, lat ! Atom indices [input] local
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H A D | sym_g_sym.F | 224 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
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/dports/science/plumed/plumed2-2.7.2/src/tools/ |
H A D | RMSD.cpp | 444 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 [all …]
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/dports/science/luscus/luscus_0.8.6/ |
H A D | gv_gtk_atom_list.c | 35 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()
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/atomscf/ |
H A D | atscf_atscf.F | 1 subroutine atscf_atomic_scf(geom, basis, iat, oprint, argument 142 subroutine atscf_do_atscf(geom, basis, iat, argument
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/atomscf/ |
H A D | atscf_atscf.F | 1 subroutine atscf_atomic_scf(geom, basis, iat, oprint, argument 142 subroutine atscf_do_atscf(geom, basis, iat, argument
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