| /dports/science/qmcpack/qmcpack-3.11.0/src/QMCHamiltonians/ |
| H A D | QMCHamiltonian.cpp | 34 QMCHamiltonian::QMCHamiltonian(const std::string& aname) in QMCHamiltonian() function in qmcplusplus::QMCHamiltonian
60 QMCHamiltonian::~QMCHamiltonian() in ~QMCHamiltonian()
480 QMCHamiltonian::FullPrecRealType QMCHamiltonian::evaluate(ParticleSet& P) in evaluate()
504 QMCHamiltonian::FullPrecRealType QMCHamiltonian::evaluateDeterministic(ParticleSet& P) in evaluateDeterministic()
544 std::vector<QMCHamiltonian::FullPrecRealType> QMCHamiltonian::mw_evaluate( in mw_evaluate()
756 QMCHamiltonian::FullPrecRealType QMCHamiltonian::evaluateWithToperator(ParticleSet& P) in evaluateWithToperator()
776 std::vector<QMCHamiltonian::FullPrecRealType> QMCHamiltonian::mw_evaluateWithToperator( in mw_evaluateWithToperator()
844 QMCHamiltonian::FullPrecRealType QMCHamiltonian::evaluateIonDerivs(ParticleSet& P, in evaluateIonDerivs()
866 QMCHamiltonian::FullPrecRealType QMCHamiltonian::getEnsembleAverage() in getEnsembleAverage()
965 QMCHamiltonian* QMCHamiltonian::makeClone(ParticleSet& qp, TrialWaveFunction& psi) in makeClone()
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| H A D | QMCHamiltonian.h | 42 class QMCHamiltonian
63 QMCHamiltonian(const std::string& aname = "psi0");
66 ~QMCHamiltonian();
247 …static std::vector<QMCHamiltonian::FullPrecRealType> mw_evaluate(const RefVectorWithLeader<QMCHami…
258 static std::vector<QMCHamiltonian::FullPrecRealType> mw_evaluateWithToperator(
259 const RefVectorWithLeader<QMCHamiltonian>& ham_list,
276 static std::vector<QMCHamiltonian::FullPrecRealType> mw_evaluateValueAndDerivatives(
277 const RefVectorWithLeader<QMCHamiltonian>& ham_list,
285 const RefVectorWithLeader<QMCHamiltonian>& ham_list,
386 static void updateKinetic(OperatorBase& op, QMCHamiltonian& ham, ParticleSet& pset);
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| H A D | Hdispatcher.cpp | 22 std::vector<QMCHamiltonian::FullPrecRealType> Hdispatcher::flex_evaluate( in flex_evaluate()
23 const RefVectorWithLeader<QMCHamiltonian>& ham_list, in flex_evaluate()
28 return QMCHamiltonian::mw_evaluate(ham_list, p_list); in flex_evaluate()
38 std::vector<QMCHamiltonian::FullPrecRealType> Hdispatcher::flex_evaluateWithToperator( in flex_evaluateWithToperator()
39 const RefVectorWithLeader<QMCHamiltonian>& ham_list, in flex_evaluateWithToperator()
44 return QMCHamiltonian::mw_evaluateWithToperator(ham_list, p_list); in flex_evaluateWithToperator()
54 std::vector<int> Hdispatcher::flex_makeNonLocalMoves(const RefVectorWithLeader<QMCHamiltonian>& ham… in flex_makeNonLocalMoves()
59 return QMCHamiltonian::mw_makeNonLocalMoves(ham_list, p_list); in flex_makeNonLocalMoves()
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| H A D | Hdispatcher.h | 27 using FullPrecRealType = QMCHamiltonian::FullPrecRealType;
31 std::vector<FullPrecRealType> flex_evaluate(const RefVectorWithLeader<QMCHamiltonian>& ham_list,
35 const RefVectorWithLeader<QMCHamiltonian>& ham_list,
38 std::vector<int> flex_makeNonLocalMoves(const RefVectorWithLeader<QMCHamiltonian>& ham_list,
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| H A D | ACForce.h | 30 ACForce(ParticleSet& source, ParticleSet& target, TrialWaveFunction& psi, QMCHamiltonian& H);
44 OperatorBase* makeClone(ParticleSet& qp, TrialWaveFunction& psi, QMCHamiltonian& H);
54 void add2Hamiltonian(ParticleSet& qp, TrialWaveFunction& psi, QMCHamiltonian& targetH);
67 QMCHamiltonian& ham;
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| H A D | HamiltonianPool.h | 66 inline QMCHamiltonian* getPrimary() { return primaryH; } in getPrimary()
71 inline QMCHamiltonian* getHamiltonian(const std::string& pname) in getHamiltonian()
90 QMCHamiltonian* primaryH;
94 QMCHamiltonian* curH;
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| H A D | ECPotentialBuilder.h | 24 class QMCHamiltonian; variable
37 QMCHamiltonian& targetH;
48 …ECPotentialBuilder(QMCHamiltonian& h, ParticleSet& ions, ParticleSet& els, TrialWaveFunction& psi,…
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| /dports/science/qmcpack/qmcpack-3.11.0/src/QMCDrivers/WFOpt/ |
| H A D | CostFunctionCrowdData.h | 37 QMCHamiltonian& H,
38 QMCHamiltonian& H_KE_Node,
46 RefVector<QMCHamiltonian> get_h_list(int len);
47 RefVector<QMCHamiltonian> get_h0_list(int len);
72 UPtrVector<QMCHamiltonian> h_ptr_list_;
73 UPtrVector<QMCHamiltonian> h0_ptr_list_;
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| H A D | CostFunctionCrowdData.cpp | 21 QMCHamiltonian& H, in CostFunctionCrowdData()
22 QMCHamiltonian& H_KE_Node, in CostFunctionCrowdData()
64 RefVector<QMCHamiltonian> CostFunctionCrowdData::get_h_list(int len) in get_h_list()
69 RefVector<QMCHamiltonian> CostFunctionCrowdData::get_h0_list(int len) in get_h0_list()
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| H A D | QMCCostFunctionBatched.h | 40 QMCHamiltonian& h,
63 std::unique_ptr<QMCHamiltonian> H_KE_Node;
64 std::unique_ptr<QMCHamiltonian> extractFixedHamiltonianComponents();
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| /dports/science/qmcpack/qmcpack-3.11.0/src/QMCDrivers/ |
| H A D | MCPopulation.h | 39 class QMCHamiltonian; variable
80 QMCHamiltonian* hamiltonian_;
84 UPtrVector<QMCHamiltonian> walker_hamiltonians_;
90 UPtrVector<QMCHamiltonian> dead_walker_hamiltonians_;
109 QMCHamiltonian* hamiltonian_);
194 QMCHamiltonian& get_golden_hamiltonian() { return *hamiltonian_; } in get_golden_hamiltonian()
216 UPtrVector<QMCHamiltonian>& get_hamiltonians() { return walker_hamiltonians_; } in get_hamiltonians()
217 UPtrVector<QMCHamiltonian>& get_dead_hamiltonians() { return dead_walker_hamiltonians_; } in get_dead_hamiltonians()
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| H A D | CloneManager.h | 46 void makeClones(MCWalkerConfiguration& w, TrialWaveFunction& psi, QMCHamiltonian& ham);
47 …MCWalkerConfiguration& w, std::vector<TrialWaveFunction*>& psi, std::vector<QMCHamiltonian*>& ham);
64 static std::vector<QMCHamiltonian*> hClones;
75 static std::vector<std::vector<QMCHamiltonian*>> HPoolClones;
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| H A D | Crowd.h | 60 …void addWalker(MCPWalker& walker, ParticleSet& elecs, TrialWaveFunction& twf, QMCHamiltonian& hami…
90 const RefVector<QMCHamiltonian>& get_walker_hamiltonians() const { return walker_hamiltonians_; } in get_walker_hamiltonians()
117 RefVector<QMCHamiltonian> walker_hamiltonians_;
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| H A D | QMCDriver.h | 100 QMCHamiltonian& h,
139 void add_H_and_Psi(QMCHamiltonian* h, TrialWaveFunction* psi) override;
311 QMCHamiltonian& H;
320 std::vector<QMCHamiltonian*> H1;
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| H A D | DriverWalkerTypes.h | 47 QMCHamiltonian& ham) in DriverWalkerResourceCollectionLock()
53 ResourceCollectionLock<QMCHamiltonian> ham_res_lock_;
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| /dports/science/qmcpack/qmcpack-3.11.0/tests/solids/bccH_1x1x1_ae/qmc-ref/ |
| H A D | qmc_short_csvmc_all_nodrift.in.out | 500 QMCHamiltonian::addOperator IonIon to H, physical Hamiltonian
501 QMCHamiltonian::addOperatorType added type coulomb named IonIon
510 QMCHamiltonian::addOperatorType added type coulomb named ElecIon
511 QMCHamiltonian::addOperator Flux to auxH
512 QMCHamiltonian::addOperatorType added type flux named Flux
514 QMCHamiltonian::add2WalkerProperty added
544 QMCHamiltonian::addOperator IonIon to H, physical Hamiltonian
545 QMCHamiltonian::addOperatorType added type coulomb named IonIon
555 QMCHamiltonian::addOperator Flux to auxH
556 QMCHamiltonian::addOperatorType added type flux named Flux
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| H A D | qmc_short_csvmc_pbyp_nodrift.out | 500 QMCHamiltonian::addOperator IonIon to H, physical Hamiltonian
501 QMCHamiltonian::addOperatorType added type coulomb named IonIon
510 QMCHamiltonian::addOperatorType added type coulomb named ElecIon
511 QMCHamiltonian::addOperator Flux to auxH
512 QMCHamiltonian::addOperatorType added type flux named Flux
514 QMCHamiltonian::add2WalkerProperty added
544 QMCHamiltonian::addOperator IonIon to H, physical Hamiltonian
545 QMCHamiltonian::addOperatorType added type coulomb named IonIon
555 QMCHamiltonian::addOperator Flux to auxH
556 QMCHamiltonian::addOperatorType added type flux named Flux
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| H A D | qmc_short_csvmc_all.in.out | 500 QMCHamiltonian::addOperator IonIon to H, physical Hamiltonian
501 QMCHamiltonian::addOperatorType added type coulomb named IonIon
510 QMCHamiltonian::addOperatorType added type coulomb named ElecIon
511 QMCHamiltonian::addOperator Flux to auxH
512 QMCHamiltonian::addOperatorType added type flux named Flux
514 QMCHamiltonian::add2WalkerProperty added
544 QMCHamiltonian::addOperator IonIon to H, physical Hamiltonian
545 QMCHamiltonian::addOperatorType added type coulomb named IonIon
555 QMCHamiltonian::addOperator Flux to auxH
556 QMCHamiltonian::addOperatorType added type flux named Flux
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| /dports/science/qmcpack/qmcpack-3.11.0/tests/molecules/LiH_ae_gms/qmc-ref/ |
| H A D | qmc-ref_noj.out | 177 QMCHamiltonian::addOperator Kinetic to H, physical Hamiltonian
178 QMCHamiltonian::addOperator ElecElec to H, physical Hamiltonian
179 QMCHamiltonian::addOperatorType added type coulomb named ElecElec
186 QMCHamiltonian::addOperator IonIon to H, physical Hamiltonian
187 QMCHamiltonian::addOperatorType added type coulomb named IonIon
188 QMCHamiltonian::addOperator ElecIon to H, physical Hamiltonian
189 QMCHamiltonian::addOperatorType added type coulomb named ElecIon
190 QMCHamiltonian::addOperator Flux to auxH
191 QMCHamiltonian::addOperatorType added type flux named Flux
193 QMCHamiltonian::add2WalkerProperty added
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| /dports/science/qmcpack/qmcpack-3.11.0/tests/solids/diamondC_1x1x1-Gaussian_pp_Tw_cplx_MSD/qmc_ref/ |
| H A D | qmc_ref_long.out | 155 QMCHamiltonian::addOperator Kinetic to H, physical Hamiltonian
176 QMCHamiltonian::addOperatorType added type coulomb named ElecElec
185 QMCHamiltonian::addOperator IonIon to H, physical Hamiltonian
186 QMCHamiltonian::addOperatorType added type coulomb named IonIon
233 QMCHamiltonian::add2WalkerProperty added
549 QMCHamiltonian::addOperatorType added type coulomb named IonIon
596 QMCHamiltonian::add2WalkerProperty added
971 QMCHamiltonian::add2WalkerProperty added
1346 QMCHamiltonian::add2WalkerProperty added
1721 QMCHamiltonian::add2WalkerProperty added
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| /dports/science/qmcpack/qmcpack-3.11.0/src/QMCDrivers/CorrelatedSampling/ |
| H A D | CSVMCUpdateAll.h | 38 std::vector<QMCHamiltonian*>& h,
53 std::vector<QMCHamiltonian*>& h,
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| H A D | CSVMCUpdatePbyP.h | 30 std::vector<QMCHamiltonian*>& h,
49 std::vector<QMCHamiltonian*>& h,
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| /dports/science/qmcpack/qmcpack-3.11.0/src/QMCDrivers/DMC/ |
| H A D | DMCUpdateAll.h | 23 …DMCUpdateAllWithRejection(MCWalkerConfiguration& w, TrialWaveFunction& psi, QMCHamiltonian& h, Ran…
39 …DMCUpdateAllWithKill(MCWalkerConfiguration& w, TrialWaveFunction& psi, QMCHamiltonian& h, RandomGe…
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| /dports/science/qmcpack/qmcpack-3.11.0/src/Estimators/ |
| H A D | CollectablesEstimator.h | 27 const QMCHamiltonian& refH;
33 CollectablesEstimator(QMCHamiltonian& h);
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| /dports/science/qmcpack/qmcpack-3.11.0/nexus/tests/unit/test_qmcpack_analyzer_files/diamond_twist/vmc/ |
| H A D | vmc.g003.twistnum_3.in.g003.qmc | 231 QMCHamiltonian::addOperator Kinetic to H, physical Hamiltonian
251 QMCHamiltonian::addOperator ElecElec to H, physical Hamiltonian
252 QMCHamiltonian::addOperatorType added type coulomb named ElecElec
261 QMCHamiltonian::addOperator IonIon to H, physical Hamiltonian
262 QMCHamiltonian::addOperatorType added type coulomb named IonIon
302 QMCHamiltonian::addOperator LocalECP to H, physical Hamiltonian
308 QMCHamiltonian::addOperator NonLocalECP to H, physical Hamiltonian
309 QMCHamiltonian::addOperatorType added type pseudo named PseudoPot
322 QMCHamiltonian::addOperator MPC to auxH
323 QMCHamiltonian::addOperatorType added type MPC named MPC
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