| /dports/science/qbox/qbox-public-rel1_73_3/src/ |
| H A D | Wavefunction.h | 31 class Wavefunction
65 Wavefunction(const Context& sd_ctxt);
66 Wavefunction(const Wavefunction& wf);
67 ~Wavefunction();
68 Wavefunction& operator=(const Wavefunction& wf);
113 void riccati(Wavefunction& wf);
114 void align(Wavefunction& wf);
115 void diag(Wavefunction& dwf, bool eigvec);
117 std::complex<double> dot(const Wavefunction& wf) const;
125 std::ostream& operator << ( std::ostream& os, const Wavefunction& wf );
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| H A D | Wavefunction.cpp | 32 Wavefunction::Wavefunction(const Context& sd_ctxt) : sd_ctxt_(sd_ctxt), nel_(0), in Wavefunction() function in Wavefunction
45 Wavefunction::Wavefunction(const Wavefunction& wf) : sd_ctxt_(wf.sd_ctxt_), in Wavefunction() function in Wavefunction
56 Wavefunction::~Wavefunction() in ~Wavefunction()
62 void Wavefunction::allocate(void) in allocate()
158 int Wavefunction::nst() const in nst()
278 void Wavefunction::init(void) in init()
809 void Wavefunction::riccati(Wavefunction& wf) in riccati()
822 void Wavefunction::align(Wavefunction& wf) in align()
835 complex<double> Wavefunction::dot(const Wavefunction& wf) const in dot()
855 void Wavefunction::diag(Wavefunction& dwf, bool eigvec) in diag()
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| H A D | ExchangeOperator.h | 41 Wavefunction wf0_;
42 Wavefunction dwf0_;
44 Wavefunction wfc_;
46 double compute_exchange_for_general_case_(const Wavefunction& wf,
47 Wavefunction* dwf, bool compute_stress);
48 double compute_exchange_at_gamma_(const Wavefunction &wf, Wavefunction* dwf,
50 void apply_VXC_(double mix, Wavefunction& wf_ref,
51 Wavefunction& dwf_ref, Wavefunction& dwf);
182 void apply_operator(Wavefunction& dwf);
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| H A D | MDWavefunctionStepper.h | 30 Wavefunction *wfv_;
37 void update(Wavefunction& dwf);
38 void compute_wfm(Wavefunction& dwf);
39 void compute_wfv(Wavefunction& dwf);
42 MDWavefunctionStepper(Wavefunction& wf, Wavefunction* wfv,
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| H A D | WavefunctionStepper.h | 26 class Wavefunction; variable
33 Wavefunction& wf_;
38 virtual void update(Wavefunction& dwf) = 0;
42 WavefunctionStepper(Wavefunction& wf, TimerMap& tmap) : in WavefunctionStepper()
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| H A D | ElectricEnthalpy.h | 45 Wavefunction& wf_;
46 Wavefunction* dwf_;
60 Wavefunction* rwf_[3];
91 double enthalpy(Wavefunction& dwf, bool compute_hpsi);
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| H A D | PSDAWavefunctionStepper.h | 31 Wavefunction wf_last_, dwf_last_;
38 void update(Wavefunction& dwf);
41 PSDAWavefunctionStepper(Wavefunction& wf, Preconditioner& prec,
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| H A D | JDWavefunctionStepper.h | 33 Wavefunction wft_, dwft_;
37 void update(Wavefunction& dwf);
40 JDWavefunctionStepper(Wavefunction& wf, Preconditioner& prec,
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| H A D | Preconditioner.h | 22 class Wavefunction; variable
44 void update(const Wavefunction& wf);
48 Preconditioner(const Wavefunction& wf, EnergyFunctional& ef, double ecutprec);
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| /dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/qc/wfn/ |
| H A D | wfn.cc | 150 Wavefunction::Wavefunction(const Ref<KeyVal>&keyval): in Wavefunction() function in Wavefunction
243 Wavefunction::Wavefunction(StateIn&s): in Wavefunction() function in Wavefunction
343 Wavefunction::~Wavefunction() in ~Wavefunction()
378 Wavefunction::charge() in charge()
384 Wavefunction::ao_density() in ao_density()
431 Wavefunction::overlap() in overlap()
951 Wavefunction::basis() const in basis()
975 Wavefunction::integral() in integral()
1067 Wavefunction::obsolete() in obsolete()
1075 Wavefunction::copy_orthog_info(const Ref<Wavefunction>&wfn) in copy_orthog_info()
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| H A D | density.h | 46 Ref<Wavefunction> wfn_;
50 ElectronDensity(const Ref<Wavefunction>&);
65 Ref<Wavefunction> wfn_;
114 BatchElectronDensity(const Ref<Wavefunction>&, double accuracy=DBL_EPSILON);
200 Ref<Wavefunction> wfn_;
214 Ref<Wavefunction> wfn_;
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| H A D | natorbval.cc | 37 double Wavefunction::natural_orbital(const SCVector3& r, int iorb) in natural_orbital()
43 double Wavefunction::natural_orbital_density(const SCVector3& r, in natural_orbital_density()
51 double Wavefunction::orbital(const SCVector3& r, in orbital()
72 double Wavefunction::orbital_density(const SCVector3& r, in orbital_density()
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| H A D | wfn.h | 48 class Wavefunction: public MolecularEnergy {
106 void copy_orthog_info(const Ref<Wavefunction> &);
109 Wavefunction(StateIn&);
142 Wavefunction(const Ref<KeyVal>&);
143 virtual ~Wavefunction();
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| /dports/science/qmcpack/qmcpack-3.11.0/src/AFQMC/Wavefunctions/ |
| H A D | Wavefunction.hpp | 204 class Wavefunction : public boost::variant<dummy::dummy_wavefunction, class
210 Wavefunction() { APP_ABORT(" Error: Reached default constructor of Wavefunction. \n"); } in Wavefunction() function in qmcplusplus::afqmc::Wavefunction
211 explicit Wavefunction(NOMSD<devcsr_Matrix>&& other) : variant(std::move(other)) {} in Wavefunction() function in qmcplusplus::afqmc::Wavefunction
212 explicit Wavefunction(NOMSD<devcsr_Matrix> const& other) = delete;
215 explicit Wavefunction(NOMSD<ComplexMatrix<node_allocator<ComplexType>>> const& other) = delete;
217 explicit Wavefunction(PHMSD&& other) : variant(std::move(other)) {} in Wavefunction() function in qmcplusplus::afqmc::Wavefunction
218 explicit Wavefunction(PHMSD const& other) = delete;
220 Wavefunction(Wavefunction const& other) = delete;
221 Wavefunction(Wavefunction&& other) = default;
223 Wavefunction& operator=(Wavefunction const& other) = delete;
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| H A D | WavefunctionFactory.h | 55 Wavefunction& getWavefunction(TaskGroup_& TGprop,
116 Wavefunction buildWavefunction(TaskGroup_& TGprop, in buildWavefunction()
146 return Wavefunction{}; in buildWavefunction()
149 Wavefunction fromASCII(TaskGroup_& TGprop,
157 Wavefunction fromHDF5(TaskGroup_& TGprop,
198 std::map<std::string, Wavefunction> wavefunctions;
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| /dports/science/qwalk/mainline-1.0.1-300-g1b7e381/src/system/ |
| H A D | Pseudopotential_so.h | 32 class Wavefunction; variable
62 Sample_point * sample, Wavefunction * wf,
68 Wavefunction * wf,
74 Wavefunction * wf,
78 Wavefunction * wf,
87 Wavefunction * wf,
98 void calcNonlocWithTest(Wavefunction_data *, System *,Sample_point *, Wavefunction *,
116 Wavefunction * wf,
127 Wavefunction * wf,
138 Wavefunction *, Pseudo_buffer & output);
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| H A D | Pseudopotential.h | 31 class Wavefunction; variable
95 Sample_point * sample, Wavefunction * wf,
101 Wavefunction * wf,
107 Wavefunction * wf,
111 Wavefunction * wf,
120 Wavefunction * wf,
131 void calcNonlocWithTest(Wavefunction_data *, System *,Sample_point *, Wavefunction *,
149 Wavefunction * wf,
160 Wavefunction * wf,
171 Wavefunction *, Pseudo_buffer & output);
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| /dports/science/qwalk/mainline-1.0.1-300-g1b7e381/src/properties/ |
| H A D | Average_generator.h | 70 virtual void evaluate(Wavefunction_data * wfdata, Wavefunction * wf,
73 virtual void evaluate(Wavefunction_data * wfdata, Wavefunction * wf, in evaluate()
77 virtual void evaluate(Wavefunction_data * wfdata, Wavefunction * wf, in evaluate()
82 virtual void evaluate(Wavefunction_data * wfdata, Wavefunction * wf, in evaluate()
94 virtual void randomize(Wavefunction_data * wfdata, Wavefunction * wf, in randomize()
117 virtual void evaluate(Wavefunction_data * wfdata, Wavefunction * wf,
132 virtual void evaluate(Wavefunction_data * wfdata, Wavefunction * wf,
149 virtual void evaluate(Wavefunction_data * wfdata, Wavefunction * wf,
166 virtual void evaluate(Wavefunction_data * wfdata, Wavefunction * wf,
184 virtual void evaluate(Wavefunction_data * wfdata, Wavefunction * wf,
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| H A D | Average_ekt.h | 30 virtual void evaluate(Wavefunction_data * wfdata, Wavefunction * wf, in evaluate()
34 virtual void evaluate(Wavefunction_data * wfdata, Wavefunction * wf,
36 virtual void evaluate(Wavefunction_data * wfdata, Wavefunction * wf,
41 virtual void randomize(Wavefunction_data * wfdata, Wavefunction * wf,
68 void evaluate_valence(Wavefunction_data * wfdata, Wavefunction * wf,
71 void evaluate_obdm(Wavefunction_data * wfdata, Wavefunction * wf,
75 void evaluate_conduction(Wavefunction_data * wfdata, Wavefunction * wf,
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| H A D | Average_density_matrix.h | 46 virtual void evaluate(Wavefunction_data * wfdata, Wavefunction * wf,
51 virtual void randomize(Wavefunction_data * wfdata, Wavefunction * wf,
89 void evaluate_obdm(Wavefunction_data * wfdata, Wavefunction * wf,
93 void evaluate_tbdm(Wavefunction_data * wfdata, Wavefunction * wf,
95 void evaluate_old(Wavefunction_data * wfdata, Wavefunction * wf,
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| H A D | Average_region_fluctuation.h | 30 virtual void evaluate(Wavefunction_data * wfdata, Wavefunction * wf,
35 virtual void randomize(Wavefunction_data * wfdata, Wavefunction * wf,
54 virtual void evaluate(Wavefunction_data * wfdata, Wavefunction * wf,
59 virtual void randomize(Wavefunction_data * wfdata, Wavefunction * wf,
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| /dports/math/py-sympy/sympy-1.9/sympy/physics/quantum/tests/ |
| H A D | test_state.py | 9 KetBase, BraBase, StateBase, Wavefunction,
185 f = Wavefunction(x**2, x)
194 assert diff(f, x) == Wavefunction(2*x, x)
196 assert conjugate(f) == Wavefunction(conjugate(f.expr), x)
199 g = Wavefunction(x**2*y + y**2*x, (x, 0, 1), (y, 0, 2))
209 assert conjugate(g) == Wavefunction(conjugate(g.expr), *g.args[1:])
212 h = Wavefunction(sqrt(5)*x**2, (x, 0, 1))
215 assert conjugate(h) == Wavefunction(conjugate(h.expr), (x, 0, 1))
218 piab = Wavefunction(sin(n*pi*x/L), (x, 0, L))
224 Wavefunction(sqrt(2)/sqrt(L)*sin(n*pi*x/L), (x, 0, L))
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| H A D | test_operator.py | 10 from sympy.physics.quantum.state import Ket, Bra, Wavefunction
178 g = Wavefunction(x**2, x)
179 assert qapply(d*g) == Wavefunction(2*x, x)
186 g = Wavefunction(x**3, x)
187 assert qapply(d*g) == Wavefunction(6*x, x)
199 assert qapply(d*g) == Wavefunction(3*x, x)
205 w = Wavefunction(x**3*y**2 + y**3*x**2, x, y)
213 assert qapply(d*w) == Wavefunction(2*x**3 + 6*x*y**2 + 6*x**2*y + 2*y**3,
220 w = Wavefunction(r**2*sin(th), r, (th, 0, pi))
230 assert qapply(d*w) == Wavefunction(3*sin(th), r, (th, 0, pi))
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| /dports/science/qwalk/mainline-1.0.1-300-g1b7e381/src/wavefunction/ |
| H A D | Wavefunction.h | 117 class Wavefunction
123 virtual ~Wavefunction() in ~Wavefunction()
127 Wavefunction() in Wavefunction() function
258 int deallocate(Wavefunction * & wfptr);
287 void initialize(Sample_point * sample, Wavefunction * wf) { in initialize()
302 void saveUpdate(Sample_point * sample, Wavefunction * wf, in saveUpdate()
308 void restoreUpdate(Sample_point * sample, Wavefunction * wf, in restoreUpdate()
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| /dports/science/qwalk/mainline-1.0.1-300-g1b7e381/src/method/ |
| H A D | Split_sample.h | 77 Wavefunction * wf,
86 virtual doublevar greenFunction(Sample_point * sample, Wavefunction * wf,
165 Wavefunction * wf,
173 Wavefunction * wf,
247 Wavefunction * wf,
273 Wavefunction * wf,
280 virtual doublevar greenFunction(Sample_point * sample, Wavefunction * wf,
303 Wavefunction * wf,Wavefunction_data * wfdata,
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