| /dports/science/madness/madness-ebb3fd7/src/examples/ |
| H A D | helium_exact.cc | 69 real_function_6d apply_U_mix(World& world, const real_function_6d& psi, in apply_U_mix()
109 real_function_6d apply_U_ncf(World& world, const real_function_6d& psi, in apply_U_ncf()
130 real_function_6d x; in apply_U_ncf()
144 real_function_6d r2 = in apply_U_ncf()
155 real_function_6d apply_V(World& world, const real_function_6d& psi, const SCF& calc) { in apply_V()
164 real_function_6d r2 = in apply_V()
174 real_function_6d apply_U_ecf(World& world, const real_function_6d& psi, in apply_U_ecf()
184 real_function_6d reconstruct_psi(World& world, const real_function_6d& psi, in reconstruct_psi()
217 real_function_6d compute_R2f2_psi(World& world, const real_function_6d& psi, in compute_R2f2_psi()
500 real_function_6d psi; in main()
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| H A D | he.cc | 125 const real_function_6d& f;
126 real_function_6d eri;
130 YetAnotherWrapperClass(const real_function_6d& f) in YetAnotherWrapperClass()
154 real_function_6d multiply_by_V(const real_function_6d& psi) { in multiply_by_V()
155 real_function_6d Vpsi = copy(psi); in multiply_by_V()
160 double energy(World& world, const real_function_6d& psi) { in energy()
164 real_function_6d dpsi = D(psi); in energy()
217 real_function_6d psi = real_factory_6d(world).f(f6d); in main()
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| H A D | helium_mp2.cc | 339 const real_function_6d& f;
342 real_function_6d eri;
394 real_function_6d multiply_by_V(const real_function_6d& psi) { in multiply_by_V()
502 void iterate(World& world, real_function_6d& Vpsi, real_function_6d& psi, double& eps) { in iterate()
515 real_function_6d tmp = op(Vpsi); in iterate()
524 real_function_6d r = tmp-psi; in iterate()
615 real_function_6d dpsi = D(pair); in compute_energy()
942 real_function_6d pair; in test_adaptive_tree()
1054 real_function_6d a1,a2,a3; in test_compress()
1081 real_function_6d a=a3-a2; in test_compress()
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| /dports/science/madness/madness-ebb3fd7/src/apps/chem/ |
| H A D | electronic_correlation_factor.h | 107 real_function_6d u=U1(axis);
124 real_function_6d tmp2;
192 real_function_6d U2() const { in U2()
200 real_function_6d f() const { in f()
209 real_function_6d f2() const { in f2()
216 real_function_6d fg() const { in fg()
230 real_function_6d nablaf2() const { in nablaf2()
372 real_function_6d square() const { in square()
389 real_function_6d U2() const { in U2()
395 real_function_6d apply_U(const real_function_6d& psi, const double eps) const { in apply_U()
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| H A D | CCPotentials.h | 237 real_function_6d
245 real_function_6d
257 real_function_6d
269 real_function_6d
273 real_function_6d
276 real_function_6d
279 real_function_6d
282 real_function_6d
290 real_function_6d
301 real_function_6d
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| H A D | mp2.h | 461 void apply_Q12(real_function_6d &f)const{ in apply_Q12()
493 real_function_6d iterate(const real_function_6d &f)const{ in iterate()
513 real_function_6d make_Rpsi(const ElectronPair& pair) const;
527 real_function_6d swap_particles(const real_function_6d& f) const;
556 … real_function_6d debug_cc2(const real_function_6d &f, const size_t &i, const size_t &j) const{ in debug_cc2()
572 real_function_6d make_Uphi0(ElectronPair& pair) const;
604 real_function_6d K(const real_function_6d& phi, const bool is_symmetric=false) const;
621 real_function_6d apply_exchange(const real_function_6d& f,
681 real_function_6d multiply_with_0th_order_Hamiltonian(const real_function_6d& f,
686 real_function_6d get_residue(const real_function_6d& f, in get_residue()
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| H A D | mp2.cc | 530 real_function_6d MP2::swap_particles(const real_function_6d& f) const { in swap_particles()
690 real_function_6d tmp = in make_Uphi0()
859 real_function_6d tmp = in make_KffKphi0()
870 real_function_6d tmp = in make_KffKphi0()
1142 real_function_6d ij_g = in compute_energy()
1146 real_function_6d ji_g = in compute_energy()
1211 real_function_6d MP2::K(const real_function_6d& phi, in K()
1246 real_function_6d MP2::apply_exchange(const real_function_6d& f, in apply_exchange()
1263 real_function_6d x = in apply_exchange()
1413 real_function_6d vphi; in multiply_with_0th_order_Hamiltonian()
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| H A D | CCPotentials.cc | 509 real_function_6d GV; in make_constant_part_cc2_gs()
610 real_function_6d GV; in make_constant_part_cc2_Qt_gs()
651 real_function_6d GV; in make_constant_part_cispd()
656 real_function_6d V; in make_constant_part_cispd()
720 real_function_6d FR; in make_constant_part_cispd_Qt()
721 real_function_6d PR; in make_constant_part_cispd_Qt()
722 real_function_6d CFR; in make_constant_part_cispd_Qt()
723 real_function_6d CPR; in make_constant_part_cispd_Qt()
759 real_function_6d V; in make_constant_part_cispd_Qt()
1135 real_function_6d tV; in apply_reduced_F()
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| H A D | projector.h | 94 real_function_6d operator()(const real_function_6d&f, const size_t particle)const{ in operator()
95 real_function_6d result = real_factory_6d(f.world()); in operator()
100 real_function_6d tmp12; in operator()
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| H A D | CCStructures.h | 599 real_function_6d operator()(const real_function_6d &u, const size_t particle)const;
605 …real_function_3d operator()(const CCFunction &bra,const real_function_6d &u, const size_t particle…
676 …CCPairFunction(World&world,const real_function_6d &ket):world(world), type(PT_FULL), a(),b(), op(0… in CCPairFunction()
742 real_function_6d apply_G(const real_convolution_6d &G)const;
766 real_function_6d u;
809 real_function_6d function()const{ in function()
816 void update_u(const real_function_6d &u){ in update_u()
827 real_function_6d constant_part;
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| H A D | CC2.cc | 563 real_function_6d constant_part = pair.constant_part; in iterate_pair()
591 real_function_6d mp2_potential=-2.0 * CCOPS.fock_residue_6d(pair); in iterate_pair()
597 const real_function_6d GVmp2=G(mp2_potential); in iterate_pair()
601 real_function_6d unew=GVmp2 + constant_part; in iterate_pair()
607 const real_function_6d residue=pair.function() - unew; in iterate_pair()
611 real_function_6d kain_update=copy(solver.update(pair.function(),residue)); in iterate_pair()
700 real_function_6d utmp = real_factory_6d(world); in initialize_pairs()
703 real_function_6d const_part; in initialize_pairs()
714 real_function_6d utmp = real_factory_6d(world); in initialize_pairs()
717 real_function_6d const_part; in initialize_pairs()
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| H A D | CCStructures.cc | 151 real_function_6d uc=madness::copy(u); in invert_sign()
207 …real_function_6d ij=CompositeFactory<double, 6, 3>(world).particle1(madness::copy(xx.function)).pa… in make_xy_u()
746 …real_function_6d CCConvolutionOperator::operator()(const real_function_6d &u, const size_t particl… in operator ()()
753 …real_function_3d CCConvolutionOperator::operator()(const CCFunction &bra,const real_function_6d &u… in operator ()()
756 const real_function_6d tmp = multiply(copy(u),copy(bra.function),particle); in operator ()()
758 const real_function_6d g_tmp = (*op)(tmp); in operator ()()
815 real_function_6d CCPairFunction::apply_G(const real_convolution_6d &G)const{ in apply_G()
816 real_function_6d result = real_factory_6d(world); in apply_G()
877 real_function_6d swapped_u =mapdim(u,map); in swap_particles_pure()
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| H A D | test_correlation_factor.h | 29 real_function_6d ftest = corrfac.apply_U(f,f,eps); in make_test()
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| /dports/science/madness/madness-ebb3fd7/src/madness/mra/ |
| H A D | test6.cc | 170 real_function_6d ij=hartree_product(phi,phi); in test_hartree_product()
184 real_function_6d ij=hartree_product(phisq,phi); in test_hartree_product()
241 real_function_6d iij1=multiply(copy(fii),phi,1); in test_multiply()
355 real_function_6d r=copy(f); in test_add()
357 real_function_6d r2=one6+f; in test_add()
399 real_function_6d f=2.0*hartree_product(phi,phi); in test_exchange()
400 real_function_6d f2=multiply(f,phi,1); in test_exchange()
404 real_function_6d x=poisson(f2); in test_exchange()
420 real_function_6d diff=tmp-x; in test_exchange()
451 real_function_6d f1=hartree_product(phi,phi); in test_inner()
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| H A D | functypedefs.h | 68 typedef Function<double,6> real_function_6d; typedef
82 typedef std::vector<real_function_6d> vector_real_function_6d;
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