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use CompositeFactory with vectors of functions
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| // | ||
| // Created by Florian Bischoff on 12/19/23. | ||
| // | ||
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| #include <madness/mra/mra.h> | ||
| #include <madness/chem/projector.h> | ||
| #include <madness/world/test_utilities.h> | ||
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| using namespace madness; | ||
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| template<typename T, std::size_t NDIM> | ||
| int test_Q12_projector(World& world) { | ||
| test_output t1("testing Q12 projector for dimension "+std::to_string(NDIM)); | ||
| t1.set_cout_to_terminal(); | ||
| constexpr std::size_t LDIM=NDIM/2; | ||
| static_assert(NDIM==LDIM*2); | ||
| double thresh=FunctionDefaults<NDIM>::get_thresh(); | ||
| FunctionDefaults<NDIM>::set_tensor_type(TT_2D); | ||
| FunctionDefaults<LDIM>::set_tensor_type(TT_FULL); | ||
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| auto g1=[](const Vector<double,LDIM>& r){return exp(-inner(r,r));}; | ||
| auto g2=[](const Vector<double,LDIM>& r){return exp(-2.0*inner(r,r));}; | ||
| auto g_hidim=[](const Vector<double,NDIM>& r){return exp(-3.0*inner(r,r));}; | ||
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| // set up an orthonormal basis for projection | ||
| std::vector<Function<T,LDIM>> vphi; | ||
| vphi.push_back(FunctionFactory<T,LDIM>(world).functor(g1)); | ||
| vphi.push_back(FunctionFactory<T,LDIM>(world).functor(g2)); | ||
| vphi=orthonormalize_symmetric(vphi); | ||
| // auto S=matrix_inner(world,vphi,vphi); | ||
| // print("overlap"); | ||
| // print(S); | ||
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| StrongOrthogonalityProjector<T,LDIM> SO(world); | ||
| SO.set_spaces(vphi); | ||
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| Function<T,NDIM> f=FunctionFactory<T,NDIM>(world).functor(g_hidim); | ||
| double fnorm=f.norm2(); | ||
| print("fnorm",fnorm); | ||
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| // check that the projector is indeed a projector | ||
| Function<T,NDIM> f1=SO(f); | ||
| double sonorm=f1.norm2(); | ||
| print("Q12(f) norm",sonorm); | ||
| double refnorm=0.0028346312885398958; // according to mathematica | ||
| print("err0",fabs(sonorm-refnorm)); | ||
| t1.checkpoint(fabs(sonorm-refnorm)<thresh,"SO projector is correct"); | ||
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| Function<T,NDIM> f2=SO(f1); | ||
| double err=(f1-f2).norm2()/f.norm2(); | ||
| print("err",err); | ||
| t1.checkpoint(fabs(err)<thresh,"SO projector is a projector"); | ||
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| // check projector being consistent | ||
| // SO(f) = f - O1(f) - O2(f) + O1O2(f) | ||
| Projector<T,LDIM> O1(vphi); | ||
| Projector<T,LDIM> O2(vphi); | ||
| O1.set_particle(1); | ||
| O2.set_particle(2); | ||
| Function<T,NDIM> f3=f-O1(f)-O2(f)+O1(O2(f)); | ||
| double err1=(f1-f3).norm2()/f.norm2(); | ||
| print("err1",err1); | ||
| t1.checkpoint(fabs(err1)<thresh*3.0,"SO projector is consistent with 1-O1-O2+O1O2"); | ||
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| return t1.end(); | ||
| } | ||
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| int main(int argc, char**argv) { | ||
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| World& world=initialize(argc,argv); | ||
| commandlineparser parser(argc,argv); | ||
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| // the parameters | ||
| double L=40; | ||
| long k=5; | ||
| double thresh=1.e-4; | ||
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| if (parser.key_exists("k")) k=atoi(parser.value("k").c_str()); | ||
| if (parser.key_exists("thresh")) k=atof(parser.value("thresh").c_str()); | ||
| print("k, thresh", k, thresh); | ||
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| srand(time(nullptr)); | ||
| startup(world,argc,argv); | ||
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| FunctionDefaults<1>::set_thresh(thresh); | ||
| FunctionDefaults<2>::set_thresh(thresh); | ||
| FunctionDefaults<3>::set_thresh(thresh); | ||
| FunctionDefaults<4>::set_thresh(thresh); | ||
| FunctionDefaults<5>::set_thresh(thresh); | ||
| FunctionDefaults<6>::set_thresh(thresh); | ||
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| FunctionDefaults<1>::set_cubic_cell(-L/2,L/2); | ||
| FunctionDefaults<2>::set_cubic_cell(-L/2,L/2); | ||
| FunctionDefaults<3>::set_cubic_cell(-L/2,L/2); | ||
| FunctionDefaults<4>::set_cubic_cell(-L/2,L/2); | ||
| FunctionDefaults<5>::set_cubic_cell(-L/2,L/2); | ||
| FunctionDefaults<6>::set_cubic_cell(-L/2,L/2); | ||
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| FunctionDefaults<1>::set_k(k); | ||
| FunctionDefaults<2>::set_k(k); | ||
| FunctionDefaults<3>::set_k(k); | ||
| FunctionDefaults<4>::set_k(k); | ||
| FunctionDefaults<5>::set_k(k); | ||
| FunctionDefaults<6>::set_k(k); | ||
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| print("entering testsuite for 6-dimensional functions\n"); | ||
| print("k ",k); | ||
| print("thresh ",thresh); | ||
| print("boxsize ",L); | ||
| print("tensor type: ", FunctionDefaults<6>::get_tensor_type()); | ||
| print(""); | ||
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| int error=0; | ||
| { | ||
| error+=test_Q12_projector<double,2>(world); | ||
| error+=test_Q12_projector<double,4>(world); | ||
| error+=test_Q12_projector<double,6>(world); | ||
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| } | ||
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| world.gop.fence(); | ||
| finalize(); | ||
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| return error; | ||
| } | ||
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