A multiresolution adaptive numerical function. More...
#include <mra.h>
Classes | |
| struct | autorefine_square_op |
| struct | SimpleUnaryOpWrapper |
Public Types | |
| typedef Vector< double, NDIM > | coordT |
| Type of vector holding coordinates. | |
| typedef FunctionFactory< T, NDIM > | factoryT |
| typedef FunctionImpl< T, NDIM > | implT |
| typedef FunctionNode< T, NDIM > | nodeT |
Public Member Functions | |
| Function () | |
| Default constructor makes uninitialized function. No communication. | |
| Function (const factoryT &factory) | |
| Constructor from FunctionFactory provides named parameter idiom. Possible non-blocking communication. | |
| Function (const Function< T, NDIM > &f) | |
| Copy constructor is shallow. No communication, works in either basis. | |
| ~Function () | |
| Destruction of any underlying implementation is deferred to next global fence. | |
| Function< T, NDIM > & | abs (bool fence=true) |
| Returns *this for chaining. | |
| Function< T, NDIM > & | abs_square (bool fence=true) |
| Returns *this for chaining. | |
| Function< T, NDIM > & | add_scalar (T t, bool fence=true) |
| Inplace add scalar. No communication except for optional fence. | |
| bool | autorefine () const |
| Retunrs. | |
| void | broaden (const BoundaryConditions< NDIM > &bc=FunctionDefaults< NDIM >::get_bc(), bool fence=true) const |
| Inplace broadens support in scaling function basis. | |
| void | change_tensor_type (const TensorArgs &targs, bool fence=true) |
| change the tensor type of the coefficients in the FunctionNode | |
| const Function< T, NDIM > & | change_tree_state (const TreeState finalstate, bool fence=true) const |
| changes tree state to given state | |
| g | change_tree_state (gstate, false) |
| g | change_tree_state (redundant, false) |
| change_tree_state (state, false) | |
| double | check_symmetry () const |
| check symmetry of a function by computing the 2nd derivative | |
| Function< T, NDIM > & | chop_at_level (const int n, const bool fence=true) |
| remove all nodes with level higher than n | |
| void | clear (bool fence=true) |
| Clears the function as if constructed uninitialized. Optional fence. | |
| const Function< T, NDIM > & | compress (bool fence=true) const |
| Compresses the function, transforming into wavelet basis. Possible non-blocking comm. | |
| Function< T, NDIM > | conj (bool fence=true) |
| Inplace complex conjugate. No communication except for optional fence. | |
| Level | depthpt (const coordT &xuser) const |
| Function< T, NDIM/2 > | dirac_convolution (const bool fence=true) const |
| void | distribute (std::shared_ptr< WorldDCPmapInterface< Key< NDIM > > > newmap) const |
| distribute this function according to newmap | |
| template<size_t LDIM, size_t KDIM> | |
| void | do_hartree_product (const std::vector< std::shared_ptr< FunctionImpl< T, LDIM > > > left, const std::vector< std::shared_ptr< FunctionImpl< T, KDIM > > > right) |
| perform the hartree product of f*g, invoked by result | |
| template<size_t LDIM, size_t KDIM, typename opT > | |
| void | do_hartree_product (const std::vector< std::shared_ptr< FunctionImpl< T, LDIM > > > left, const std::vector< std::shared_ptr< FunctionImpl< T, KDIM > > > right, const opT *op) |
| perform the hartree product of f*g, invoked by result | |
| template<typename funcT > | |
| double | err (const funcT &func) const |
| Returns an estimate of the difference ||this-func|| ... global sum performed. | |
| template<typename funcT > | |
| double | errsq_local (const funcT &func) const |
| Returns an estimate of the difference ||this-func||^2 from local data. | |
| Future< T > | eval (const coordT &xuser) const |
| Evaluates the function at a point in user coordinates. Possible non-blocking comm. | |
| Tensor< T > | eval_cube (const Tensor< double > &cell, const std::vector< long > &npt, bool eval_refine=false) const |
| Evaluates a cube/slice of points (probably for plotting) ... collective but no fence necessary. | |
| std::pair< bool, T > | eval_local_only (const Vector< double, NDIM > &xuser, Level maxlevel) const |
| Evaluate function only if point is local returning (true,value); otherwise return (false,0.0) | |
| Future< Level > | evaldepthpt (const coordT &xuser) const |
| Future< long > | evalR (const coordT &xuser) const |
| Evaluates the function rank at a point in user coordinates. Possible non-blocking comm. | |
| impl world gop | fence () |
| impl world gop | fence () |
| impl world gop | fence () |
| impl world gop | fence () |
| Function< T, NDIM > & | fill_cuspy_tree (const bool fence=true) |
| Special refinement on 6D boxes where the electrons come close (meet) | |
| template<typename opT > | |
| Function< T, NDIM > & | fill_cuspy_tree (const opT &op, const bool fence=true) |
| template<typename opT > | |
| Function< T, NDIM > & | fill_nuclear_cuspy_tree (const opT &op, const size_t particle, const bool fence=true) |
| Function< T, NDIM > & | fill_nuclear_cuspy_tree (const size_t particle, const bool fence=true) |
| Special refinement on 6D boxes for the nuclear potentials (regularized with cusp, non-regularized with singularity) | |
| Function< T, NDIM > & | fill_tree (bool fence=true) |
| With this being an on-demand function, fill the MRA tree according to different criteria. | |
| template<typename R > | |
| Function< T, NDIM > & | fill_tree (const Function< R, NDIM > &g, bool fence=true) |
| With this being an on-demand function, fill the MRA tree according to different criteria. | |
| template<typename opT > | |
| Function< T, NDIM > & | fill_tree (const opT &op, bool fence=true) |
| With this being an on-demand function, fill the MRA tree according to different criteria. | |
| return impl inner_local * | g ()) |
| template<typename Q , typename R > | |
| Function< T, NDIM > & | gaxpy (const T &alpha, const Function< Q, NDIM > &other, const R &beta, bool fence=true) |
| Inplace, general bi-linear operation in wavelet basis. No communication except for optional fence. | |
| template<typename L > | |
| void | gaxpy_ext (const Function< L, NDIM > &left, T(*f)(const coordT &), T alpha, T beta, double tol, bool fence=true) const |
| template<typename L , typename R > | |
| Function< T, NDIM > & | gaxpy_oop (T alpha, const Function< L, NDIM > &left, T beta, const Function< R, NDIM > &right, bool fence) |
| This is replaced with alpha*left + beta*right ... private. | |
| const std::shared_ptr< FunctionImpl< T, NDIM > > & | get_impl () const |
| Returns a shared-pointer to the implementation. | |
| const std::shared_ptr< WorldDCPmapInterface< Key< NDIM > > > & | get_pmap () const |
| Returns a shared pointer to the process map. | |
| if (g.is_on_demand()) return this -> inner_on_demand(g) | |
| if (NDIM<=3) | |
| if (not g.is_initialized()) return 0.0 | |
| if (not this->is_initialized()) return 0.0 | |
| if (this->get_impl()==g.get_impl()) | |
| if (this->is_compressed() and g.is_compressed()) | |
| if (this->is_on_demand()) return g.inner_on_demand(*this) | |
| if (VERIFY_TREE) g.verify_tree() | |
| if (VERIFY_TREE) g.verify_tree() | |
| if (VERIFY_TREE) verify_tree() | |
| if (VERIFY_TREE) verify_tree() | |
| if (VERIFY_TREE) verify_tree() | |
| bool | impl_initialized () const |
| T | inner_adaptive (const std::shared_ptr< FunctionFunctorInterface< T, NDIM > > f, const bool leaf_refine=true) const |
| T | inner_ext (const std::shared_ptr< FunctionFunctorInterface< T, NDIM > > f, const bool leaf_refine=true, const bool keep_redundant=false) const |
| T | inner_ext_local (const std::shared_ptr< FunctionFunctorInterface< T, NDIM > > f, const bool leaf_refine=true, const bool keep_redundant=false) const |
| bool | is_compressed () const |
| Returns true if compressed, false otherwise. No communication. | |
| bool | is_initialized () const |
| Returns true if the function is initialized. | |
| bool | is_nonstandard () const |
| Returns true if nonstandard-compressed, false otherwise. No communication. | |
| bool | is_on_demand () const |
| bool | is_reconstructed () const |
| Returns true if reconstructed, false otherwise. No communication. | |
| int | k () const |
| Returns the number of multiwavelets (k). No communication. | |
| template<typename Archive > | |
| void | load (World &world, Archive &ar) |
| Replaces this function with one loaded from an archive using the default processor map. | |
| MADNESS_ASSERT (func) | |
| MADNESS_ASSERT (g.is_compressed()) | |
| MADNESS_ASSERT (is_compressed()) | |
| void | make_nonstandard (bool keepleaves, bool fence=true) const |
| Compresses the function retaining scaling function coeffs. Possible non-blocking comm. | |
| void | make_redundant (bool fence=true) |
| Converts the function to redundant form, i.e. sum coefficients on all levels. | |
| func | make_redundant (true) |
| Function< T, NDIM > & | map_and_mirror (const Function< T, NDIM > &f, const std::vector< long > &map, const std::vector< long > &mirror, bool fence) |
| This is replaced with mirror(map(f)) ... private. | |
| Function< T, NDIM > & | mapdim (const Function< T, NDIM > &f, const std::vector< long > &map, bool fence) |
| This is replaced with mapdim(f) ... private. | |
| std::size_t | max_depth () const |
| Returns the maximum depth of the function tree ... collective global sum. | |
| std::size_t | max_local_depth () const |
| Returns the maximum local depth of the function tree ... no communications. | |
| std::size_t | max_nodes () const |
| Returns the max number of nodes on a processor. | |
| std::size_t | min_nodes () const |
| Returns the min number of nodes on a processor. | |
| Function< T, NDIM > & | mirror (const Function< T, NDIM > &f, const std::vector< long > &mirrormap, bool fence) |
| This is replaced with mirror(f) ... private. | |
| template<typename L , typename R > | |
| void | mul_on_demand (const Function< L, NDIM > &f, const Function< R, NDIM > &g, bool fence=true) |
Same as operator* but with optional fence and no automatic reconstruction. | |
| template<typename opT > | |
| void | multi_to_multi_op_values (const opT &op, const std::vector< Function< T, NDIM > > &vin, std::vector< Function< T, NDIM > > &vout, const bool fence=true) |
| apply op on the input vector yielding an output vector of functions | |
| template<typename opT > | |
| Function< T, NDIM > & | multiop_values (const opT &op, const std::vector< Function< T, NDIM > > &vf) |
| This is replaced with op(vector of functions) ... private. | |
| double | norm2 () const |
| Returns the 2-norm of the function ... global sum ... works in either basis. | |
| double | norm2sq_local () const |
| Returns the square of the norm of the local function ... no communication. | |
| void | norm_tree (bool fence=true) const |
| Initializes information about the function norm at all length scales. | |
| T | operator() (const coordT &xuser) const |
| Evaluates the function at a point in user coordinates. Collective operation. | |
| T | operator() (double x, double y=0, double z=0, double xx=0, double yy=0, double zz=0) const |
| Evaluates the function at a point in user coordinates. Collective operation. | |
| template<typename Q > | |
| IsSupported< TensorTypeData< Q >, Function< T, NDIM > >::type & | operator*= (const Q q) |
| Inplace scaling by a constant. | |
| template<typename Q > | |
| Function< T, NDIM > & | operator+= (const Function< Q, NDIM > &other) |
| Inplace addition of functions in the wavelet basis. | |
| template<typename Q > | |
| Function< T, NDIM > & | operator-= (const Function< Q, NDIM > &other) |
| Inplace subtraction of functions in the wavelet basis. | |
| Function< T, NDIM > & | operator= (const Function< T, NDIM > &f) |
| Assignment is shallow. No communication, works in either basis. | |
| void | print_info () const |
| Print a summary of the load balancing info. | |
| void | print_size (const std::string name) const |
| print some info about this | |
| void | print_tree (std::ostream &os=std::cout) const |
| Process 0 prints a summary of all nodes in the tree (collective) | |
| void | print_tree_graphviz (std::ostream &os=std::cout) const |
| Process 0 prints a graphviz-formatted output of all nodes in the tree (collective) | |
| void | print_tree_json (std::ostream &os=std::cout) const |
| template<typename R , size_t LDIM> | |
| Function< TENSOR_RESULT_TYPE(T, R), NDIM-LDIM > | project_out (const Function< R, LDIM > &g, const int dim) const |
| project this on the low-dim function g: h(x) = <f(x,y) | g(y)> | |
| this | reconstruct () |
| const Function< T, NDIM > & | reconstruct (bool fence=true) const |
| Reconstructs the function, transforming into scaling function basis. Possible non-blocking comm. | |
| Function< T, NDIM > & | reduce_rank (const double thresh=0.0, const bool fence=true) |
| reduce the rank of the coefficient tensors | |
| const Function< T, NDIM > & | refine (bool fence=true) const |
| Inplace autorefines the function using same test as for squaring. | |
| template<typename opT > | |
| void | refine_general (const opT &op, bool fence=true) const |
| Inplace autorefines the function. Optional fence. Possible non-blocking comm. | |
| void | replicate (bool fence=true) const |
| replicate this function, generating a unique pmap | |
| func | replicate_low_dim_functions (true) |
| template<typename Q > | |
| Function< T, NDIM > & | scale (const Q q, bool fence=true) |
| Inplace, scale the function by a constant. No communication except for optional fence. | |
| void | set_autorefine (bool value, bool fence=true) |
| Sets the value of the autorefine flag. Optional global fence. | |
| void | set_functor (const std::shared_ptr< FunctionFunctorInterface< T, NDIM > > functor) |
| Replace the current functor with the provided new one. | |
| template<typename R > | |
| void | set_impl (const Function< R, NDIM > &f, bool zero=true) |
| Replace current FunctionImpl with a new one using the same parameters & map as f. | |
| void | set_impl (const std::shared_ptr< FunctionImpl< T, NDIM > > &impl) |
| Replace current FunctionImpl with provided new one. | |
| void | set_thresh (double value, bool fence=true) |
| Sets the value of the truncation threshold. Optional global fence. | |
| std::size_t | size () const |
| Returns the number of coefficients in the function ... collective global sum. | |
| Function< T, NDIM > & | square (bool fence=true) |
| Inplace squaring of function ... global comm only if not reconstructed. | |
| void | standard (bool fence=true) |
| Converts the function standard compressed form. Possible non-blocking comm. | |
| template<typename Archive > | |
| void | store (Archive &ar) const |
| Stores the function to an archive. | |
| impl world gop | sum (local) |
| impl world gop | sum (local) |
| void | sum_down (bool fence=true) const |
| Sums scaling coeffs down tree restoring state with coeffs only at leaves. Optional fence. Possible non-blocking comm. | |
| template<typename R > | |
| TENSOR_RESULT_TYPE (T, R) inner(const Function< R | |
| Returns the inner product. | |
| template<typename R > | |
| TENSOR_RESULT_TYPE (T, R) inner_local(const Function< R | |
| Returns local part of inner product ... throws if both not compressed. | |
| template<typename R > | |
| TENSOR_RESULT_TYPE (T, R) inner_on_demand(const Function< R | |
| Returns the inner product for one on-demand function. | |
| TENSOR_RESULT_TYPE (T, R) local | |
| TENSOR_RESULT_TYPE (T, R) local | |
| double | thresh () const |
| Returns value of truncation threshold. No communication. | |
| T | trace () const |
Returns global value of int(f(x),x) ... global comm required. | |
| T | trace_local () const |
Returns local contribution to int(f(x),x) ... no communication. | |
| std::size_t | tree_size () const |
| Returns the number of nodes in the function tree ... collective global sum. | |
| Function< T, NDIM > & | truncate (double tol=0.0, bool fence=true) |
| Truncate the function with optional fence. Compresses with fence if not compressed. | |
| template<typename Q , typename opT > | |
| Function< typename opT::resultT, NDIM > & | unary_op_coeffs (const Function< Q, NDIM > &func, const opT &op, bool fence) |
| This is replaced with left*right ... private. | |
| template<typename opT > | |
| void | unaryop (const opT &op, bool fence=true) |
| Inplace unary operation on function values. | |
| void | unaryop (T(*f)(T)) |
| Inplace unary operation on function values. | |
| template<typename opT > | |
| void | unaryop_coeff (const opT &op, bool fence=true) |
| Unary operation applied inplace to the coefficients. | |
| template<typename opT > | |
| void | unaryop_node (const opT &op, bool fence=true) |
| Unary operation applied inplace to the nodes. | |
| void | verify () const |
| Asserts that the function is initialized. | |
| void | verify_tree () const |
| Verifies the tree data structure ... global sync implied. | |
| template<typename L , typename R > | |
| void | vmulXX (const Function< L, NDIM > &left, const std::vector< Function< R, NDIM > > &right, std::vector< Function< T, NDIM > > &result, double tol, bool fence) |
| Multiplication of function * vector of functions using recursive algorithm of mulxx. | |
| template<typename R , typename Q > | |
| void | vtransform (const std::vector< Function< R, NDIM > > &v, const Tensor< Q > &c, std::vector< Function< T, NDIM > > &vresult, double tol, bool fence=true) |
| sparse transformation of a vector of functions ... private | |
| World & | world () const |
| Returns the world. | |
Static Public Member Functions | |
| static void | doconj (const Key< NDIM >, Tensor< T > &t) |
| template<typename Q , std::size_t D> | |
| static std::vector< std::shared_ptr< FunctionImpl< Q, D > > > | vimpl (const std::vector< Function< Q, D > > &v) |
| Returns vector of FunctionImpl pointers corresponding to vector of functions. | |
Public Attributes | |
| NDIM &g | const |
| else | |
| auto | func =dynamic_cast<CompositeFunctorInterface<T,NDIM,LDIM>* >(g.get_impl()->get_functor().get()) |
| TreeState | gstate =g.get_impl()->get_tree_state() |
| constexpr std::size_t | LDIM =std::max(NDIM/2,std::size_t(1)) |
| return | local |
| TreeState | state =this->get_impl()->get_tree_state() |
Private Attributes | |
| std::shared_ptr< FunctionImpl< T, NDIM > > | impl |
Detailed Description
class madness::Function< T, NDIM >
A multiresolution adaptive numerical function.
Member Typedef Documentation
◆ coordT
| typedef Vector<double,NDIM> madness::Function< T, NDIM >::coordT |
Type of vector holding coordinates.
◆ factoryT
| typedef FunctionFactory<T,NDIM> madness::Function< T, NDIM >::factoryT |
◆ implT
| typedef FunctionImpl<T,NDIM> madness::Function< T, NDIM >::implT |
◆ nodeT
| typedef FunctionNode<T,NDIM> madness::Function< T, NDIM >::nodeT |
Constructor & Destructor Documentation
◆ Function() [1/3]
|
inline |
Default constructor makes uninitialized function. No communication.
An uninitialized function can only be assigned to. Any other operation will throw.
◆ Function() [2/3]
|
inline |
Constructor from FunctionFactory provides named parameter idiom. Possible non-blocking communication.
References PROFILE_MEMBER_FUNC.
◆ Function() [3/3]
|
inline |
Copy constructor is shallow. No communication, works in either basis.
◆ ~Function()
|
inline |
Destruction of any underlying implementation is deferred to next global fence.
Member Function Documentation
◆ abs()
|
inline |
Returns *this for chaining.
References madness::Function< T, NDIM >::fence(), madness::Function< T, NDIM >::impl, madness::Function< T, NDIM >::is_reconstructed(), PROFILE_MEMBER_FUNC, madness::Function< T, NDIM >::reconstruct(), VERIFY_TREE, and madness::Function< T, NDIM >::verify_tree().
Referenced by madness::abs().
◆ abs_square()
|
inline |
Returns *this for chaining.
References madness::Function< T, NDIM >::fence(), madness::Function< T, NDIM >::impl, madness::Function< T, NDIM >::is_reconstructed(), PROFILE_MEMBER_FUNC, madness::Function< T, NDIM >::reconstruct(), VERIFY_TREE, and madness::Function< T, NDIM >::verify_tree().
Referenced by madness::abs_square().
◆ add_scalar()
|
inline |
Inplace add scalar. No communication except for optional fence.
References madness::Function< T, NDIM >::fence(), madness::Function< T, NDIM >::impl, PROFILE_MEMBER_FUNC, madness::Function< T, NDIM >::verify(), VERIFY_TREE, and madness::Function< T, NDIM >::verify_tree().
Referenced by cplxfunc2(), propagate(), realfunc2(), and test_add().
◆ autorefine()
|
inline |
Retunrs.
Returns value of autorefine flag. No communication.
References madness::Function< T, NDIM >::impl, and PROFILE_MEMBER_FUNC.
Referenced by madness::smooth< T, NDIM >::make_sigma().
◆ broaden()
|
inline |
Inplace broadens support in scaling function basis.
References madness::Function< T, NDIM >::fence(), madness::Function< T, NDIM >::impl, madness::Function< T, NDIM >::reconstruct(), and madness::Function< T, NDIM >::verify().
Referenced by DirichletCondIntOp::action(), APPLY(), APPLY(), madness::APPLY(), and madness::SCF::APPLY().
◆ change_tensor_type()
|
inline |
change the tensor type of the coefficients in the FunctionNode
- Parameters
-
[in] targs target tensor arguments (threshold and full/low rank)
References madness::Function< T, NDIM >::fence(), and madness::Function< T, NDIM >::impl.
◆ change_tree_state() [1/4]
|
inline |
changes tree state to given state
Since reconstruction/compression do not discard information we define them as const ... "logical constness" not "bitwise constness".
- Parameters
-
[in] finalstate The final state of the tree [in] fence Fence after the operation (might not be respected!!!)
References madness::Function< T, NDIM >::fence(), madness::Function< T, NDIM >::impl, MADNESS_CHECK_THROW, PROFILE_MEMBER_FUNC, madness::unknown, VERIFY_TREE, and madness::Function< T, NDIM >::verify_tree().
Referenced by madness::apply(), madness::MP2::apply_exchange_vector(), madness::Function< T, NDIM >::check_symmetry(), madness::Function< T, NDIM >::chop_at_level(), madness::Function< T, NDIM >::compress(), madness::Function< T, NDIM >::if(), madness::Function< T, NDIM >::if(), madness::Function< T, NDIM >::inner_ext(), madness::Function< T, NDIM >::inner_ext_local(), madness::Function< T, NDIM >::make_nonstandard(), madness::Function< T, NDIM >::make_redundant(), madness::Function< T, NDIM >::project_out(), madness::Function< T, NDIM >::reconstruct(), madness::Function< T, NDIM >::standard(), and test_Kcommutator().
◆ change_tree_state() [2/4]
| g madness::Function< T, NDIM >::change_tree_state | ( | gstate | , |
| false | |||
| ) |
◆ change_tree_state() [3/4]
| g madness::Function< T, NDIM >::change_tree_state | ( | redundant | , |
| false | |||
| ) |
◆ change_tree_state() [4/4]
| madness::Function< T, NDIM >::change_tree_state | ( | state | , |
| false | |||
| ) |
◆ check_symmetry()
|
inline |
check symmetry of a function by computing the 2nd derivative
References madness::Function< T, NDIM >::change_tree_state(), madness::Function< T, NDIM >::impl, madness::Function< T, NDIM >::local, madness::print(), madness::reconstructed, madness::redundant, VERIFY_TREE, madness::Function< T, NDIM >::verify_tree(), and madness::Function< T, NDIM >::world().
◆ chop_at_level()
|
inline |
remove all nodes with level higher than n
References madness::Function< T, NDIM >::change_tree_state(), madness::Function< T, NDIM >::impl, madness::reconstructed, madness::redundant, and madness::Function< T, NDIM >::verify().
◆ clear()
|
inline |
Clears the function as if constructed uninitialized. Optional fence.
Any underlying data will not be freed until the next global fence.
References madness::Function< T, NDIM >::fence(), madness::WorldGopInterface::fence(), madness::World::gop, madness::Function< T, NDIM >::impl, PROFILE_MEMBER_FUNC, and madness::Function< T, NDIM >::world().
Referenced by madness::apply(), data< T, NDIM >::clear(), madness::CCPair::cloud_load(), energy(), energy(), madness::MP2::guess_mp1_3(), madness::SCF::initial_guess(), madness::NemoBase::invalidate_factors_and_potentials(), main(), madness::EigSolver< T, NDIM >::make_bsh_operators(), Calculation::make_reference(), Calculation::make_Upsi(), propagate(), SVPESolver::solve(), madness::SCF::solve(), test_bsh(), and test_math().
◆ compress()
|
inline |
Compresses the function, transforming into wavelet basis. Possible non-blocking comm.
By default fence=true meaning that this operation completes before returning, otherwise if fence=false it returns without fencing and the user must invoke world.gop.fence() to assure global completion before using the function for other purposes.
Noop if already compressed or if not initialized.
Since reconstruction/compression do not discard information we define them as const ... "logical constness" not "bitwise constness".
References madness::Function< T, NDIM >::change_tree_state(), madness::compressed, and madness::Function< T, NDIM >::fence().
Referenced by RealFuncLinearOp::action(), ComplexFuncLinearOp::action(), madness::NuclearCorrelationFactor::apply_U(), energy(), energy(), main(), madness::SCF::make_density(), madness::SCF::make_density(), MiniDFT::make_density(), madness::GTHPseudopotential< Q >::make_pseudo_potential(), Calculation::make_reference(), makeao(), moments(), madness::operator+(), madness::Function< T, NDIM >::operator+=(), madness::operator-(), madness::Function< T, NDIM >::operator-=(), propagate(), realfunc2(), test_add(), and madness::NonlinearSolverND< NDIM >::update().
◆ conj()
|
inline |
Inplace complex conjugate. No communication except for optional fence.
Returns this for chaining. Works in either basis.
References madness::Function< T, NDIM >::fence(), PROFILE_MEMBER_FUNC, and madness::Function< T, NDIM >::unaryop_coeff().
Referenced by madness::conj().
◆ depthpt()
|
inline |
Throws if function is not initialized.
This function mimics operator() by going through the tree looking for the depth of the tree at the point. It blocks until the result is available and then broadcasts the result to everyone. Therefore, if you are evaluating many points in parallel it is vastly less efficient than calling evaldepthpt directly, saving the futures, and then forcing all of the results.
References madness::Function< T, NDIM >::evaldepthpt(), madness::Function< T, NDIM >::impl, madness::Function< T, NDIM >::is_reconstructed(), PROFILE_MEMBER_FUNC, madness::Function< T, NDIM >::reconstruct(), and madness::Function< T, NDIM >::verify().
◆ dirac_convolution()
|
inline |
References madness::f, madness::Function< T, NDIM >::fence(), madness::Function< T, NDIM >::get_impl(), madness::Function< T, NDIM >::is_reconstructed(), madness::Function< T, NDIM >::k(), madness::FunctionFactory< T, NDIM >::k(), madness::Function< T, NDIM >::LDIM, MADNESS_CHECK_THROW, NDIM, madness::Function< T, NDIM >::reconstruct(), and madness::Function< T, NDIM >::world().
Referenced by madness::CCConvolutionOperator< T, NDIM >::operator()().
◆ distribute()
|
inline |
distribute this function according to newmap
References madness::Function< T, NDIM >::impl, and madness::Function< T, NDIM >::verify().
Referenced by test_replicate().
◆ do_hartree_product() [1/2]
|
inline |
perform the hartree product of f*g, invoked by result
References madness::Function< T, NDIM >::impl, and madness::Function< T, NDIM >::k().
◆ do_hartree_product() [2/2]
|
inline |
perform the hartree product of f*g, invoked by result
References madness::Function< T, NDIM >::impl, and op().
Referenced by madness::hartree_product(), and madness::hartree_product().
◆ doconj()
|
inlinestatic |
References madness::Tensor< T >::conj(), and PROFILE_MEMBER_FUNC.
◆ err()
|
inline |
Returns an estimate of the difference ||this-func|| ... global sum performed.
If the function is compressed, it is reconstructed first. For efficient use especially with many functions, reconstruct them all first, and use errsq_local instead so you can perform a global sum on all at the same time.
- Parameters
-
[in] func Templated interface to the a user specified function
References madness::Function< T, NDIM >::func, madness::Function< T, NDIM >::impl, madness::Function< T, NDIM >::is_reconstructed(), madness::Function< T, NDIM >::local, PROFILE_MEMBER_FUNC, madness::Function< T, NDIM >::reconstruct(), madness::Function< T, NDIM >::verify(), VERIFY_TREE, and madness::Function< T, NDIM >::verify_tree().
Referenced by main(), test_add(), test_bsh(), test_coulomb(), test_diff(), test_math(), test_op(), test_opdir(), and testgradG().
◆ errsq_local()
|
inline |
Returns an estimate of the difference ||this-func||^2 from local data.
No communication is performed. If the function is not reconstructed, it throws an exception. To get the global value either do a global sum of the local values or call errsq
- Parameters
-
[in] func Templated interface to the a user specified function
References madness::Function< T, NDIM >::func, madness::Function< T, NDIM >::impl, madness::Function< T, NDIM >::is_reconstructed(), MADNESS_EXCEPTION, PROFILE_MEMBER_FUNC, and madness::Function< T, NDIM >::verify().
◆ eval()
|
inline |
Evaluates the function at a point in user coordinates. Possible non-blocking comm.
Only the invoking process will receive the result via the future though other processes may be involved in the evaluation.
Throws if function is not initialized.
References d, e(), madness::Function< T, NDIM >::impl, madness::Function< T, NDIM >::is_reconstructed(), MADNESS_ASSERT, MADNESS_EXCEPTION, NDIM, PROFILE_MEMBER_FUNC, madness::Future< T >::remote_ref(), madness::user_to_sim(), and madness::Function< T, NDIM >::verify().
Referenced by madness::Function< T, NDIM >::operator()(), and test_apply_push_1d().
◆ eval_cube()
|
inline |
Evaluates a cube/slice of points (probably for plotting) ... collective but no fence necessary.
All processes recieve the entire result (which is a rather severe limit on the size of the cube that is possible). Set eval_refine=true to return the refinment levels of the given function.
- Parameters
-
[in] cell A Tensor describe the cube where the function to be evaluated in [in] npt How many points to evaluate in each dimension [in] eval_refine Wether to return the refinment levels of the given function
References d, delta, madness::BaseTensor::dim(), e(), madness::Function< T, NDIM >::impl, MADNESS_ASSERT, NDIM, PROFILE_MEMBER_FUNC, madness::Function< T, NDIM >::reconstruct(), madness::user_to_sim(), and madness::Function< T, NDIM >::verify().
◆ eval_local_only()
|
inline |
Evaluate function only if point is local returning (true,value); otherwise return (false,0.0)
maxlevel is the maximum depth to search down to — the max local depth can be computed with max_local_depth();
References d, e(), madness::Function< T, NDIM >::impl, madness::Function< T, NDIM >::is_reconstructed(), MADNESS_ASSERT, MADNESS_EXCEPTION, NDIM, madness::user_to_sim(), and madness::Function< T, NDIM >::verify().
◆ evaldepthpt()
|
inline |
Only the invoking process will receive the result via the future though other processes may be involved in the evaluation.
Throws if function is not initialized.
This function is a minimally-modified version of eval()
References d, e(), madness::Function< T, NDIM >::impl, madness::Function< T, NDIM >::is_reconstructed(), MADNESS_ASSERT, MADNESS_EXCEPTION, NDIM, PROFILE_MEMBER_FUNC, madness::Future< T >::remote_ref(), madness::user_to_sim(), and madness::Function< T, NDIM >::verify().
Referenced by madness::Function< T, NDIM >::depthpt().
◆ evalR()
|
inline |
Evaluates the function rank at a point in user coordinates. Possible non-blocking comm.
Only the invoking process will receive the result via the future though other processes may be involved in the evaluation.
Throws if function is not initialized.
References d, e(), madness::Function< T, NDIM >::impl, madness::Function< T, NDIM >::is_reconstructed(), MADNESS_ASSERT, MADNESS_EXCEPTION, NDIM, PROFILE_MEMBER_FUNC, madness::Future< T >::remote_ref(), madness::user_to_sim(), and madness::Function< T, NDIM >::verify().
◆ fence() [1/4]
Referenced by madness::Function< T, NDIM >::abs(), madness::Function< T, NDIM >::abs_square(), madness::Function< T, NDIM >::add_scalar(), madness::Function< T, NDIM >::broaden(), madness::Function< T, NDIM >::change_tensor_type(), madness::Function< T, NDIM >::change_tree_state(), madness::Function< T, NDIM >::clear(), madness::Function< T, NDIM >::compress(), madness::Function< T, NDIM >::conj(), madness::Function< T, NDIM >::dirac_convolution(), madness::Function< T, NDIM >::fill_cuspy_tree(), madness::Function< T, NDIM >::fill_cuspy_tree(), madness::Function< T, NDIM >::fill_nuclear_cuspy_tree(), madness::Function< T, NDIM >::fill_nuclear_cuspy_tree(), madness::Function< T, NDIM >::fill_tree(), madness::Function< T, NDIM >::fill_tree(), madness::Function< T, NDIM >::fill_tree(), madness::Function< T, NDIM >::gaxpy(), madness::Function< T, NDIM >::gaxpy_ext(), madness::Function< T, NDIM >::gaxpy_oop(), madness::Function< T, NDIM >::make_nonstandard(), madness::Function< T, NDIM >::make_redundant(), madness::Function< T, NDIM >::map_and_mirror(), madness::Function< T, NDIM >::mapdim(), madness::Function< T, NDIM >::mirror(), madness::Function< T, NDIM >::mul_on_demand(), madness::Function< T, NDIM >::multi_to_multi_op_values(), madness::Function< T, NDIM >::norm_tree(), madness::Function< T, NDIM >::reconstruct(), madness::Function< T, NDIM >::reduce_rank(), madness::Function< T, NDIM >::refine(), madness::Function< T, NDIM >::refine_general(), madness::Function< T, NDIM >::replicate(), madness::Function< T, NDIM >::scale(), madness::Function< T, NDIM >::set_autorefine(), madness::Function< T, NDIM >::set_thresh(), madness::Function< T, NDIM >::square(), madness::Function< T, NDIM >::standard(), madness::Function< T, NDIM >::sum_down(), madness::Function< T, NDIM >::truncate(), madness::Function< T, NDIM >::unary_op_coeffs(), madness::Function< T, NDIM >::unaryop(), madness::Function< T, NDIM >::unaryop_coeff(), madness::Function< T, NDIM >::unaryop_node(), madness::Function< T, NDIM >::vmulXX(), and madness::Function< T, NDIM >::vtransform().
◆ fence() [2/4]
◆ fence() [3/4]
◆ fence() [4/4]
◆ fill_cuspy_tree() [1/2]
|
inline |
Special refinement on 6D boxes where the electrons come close (meet)
References madness::Function< T, NDIM >::fence(), madness::Function< T, NDIM >::get_impl(), madness::Function< T, NDIM >::impl, madness::Function< T, NDIM >::is_on_demand(), and MADNESS_ASSERT.
◆ fill_cuspy_tree() [2/2]
|
inline |
Special refinement on 6D boxes where the electrons come close (meet)
- Parameters
-
[in] op the convolution operator for screening
References madness::Function< T, NDIM >::fence(), madness::Function< T, NDIM >::get_impl(), madness::Function< T, NDIM >::impl, madness::Function< T, NDIM >::is_on_demand(), MADNESS_ASSERT, and op().
Referenced by madness::MP2::make_Uphi0(), and test_vector_composite().
◆ fill_nuclear_cuspy_tree() [1/2]
|
inline |
Special refinement on 6D boxes for the nuclear potentials (regularized with cusp, non-regularized with singularity)
- Parameters
-
[in] op the convolution operator for screening
References madness::Function< T, NDIM >::fence(), madness::Function< T, NDIM >::get_impl(), madness::Function< T, NDIM >::impl, madness::Function< T, NDIM >::is_on_demand(), MADNESS_ASSERT, and op().
◆ fill_nuclear_cuspy_tree() [2/2]
|
inline |
Special refinement on 6D boxes for the nuclear potentials (regularized with cusp, non-regularized with singularity)
References madness::Function< T, NDIM >::fence(), madness::Function< T, NDIM >::get_impl(), madness::Function< T, NDIM >::impl, madness::Function< T, NDIM >::is_on_demand(), and MADNESS_ASSERT.
◆ fill_tree() [1/3]
|
inline |
With this being an on-demand function, fill the MRA tree according to different criteria.
References madness::Function< T, NDIM >::fence(), madness::Function< T, NDIM >::get_impl(), madness::Function< T, NDIM >::impl, madness::Function< T, NDIM >::is_on_demand(), and MADNESS_ASSERT.
◆ fill_tree() [2/3]
|
inline |
With this being an on-demand function, fill the MRA tree according to different criteria.
- Parameters
-
[in] g the function after which the MRA structure is modeled (any basis works)
References madness::Function< T, NDIM >::fence(), madness::Function< T, NDIM >::g(), madness::Function< T, NDIM >::impl, madness::Function< T, NDIM >::is_on_demand(), and MADNESS_ASSERT.
Referenced by apply_U_mix(), apply_U_ncf(), compute_energy(), compute_energy(), compute_R2f2_psi(), madness::MP2::make_fKphi0(), madness::MP2::make_KffKphi0(), madness::MP2::multiply_with_0th_order_Hamiltonian(), madness::CCPairFunction< T, NDIM >::op_pure_to_pure(), reconstruct_psi(), test_adaptive_tree(), test_compress(), test_Kcommutator(), test_multiply(), test_recursive_application(), test_U_el(), and test_vector_composite().
◆ fill_tree() [3/3]
|
inline |
With this being an on-demand function, fill the MRA tree according to different criteria.
- Parameters
-
[in] op the convolution operator for screening
References madness::Function< T, NDIM >::fence(), madness::Function< T, NDIM >::get_impl(), madness::Function< T, NDIM >::impl, madness::Function< T, NDIM >::is_on_demand(), MADNESS_ASSERT, and op().
◆ g()
| return impl inner_local * madness::Function< T, NDIM >::g | ( | ) |
◆ gaxpy()
|
inline |
Inplace, general bi-linear operation in wavelet basis. No communication except for optional fence.
If the functions are not in the wavelet basis an exception is thrown since this routine is intended to be fast and unexpected compression is assumed to be a performance bug.
Returns this for chaining.
this <– this*alpha + other*beta
References alpha, beta, madness::Function< T, NDIM >::fence(), madness::Function< T, NDIM >::get_impl(), madness::World::id(), madness::Function< T, NDIM >::impl, madness::Function< T, NDIM >::is_compressed(), madness::Function< T, NDIM >::is_reconstructed(), MADNESS_CHECK, MADNESS_CHECK_THROW, PROFILE_MEMBER_FUNC, madness::Function< T, NDIM >::verify(), and madness::Function< T, NDIM >::world().
Referenced by madness::MolecularEnergy::energy_and_gradient(), madness::FunctionSpace< T, NDIM >::gaxpy(), madness::gaxpy(), madness::MolecularEnergy::gradient(), main(), madness::Nemo::make_density(), madness::SCF::make_density(), madness::SCF::make_density(), MiniDFT::make_density(), madness::GTHPseudopotential< Q >::make_pseudo_potential(), Calculation::make_reference(), makeao(), moments(), madness::Function< T, NDIM >::operator+=(), madness::Function< T, NDIM >::operator-=(), MiniDFT::orthogonalize(), orthogonalize(), propagate(), madness::sum(), and madness::NonlinearSolverND< NDIM >::update().
◆ gaxpy_ext()
|
inline |
Return the local part of gaxpy with external function, this*alpha + f*beta ... no communication.
- Parameters
-
[in] alpha prefactor for this Function [in] f Pointer to function of type T that take coordT arguments. This is the externally provided function [in] beta prefactor for f
References alpha, beta, madness::f, madness::Function< T, NDIM >::fence(), madness::Function< T, NDIM >::get_impl(), madness::Function< T, NDIM >::impl, madness::Function< T, NDIM >::is_reconstructed(), PROFILE_MEMBER_FUNC, and madness::Function< T, NDIM >::reconstruct().
Referenced by main().
◆ gaxpy_oop()
|
inline |
This is replaced with alpha*left + beta*right ... private.
References alpha, beta, madness::Function< T, NDIM >::fence(), madness::Function< T, NDIM >::get_impl(), madness::Function< T, NDIM >::get_pmap(), madness::Function< T, NDIM >::impl, madness::Function< T, NDIM >::is_compressed(), MADNESS_ASSERT, PROFILE_MEMBER_FUNC, madness::Function< T, NDIM >::verify(), VERIFY_TREE, and madness::Function< T, NDIM >::verify_tree().
Referenced by madness::gaxpy_oop().
◆ get_impl()
|
inline |
Returns a shared-pointer to the implementation.
References madness::Function< T, NDIM >::impl, PROFILE_MEMBER_FUNC, and madness::Function< T, NDIM >::verify().
Referenced by YetAnotherWrapperClass::YetAnotherWrapperClass(), madness::apply(), madness::apply(), madness::apply_1d_realspace_push(), madness::MP2::apply_exchange_vector(), madness::binary_op(), madness::convert(), madness::copy(), madness::Function< T, NDIM >::dirac_convolution(), madness::Function< T, NDIM >::fill_cuspy_tree(), madness::Function< T, NDIM >::fill_cuspy_tree(), madness::Function< T, NDIM >::fill_nuclear_cuspy_tree(), madness::Function< T, NDIM >::fill_nuclear_cuspy_tree(), madness::Function< T, NDIM >::fill_tree(), madness::Function< T, NDIM >::fill_tree(), madness::Function< T, NDIM >::gaxpy(), madness::Function< T, NDIM >::gaxpy_ext(), madness::Function< T, NDIM >::gaxpy_oop(), madness::gaxpy_oop_reconstructed(), madness::hartree_product(), madness::CCPair::hash(), madness::Function< T, NDIM >::if(), main(), madness::mul_sparse(), madness::multiply(), YetAnotherWrapperClass::operator()(), madness::Function< T, NDIM >::operator+=(), madness::Function< T, NDIM >::operator-=(), madness::project(), madness::Function< T, NDIM >::project_out(), solve(), madness::symmetrize(), madness::unary_op(), madness::Function< T, NDIM >::vimpl(), and madness::Function< T, NDIM >::vmulXX().
◆ get_pmap()
|
inline |
Returns a shared pointer to the process map.
References madness::Function< T, NDIM >::impl, PROFILE_MEMBER_FUNC, and madness::Function< T, NDIM >::verify().
Referenced by madness::Function< T, NDIM >::gaxpy_oop(), and test_replicate().
◆ if() [1/12]
| madness::Function< T, NDIM >::if | ( | g. | is_on_demand() | ) | -> inner_on_demand(g) |
◆ if() [2/12]
|
inline |
◆ if() [3/12]
| madness::Function< T, NDIM >::if | ( | not g. | is_initialized() | ) |
◆ if() [4/12]
| madness::Function< T, NDIM >::if | ( | not this-> | is_initialized() | ) |
◆ if() [5/12]
|
inline |
◆ if() [6/12]
|
inline |
◆ if() [7/12]
| madness::Function< T, NDIM >::if | ( | this-> | is_on_demand() | ) |
◆ if() [8/12]
| madness::Function< T, NDIM >::if | ( | VERIFY_TREE | ) |
◆ if() [9/12]
| madness::Function< T, NDIM >::if | ( | VERIFY_TREE | ) |
◆ if() [10/12]
| madness::Function< T, NDIM >::if | ( | VERIFY_TREE | ) |
◆ if() [11/12]
| madness::Function< T, NDIM >::if | ( | VERIFY_TREE | ) |
◆ if() [12/12]
| madness::Function< T, NDIM >::if | ( | VERIFY_TREE | ) |
◆ impl_initialized()
|
inline |
References madness::Function< T, NDIM >::impl.
◆ inner_adaptive()
|
inline |
Return the inner product with external function ... requires communication. If you are going to be doing a bunch of inner_ext calls, set keep_redundant to true and then manually undo_redundant when you are finished.
- Parameters
-
[in] f Reference to FunctionFunctorInterface. This is the externally provided function [in] leaf_refine boolean switch to turn on/off refinement past leaf nodes
- Returns
- Returns the inner product
References madness::f, madness::Function< T, NDIM >::impl, madness::Function< T, NDIM >::local, PROFILE_MEMBER_FUNC, madness::Function< T, NDIM >::reconstruct(), and T().
◆ inner_ext()
|
inline |
Return the inner product with external function ... requires communication. If you are going to be doing a bunch of inner_ext calls, set keep_redundant to true and then manually undo_redundant when you are finished.
- Parameters
-
[in] f Reference to FunctionFunctorInterface. This is the externally provided function [in] leaf_refine boolean switch to turn on/off refinement past leaf nodes [in] keep_redundant boolean switch to turn on/off undo_redundant
- Returns
- Returns the inner product
References madness::Function< T, NDIM >::change_tree_state(), madness::f, madness::Function< T, NDIM >::impl, madness::Function< T, NDIM >::local, PROFILE_MEMBER_FUNC, madness::reconstructed, madness::redundant, and T().
Referenced by main().
◆ inner_ext_local()
|
inline |
Return the local part of inner product with external function ... no communication. If you are going to be doing a bunch of inner_ext calls, set keep_redundant to true and then manually undo_redundant when you are finished.
- Parameters
-
[in] f Pointer to function of type T that take coordT arguments. This is the externally provided function [in] leaf_refine boolean switch to turn on/off refinement past leaf nodes [in] keep_redundant boolean switch to turn on/off undo_redundant
- Returns
- Returns local part of the inner product, i.e. over the domain of all function nodes on this compute node.
References madness::Function< T, NDIM >::change_tree_state(), madness::f, madness::Function< T, NDIM >::impl, madness::Function< T, NDIM >::local, PROFILE_MEMBER_FUNC, madness::reconstructed, madness::redundant, and T().
◆ is_compressed()
|
inline |
Returns true if compressed, false otherwise. No communication.
If the function is not initialized, returns false.
References madness::Function< T, NDIM >::impl, and PROFILE_MEMBER_FUNC.
Referenced by madness::Function< T, NDIM >::gaxpy(), madness::Function< T, NDIM >::gaxpy_oop(), madness::operator+(), madness::operator-(), and test_add().
◆ is_initialized()
|
inline |
Returns true if the function is initialized.
References madness::Function< T, NDIM >::impl.
Referenced by madness::change_tree_state(), madness::CCPair::cloud_store(), madness::Localizer::compute_localization_matrix(), madness::HartreeFock< T, NDIM >::get_coulomb_potential(), madness::MP2::guess_mp1_3(), madness::CCPair::hash(), data< T, NDIM >::is_initialized(), madness::CCPair::load_pair(), madness::ElectronPair::load_pair(), madness::BSHApply< T, NDIM >::make_bra(), madness::TDHF::make_perturbed_fock_matrix(), madness::Function< T, NDIM >::multi_to_multi_op_values(), madness::Function< T, NDIM >::multiop_values(), madness::NemoBase::need_recompute_factors_and_potentials(), madness::CCPairFunction< T, NDIM >::op_pure_to_pure(), madness::Localizer::print_info(), madness::CCPairFunction< T, NDIM >::project_out(), madness::ElectronPair::serialize(), madness::CCPair::serialize(), SVPESolver::solve(), and madness::CC2::update_constant_part_cispd().
◆ is_nonstandard()
|
inline |
Returns true if nonstandard-compressed, false otherwise. No communication.
If the function is not initialized, returns false.
References madness::Function< T, NDIM >::impl, and PROFILE_MEMBER_FUNC.
◆ is_on_demand()
|
inline |
Referenced by madness::Function< T, NDIM >::fill_cuspy_tree(), madness::Function< T, NDIM >::fill_cuspy_tree(), madness::Function< T, NDIM >::fill_nuclear_cuspy_tree(), madness::Function< T, NDIM >::fill_nuclear_cuspy_tree(), madness::Function< T, NDIM >::fill_tree(), madness::Function< T, NDIM >::fill_tree(), madness::Function< T, NDIM >::fill_tree(), madness::operator*(), and madness::Function< T, NDIM >::TENSOR_RESULT_TYPE().
◆ is_reconstructed()
|
inline |
Returns true if reconstructed, false otherwise. No communication.
If the function is not initialized, returns false.
References madness::Function< T, NDIM >::impl, and PROFILE_MEMBER_FUNC.
Referenced by madness::Function< T, NDIM >::abs(), madness::Function< T, NDIM >::abs_square(), madness::binary_op(), madness::Function< T, NDIM >::depthpt(), madness::Function< T, NDIM >::dirac_convolution(), madness::Function< T, NDIM >::err(), madness::Function< T, NDIM >::errsq_local(), madness::Function< T, NDIM >::eval(), madness::Function< T, NDIM >::eval_local_only(), madness::Function< T, NDIM >::evaldepthpt(), madness::Function< T, NDIM >::evalR(), madness::Function< T, NDIM >::gaxpy(), madness::Function< T, NDIM >::gaxpy_ext(), madness::gaxpy_oop_reconstructed(), madness::mul_sparse(), madness::Function< T, NDIM >::norm_tree(), madness::Function< T, NDIM >::operator()(), madness::operator*(), madness::Function< T, NDIM >::refine_general(), and madness::Function< T, NDIM >::square().
◆ k()
|
inline |
Returns the number of multiwavelets (k). No communication.
References madness::Function< T, NDIM >::impl, PROFILE_MEMBER_FUNC, and madness::Function< T, NDIM >::verify().
Referenced by madness::Function< T, NDIM >::dirac_convolution(), madness::Function< T, NDIM >::do_hartree_product(), dostuff(), madness::hartree_product(), madness::hartree_product(), madness::Function< T, NDIM >::load(), load_function(), main(), and madness::Function< T, NDIM >::store().
◆ load()
|
inline |
Replaces this function with one loaded from an archive using the default processor map.
Archive can be sequential or parallel.
The & operator for serializing will only work with parallel archives.
References madness::Function< T, NDIM >::impl, madness::Function< T, NDIM >::k(), MADNESS_ASSERT, NDIM, PROFILE_MEMBER_FUNC, and madness::Function< T, NDIM >::world().
◆ MADNESS_ASSERT() [1/3]
| madness::Function< T, NDIM >::MADNESS_ASSERT | ( | func | ) |
◆ MADNESS_ASSERT() [2/3]
| madness::Function< T, NDIM >::MADNESS_ASSERT | ( | g. | is_compressed() | ) |
◆ MADNESS_ASSERT() [3/3]
| madness::Function< T, NDIM >::MADNESS_ASSERT | ( | is_compressed() | ) |
◆ make_nonstandard()
|
inline |
Compresses the function retaining scaling function coeffs. Possible non-blocking comm.
By default fence=true meaning that this operation completes before returning, otherwise if fence=false it returns without fencing and the user must invoke world.gop.fence() to assure global completion before using the function for other purposes.
Noop if already compressed or if not initialized.
References madness::Function< T, NDIM >::change_tree_state(), madness::Function< T, NDIM >::fence(), madness::nonstandard, and madness::nonstandard_with_leaves.
Referenced by madness::apply(), and madness::hartree_product().
◆ make_redundant() [1/2]
|
inline |
Converts the function to redundant form, i.e. sum coefficients on all levels.
By default fence=true meaning that this operation completes before returning, otherwise if fence=false it returns without fencing and the user must invoke world.gop.fence() to assure global completion before using the function for other purposes.
Must be already compressed.
References madness::Function< T, NDIM >::change_tree_state(), madness::Function< T, NDIM >::fence(), and madness::redundant.
◆ make_redundant() [2/2]
| func madness::Function< T, NDIM >::make_redundant | ( | true | ) |
◆ map_and_mirror()
|
inline |
This is replaced with mirror(map(f)) ... private.
first map then mirror! mirror is similar to mapdim, but maps from x to -x, y to -y, and so on Example: mirror a 3d function on the xy plane: mirror={1,1,-1} Example: c4 rotation of a 3d function around the z axis: x->y, y->-x, z->z: map(1,0,2); mirror(-1,1,1)
- Parameters
-
[in] map array holding dimensions [in] mirror array of -1 and 1, corresponding to mirror or not
References madness::f, madness::Function< T, NDIM >::fence(), madness::Function< T, NDIM >::impl, MADNESS_ASSERT, madness::Function< T, NDIM >::mirror(), NDIM, PROFILE_MEMBER_FUNC, and VERIFY_TREE.
Referenced by madness::map_and_mirror().
◆ mapdim()
|
inline |
This is replaced with mapdim(f) ... private.
References madness::f, madness::Function< T, NDIM >::fence(), madness::Function< T, NDIM >::impl, MADNESS_ASSERT, NDIM, PROFILE_MEMBER_FUNC, and VERIFY_TREE.
Referenced by madness::mapdim(), and madness::symmetrize().
◆ max_depth()
|
inline |
Returns the maximum depth of the function tree ... collective global sum.
References madness::Function< T, NDIM >::impl, and PROFILE_MEMBER_FUNC.
Referenced by testNavierStokes().
◆ max_local_depth()
|
inline |
Returns the maximum local depth of the function tree ... no communications.
References madness::Function< T, NDIM >::impl, and PROFILE_MEMBER_FUNC.
◆ max_nodes()
|
inline |
Returns the max number of nodes on a processor.
References madness::Function< T, NDIM >::impl, and PROFILE_MEMBER_FUNC.
Referenced by test_gaussian_num_coeffs().
◆ min_nodes()
|
inline |
Returns the min number of nodes on a processor.
References madness::Function< T, NDIM >::impl, and PROFILE_MEMBER_FUNC.
◆ mirror()
|
inline |
This is replaced with mirror(f) ... private.
similar to mapdim, but maps from x to -x, y to -y, and so on Example: mirror a 3d function on the xy plane: mirror={1,1,-1}
- Parameters
-
[in] mirror array of -1 and 1, corresponding to mirror or not
References madness::f, madness::Function< T, NDIM >::fence(), madness::Function< T, NDIM >::impl, MADNESS_ASSERT, NDIM, PROFILE_MEMBER_FUNC, and VERIFY_TREE.
Referenced by madness::Function< T, NDIM >::map_and_mirror(), and madness::mirror().
◆ mul_on_demand()
|
inline |
Same as operator* but with optional fence and no automatic reconstruction.
f or g are on-demand functions
References madness::f, madness::Function< T, NDIM >::fence(), madness::Function< T, NDIM >::g(), madness::Function< T, NDIM >::impl, madness::FunctionImpl< T, NDIM >::is_on_demand(), and MADNESS_EXCEPTION.
◆ multi_to_multi_op_values()
|
inline |
apply op on the input vector yielding an output vector of functions
(*this) is just a dummy Function to be able to call internal methods in FuncImpl
- Parameters
-
[in] op the operator working on vin [in] vin vector of input Functions [out] vout vector of output Functions vout = op(vin)
References madness::Function< T, NDIM >::fence(), madness::Function< T, NDIM >::impl, madness::Function< T, NDIM >::is_initialized(), op(), VERIFY_TREE, and madness::Function< T, NDIM >::verify_tree().
Referenced by madness::multi_to_multi_op_values().
◆ multiop_values()
|
inline |
This is replaced with op(vector of functions) ... private.
References madness::WorldGopInterface::fence(), madness::World::gop, madness::Function< T, NDIM >::impl, madness::Function< T, NDIM >::is_initialized(), op(), v, VERIFY_TREE, madness::Function< T, NDIM >::verify_tree(), and madness::Function< T, NDIM >::world().
Referenced by madness::multiop_values().
◆ norm2()
|
inline |
Returns the 2-norm of the function ... global sum ... works in either basis.
See comments for err() w.r.t. applying to many functions.
References madness::Function< T, NDIM >::impl, madness::Function< T, NDIM >::local, PROFILE_MEMBER_FUNC, madness::Function< T, NDIM >::verify(), VERIFY_TREE, and madness::Function< T, NDIM >::verify_tree().
Referenced by madness::XCOperator< T, NDIM >::XCOperator(), GygiPot::cavitation_energy(), check(), check_operator_multiplications_3d(), madness::Znemo::compute_current_density(), compute_energy(), compute_energy(), converge(), converge(), converge2s(), GygiPot::dfree_drho(), doit(), GygiPot::ESP(), sgl_guess::get_wf(), madness::Znemo::hcore_guess(), madness::Function< T, NDIM >::if(), madness::MP2::increment(), iterate(), iterate(), iterate(), iterate(), iterate(), iterate_excite(), iterate_excite(), iterate_ground(), iterate_ground(), madness::CC2::iterate_pair(), main(), madness::EigSolver< T, NDIM >::multi_solve(), MiniDFT::orthogonalize(), orthogonalize(), SurfaceMoleculeInteraction::perturbed_molecular_pot(), Calculation::project_potential_basis(), run(), madness::OEP::selftest(), simple_example(), SVPESolver::solve(), madness::EigSolver< T, NDIM >::solve(), madness::MP2::solve_residual_equations(), test(), test_adaptive_tree(), test_add(), test_combined_operators(), madness::Znemo::test_compute_current_density(), test_converged_function(), test_convolution(), test_coulomb(), test_exchange(), test_hf_be(), test_integration(), test_Kcommutator(), test_kinetic(), madness::Znemo::test_landau_wave_function(), test_lowrank_function(), madness::Diamagnetic_potential_factor::test_lz_commutator(), test_op(), test_opdir(), test_orthogonalization(), test_recursive_application(), test_rot(), test_U_el(), test_vector_composite(), and testNavierStokes().
◆ norm2sq_local()
|
inline |
Returns the square of the norm of the local function ... no communication.
Works in either basis
References madness::Function< T, NDIM >::impl, PROFILE_MEMBER_FUNC, and madness::Function< T, NDIM >::verify().
◆ norm_tree()
|
inline |
Initializes information about the function norm at all length scales.
References madness::Function< T, NDIM >::fence(), madness::Function< T, NDIM >::impl, madness::Function< T, NDIM >::is_reconstructed(), madness::Function< T, NDIM >::norm_tree(), PROFILE_MEMBER_FUNC, madness::Function< T, NDIM >::reconstruct(), madness::Function< T, NDIM >::verify(), VERIFY_TREE, and madness::Function< T, NDIM >::verify_tree().
Referenced by madness::Function< T, NDIM >::norm_tree().
◆ operator()() [1/2]
|
inline |
Evaluates the function at a point in user coordinates. Collective operation.
Throws if function is not initialized.
This function calls eval, blocks until the result is available and then broadcasts the result to everyone. Therefore, if you are evaluating many points in parallel it is vastly less efficient than calling eval directly, saving the futures, and then forcing all of the results.
References madness::Function< T, NDIM >::eval(), madness::Function< T, NDIM >::impl, madness::Function< T, NDIM >::is_reconstructed(), PROFILE_MEMBER_FUNC, madness::Function< T, NDIM >::reconstruct(), T(), and madness::Function< T, NDIM >::verify().
◆ operator()() [2/2]
|
inline |
Evaluates the function at a point in user coordinates. Collective operation.
See "operator()(const coordT& xuser)" for more info
References NDIM.
◆ operator*=()
|
inline |
Inplace scaling by a constant.
Using operator notation forces a global fence after every operation
References PROFILE_MEMBER_FUNC, q(), and madness::Function< T, NDIM >::scale().
◆ operator+=()
|
inline |
Inplace addition of functions in the wavelet basis.
Using operator notation forces a global fence after every operation. Functions don't need to be compressed, it's the caller's responsibility to choose an appropriate state with performance, usually compressed for 3d, reconstructed for 6d)
References madness::Function< T, NDIM >::compress(), madness::Function< T, NDIM >::gaxpy(), madness::Function< T, NDIM >::get_impl(), madness::Function< T, NDIM >::impl, MADNESS_ASSERT, NDIM, PROFILE_MEMBER_FUNC, Q(), madness::Function< T, NDIM >::reconstruct(), madness::Function< T, NDIM >::reconstruct(), T(), VERIFY_TREE, and madness::Function< T, NDIM >::verify_tree().
◆ operator-=()
|
inline |
Inplace subtraction of functions in the wavelet basis.
Using operator notation forces a global fence after every operation
References madness::Function< T, NDIM >::compress(), madness::Function< T, NDIM >::gaxpy(), madness::Function< T, NDIM >::get_impl(), madness::Function< T, NDIM >::impl, MADNESS_ASSERT, NDIM, PROFILE_MEMBER_FUNC, Q(), madness::Function< T, NDIM >::reconstruct(), madness::Function< T, NDIM >::reconstruct(), T(), VERIFY_TREE, and madness::Function< T, NDIM >::verify_tree().
◆ operator=()
|
inline |
Assignment is shallow. No communication, works in either basis.
References madness::f, madness::Function< T, NDIM >::impl, and PROFILE_MEMBER_FUNC.
◆ print_info()
|
inline |
Print a summary of the load balancing info.
This is serial and VERY expensive
References madness::Function< T, NDIM >::impl, and PROFILE_MEMBER_FUNC.
◆ print_size()
|
inline |
print some info about this
References madness::Function< T, NDIM >::impl, madness::name(), and madness::print().
Referenced by madness::apply(), madness::Zcis::compute_potentials(), madness::MP2::guess_mp1_3(), madness::MP2::increment(), madness::CCPair::info(), madness::Zcis::iterate(), iterate(), madness::CC2::iterate_pair(), load_function(), main(), madness::Zcis::make_guess(), madness::MP2::make_KffKphi0(), madness::MP2::make_Uphi0(), madness::MP2::multiply_with_0th_order_Hamiltonian(), save_function(), madness::MP2::solve_residual_equations(), test_adaptive_tree(), test_compress(), test_convolution(), test_exchange(), test_Kcommutator(), test_multiply(), test_spherical_box(), and test_truncation().
◆ print_tree()
|
inline |
Process 0 prints a summary of all nodes in the tree (collective)
References madness::Function< T, NDIM >::impl, and PROFILE_MEMBER_FUNC.
◆ print_tree_graphviz()
|
inline |
Process 0 prints a graphviz-formatted output of all nodes in the tree (collective)
References madness::Function< T, NDIM >::impl, and PROFILE_MEMBER_FUNC.
◆ print_tree_json()
|
inline |
same as print_tree() but produces JSON-formatted string
- Warning
- enclose the result in braces to make it a valid JSON object
References madness::Function< T, NDIM >::impl, and PROFILE_MEMBER_FUNC.
◆ project_out()
|
inline |
project this on the low-dim function g: h(x) = <f(x,y) | g(y)>
- Parameters
-
[in] g low-dim function [in] dim over which dimensions to be integrated: 0..LDIM-1 or LDIM..NDIM-1
- Returns
- new function of dimension NDIM-LDIM
References madness::Function< T, NDIM >::change_tree_state(), madness::WorldGopInterface::fence(), madness::Function< T, NDIM >::g(), madness::Function< T, NDIM >::get_impl(), madness::World::gop, madness::FunctionFactory< T, NDIM >::k(), madness::Function< T, NDIM >::LDIM, MADNESS_CHECK_THROW, MADNESS_EXCEPTION, NDIM, R, madness::reconstructed, madness::redundant, T(), TENSOR_RESULT_TYPE, madness::FunctionFactory< T, NDIM >::thresh(), madness::Function< T, NDIM >::verify(), and madness::Function< T, NDIM >::world().
Referenced by madness::MP2::guess_mp1_3(), madness::CCPairFunction< T, NDIM >::project_out(), and test_partial_inner().
◆ reconstruct() [1/2]
| this madness::Function< T, NDIM >::reconstruct | ( | ) |
Referenced by madness::Function< T, NDIM >::abs(), madness::Function< T, NDIM >::abs_square(), madness::Function< T, NDIM >::broaden(), madness::Function< T, NDIM >::depthpt(), madness::Function< T, NDIM >::dirac_convolution(), madness::Function< T, NDIM >::err(), madness::Function< T, NDIM >::eval_cube(), madness::Function< T, NDIM >::inner_adaptive(), madness::Function< T, NDIM >::norm_tree(), madness::Function< T, NDIM >::operator()(), madness::Function< T, NDIM >::operator+=(), madness::Function< T, NDIM >::operator-=(), madness::Function< T, NDIM >::refine_general(), madness::Function< T, NDIM >::square(), and madness::Function< T, NDIM >::unaryop().
◆ reconstruct() [2/2]
|
inline |
Reconstructs the function, transforming into scaling function basis. Possible non-blocking comm.
By default fence=true meaning that this operation completes before returning, otherwise if fence=false it returns without fencing and the user must invoke world.gop.fence() to assure global completion before using the function for other purposes.
Noop if already reconstructed or if not initialized.
Since reconstruction/compression do not discard information we define them as const ... "logical constness" not "bitwise constness".
References madness::Function< T, NDIM >::change_tree_state(), madness::Function< T, NDIM >::fence(), and madness::reconstructed.
Referenced by APPLY(), APPLY(), madness::APPLY(), madness::SCF::APPLY(), madness::apply(), madness::apply_1d_realspace_push(), apply_potential(), madness::binary_op(), Calculation::calc_optimal_coeffs(), madness::SCF::do_plots(), dostuff(), madness::Function< T, NDIM >::gaxpy_ext(), madness::SCF::initial_guess(), main(), madness::smooth< T, NDIM >::make_density_mask(), madness::SCF::make_lda_potential(), madness::smooth< T, NDIM >::make_mask(), madness::PotentialManager::make_nuclear_potential(), Calculation::make_reference(), Calculation::make_Upsi(), madness::operator*(), madness::operator+(), madness::Function< T, NDIM >::operator+=(), madness::operator-(), madness::Function< T, NDIM >::operator-=(), madness::XCOperator< T, NDIM >::prep_xc_args(), madness::project(), propagate(), run(), solve(), test_add(), test_coulomb(), test_he_potential(), test_hf_be(), test_hf_he(), test_periodic(), test_periodic1(), test_periodic2(), test_periodic_bsh(), test_xc2(), testbsh(), testPeriodicCoulomb3d(), madness::unary_op_coeffs(), and madness::CCConvolutionOperator< T, NDIM >::update_elements().
◆ reduce_rank()
|
inline |
reduce the rank of the coefficient tensors
References madness::Function< T, NDIM >::fence(), madness::Function< T, NDIM >::impl, madness::Function< T, NDIM >::thresh(), and madness::Function< T, NDIM >::verify().
Referenced by apply_U_ncf(), madness::MP2::guess_mp1_3(), madness::CC2::iterate_pair(), madness::MP2::make_KffKphi0(), madness::MP2::multiply_with_0th_order_Hamiltonian(), and test_multiply().
◆ refine()
|
inline |
Inplace autorefines the function using same test as for squaring.
return this for chaining
References madness::Function< T, NDIM >::fence(), and madness::Function< T, NDIM >::refine_general().
Referenced by dostuff(), madness::Nemo::gradient(), madness::Nemo::make_ddensity(), madness::Nemo::make_laplacian_density(), and madness::smooth< T, NDIM >::smooth_density_from_orbitals().
◆ refine_general()
|
inline |
Inplace autorefines the function. Optional fence. Possible non-blocking comm.
References madness::Function< T, NDIM >::fence(), madness::Function< T, NDIM >::impl, madness::Function< T, NDIM >::is_reconstructed(), op(), PROFILE_MEMBER_FUNC, madness::Function< T, NDIM >::reconstruct(), and madness::Function< T, NDIM >::verify().
Referenced by madness::Function< T, NDIM >::refine().
◆ replicate()
|
inline |
replicate this function, generating a unique pmap
References madness::Function< T, NDIM >::fence(), madness::Function< T, NDIM >::impl, and madness::Function< T, NDIM >::verify().
Referenced by test_replicate().
◆ replicate_low_dim_functions()
| func madness::Function< T, NDIM >::replicate_low_dim_functions | ( | true | ) |
◆ scale()
|
inline |
Inplace, scale the function by a constant. No communication except for optional fence.
Works in either basis. Returns reference to this for chaining.
References madness::Function< T, NDIM >::fence(), madness::Function< T, NDIM >::impl, PROFILE_MEMBER_FUNC, q(), madness::Function< T, NDIM >::verify(), VERIFY_TREE, and madness::Function< T, NDIM >::verify_tree().
Referenced by DirichletCondIntOp::action(), apply_U_mix(), WSTFunctional::apply_xc(), madness::DFT< T, NDIM >::calculate_tot_xc_energy(), madness::Coulomb< T, NDIM >::compute_density(), madness::Znemo::compute_nemo_density(), madness::Coulomb< T, NDIM >::compute_potential(), madness::Zcis::compute_potentials(), madness::Diamagnetic_potential_factor::compute_R_times_T_commutator_scalar_term_numerically(), converge(), converge(), converge2s(), madness::PotentialManager::core_projection(), madness::SCF::do_plots(), MiniDFT::doit(), doit(), madness::Nemo::get_coulomb_potential(), sgl_guess::get_wf(), madness::Nemo::gradient(), madness::MP2::increment(), madness::SCF::initial_guess(), madness::Zcis::iterate(), iterate(), iterate(), iterate(), iterate(), iterate(), iterate_excite(), iterate_excite(), iterate_ground(), iterate_ground(), iterate_xy(), iterate_xy(), main(), make_density(), DF::make_fermi_potential(), madness::Zcis::make_guess(), SurfaceMoleculeInteraction::make_surfcharge(), madness::XCFunctionalLDA< T, NDIM >::op_r(), madness::Function< T, NDIM >::operator*=(), MiniDFT::orthogonalize(), orthogonalize(), run(), madness::EigSolver< T, NDIM >::solve(), madness::SCF::solve(), madness::MP2::solve_coupled_equations(), madness::MP2::solve_residual_equations(), squaremod(), test_adaptive_tree(), test_add(), madness::Znemo::test_compute_current_density(), test_he_potential(), test_hf_be(), test_Kcommutator(), test_kinetic(), test_math(), test_modified(), and test_recursive_application().
◆ set_autorefine()
|
inline |
Sets the value of the autorefine flag. Optional global fence.
A fence is required to ensure consistent global state.
References madness::Function< T, NDIM >::fence(), madness::Function< T, NDIM >::impl, PROFILE_MEMBER_FUNC, and madness::Function< T, NDIM >::verify().
◆ set_functor()
|
inline |
Replace the current functor with the provided new one.
presumably the new functor will be a CompositeFunctor, which will change the behavior of the function: multiply the functor with the function
References madness::print().
◆ set_impl() [1/2]
|
inline |
Replace current FunctionImpl with a new one using the same parameters & map as f.
If zero is true the function is initialized to zero, otherwise it is empty
References madness::f, madness::WorldGopInterface::fence(), madness::World::gop, madness::Function< T, NDIM >::impl, and madness::Function< T, NDIM >::world().
◆ set_impl() [2/2]
|
inline |
Replace current FunctionImpl with provided new one.
References madness::Function< T, NDIM >::impl, and PROFILE_MEMBER_FUNC.
Referenced by madness::apply_1d_realspace_push(), madness::apply_only(), madness::binary_op(), madness::convert(), madness::copy(), madness::gaxpy_oop_reconstructed(), main(), madness::mul(), madness::mul_sparse(), madness::multi_to_multi_op_values(), madness::multiop_values(), madness::multiply(), and madness::unary_op().
◆ set_thresh()
|
inline |
Sets the value of the truncation threshold. Optional global fence.
A fence is required to ensure consistent global state.
References madness::Function< T, NDIM >::fence(), madness::Function< T, NDIM >::impl, PROFILE_MEMBER_FUNC, and madness::Function< T, NDIM >::verify().
Referenced by madness::NemoBase::construct_nuclear_correlation_factor(), madness::MP2::guess_mp1_3(), madness::NuclearCorrelationFactor::initialize(), madness::CCPair::load_pair(), madness::ElectronPair::load_pair(), madness::PotentialManager::make_nuclear_potential(), and madness::MP2::make_Uphi0().
◆ size()
|
inline |
Returns the number of coefficients in the function ... collective global sum.
References madness::Function< T, NDIM >::impl, and PROFILE_MEMBER_FUNC.
Referenced by madness::hartree_product(), main(), run(), solve(), trotter(), trotter(), trotter(), and madness::NonlinearSolverND< NDIM >::update().
◆ square()
|
inline |
Inplace squaring of function ... global comm only if not reconstructed.
Returns *this for chaining.
References madness::Function< T, NDIM >::fence(), madness::Function< T, NDIM >::impl, madness::Function< T, NDIM >::is_reconstructed(), PROFILE_MEMBER_FUNC, madness::Function< T, NDIM >::reconstruct(), VERIFY_TREE, and madness::Function< T, NDIM >::verify_tree().
Referenced by dnuclear_anchor_test(), madness::TDHF::make_bra(), nuclear_anchor_test(), and madness::square().
◆ standard()
|
inline |
Converts the function standard compressed form. Possible non-blocking comm.
By default fence=true meaning that this operation completes before returning, otherwise if fence=false it returns without fencing and the user must invoke world.gop.fence() to assure global completion before using the function for other purposes.
Must be already compressed.
References madness::Function< T, NDIM >::change_tree_state(), madness::compressed, and madness::Function< T, NDIM >::fence().
Referenced by madness::apply(), and madness::hartree_product().
◆ store()
|
inline |
Stores the function to an archive.
Archive can be sequential or parallel.
The & operator for serializing will only work with parallel archives.
References madness::Function< T, NDIM >::impl, madness::Function< T, NDIM >::k(), NDIM, PROFILE_MEMBER_FUNC, and madness::Function< T, NDIM >::verify().
◆ sum() [1/2]
◆ sum() [2/2]
◆ sum_down()
|
inline |
Sums scaling coeffs down tree restoring state with coeffs only at leaves. Optional fence. Possible non-blocking comm.
References madness::Function< T, NDIM >::fence(), madness::Function< T, NDIM >::impl, MADNESS_CHECK_THROW, PROFILE_MEMBER_FUNC, madness::reconstructed, madness::redundant_after_merge, madness::Function< T, NDIM >::sum_down(), madness::Function< T, NDIM >::verify(), VERIFY_TREE, and madness::Function< T, NDIM >::verify_tree().
Referenced by APPLY(), APPLY(), madness::APPLY(), madness::SCF::APPLY(), madness::Function< T, NDIM >::sum_down(), test_apply_push_1d(), and test_qm().
◆ TENSOR_RESULT_TYPE() [1/5]
| madness::Function< T, NDIM >::TENSOR_RESULT_TYPE | ( | T | , |
| R | |||
| ) | const |
Returns the inner product.
Not efficient for computing multiple inner products
- Parameters
-
[in] g Function, optionally on-demand
References PROFILE_MEMBER_FUNC.
◆ TENSOR_RESULT_TYPE() [2/5]
| madness::Function< T, NDIM >::TENSOR_RESULT_TYPE | ( | T | , |
| R | |||
| ) | const |
Returns local part of inner product ... throws if both not compressed.
◆ TENSOR_RESULT_TYPE() [3/5]
| madness::Function< T, NDIM >::TENSOR_RESULT_TYPE | ( | T | , |
| R | |||
| ) | const |
Returns the inner product for one on-demand function.
It does work, but it might not give you the precision you expect. The assumption is that the function g returns proper sum coefficients on the MRA tree of this. This might not be the case if g is constructed with an implicit multiplication, e.g. result = <this|g>, with g = 1/r12 | gg>
- Parameters
-
[in] g on-demand function
References madness::Function< T, NDIM >::g(), madness::Function< T, NDIM >::is_on_demand(), and MADNESS_ASSERT.
◆ TENSOR_RESULT_TYPE() [4/5]
◆ TENSOR_RESULT_TYPE() [5/5]
◆ thresh()
|
inline |
Returns value of truncation threshold. No communication.
References madness::Function< T, NDIM >::impl, and PROFILE_MEMBER_FUNC.
Referenced by MiniDFT::doit(), doit(), dostuff(), madness::exchange_anchor_test(), exchange_anchor_test(), madness::NuclearCorrelationFactor::function(), madness::MP2::increment(), madness::NuclearCorrelationFactor::initialize(), madness::NuclearCorrelationFactor::inverse(), madness::DFT< T, NDIM >::iterateOutput(), load_function(), main(), madness::PotentialManager::make_nuclear_potential(), Calculation::make_reference(), Calculation::make_Upsi(), madness::NemoBase::need_recompute_factors_and_potentials(), madness::DNuclear< T, NDIM >::operator()(), madness::Function< T, NDIM >::reduce_rank(), madness::NuclearCorrelationFactor::square(), madness::NuclearCorrelationFactor::square_times_V_derivative(), test(), and test_coulomb().
◆ trace()
|
inline |
Returns global value of int(f(x),x) ... global comm required.
References madness::Function< T, NDIM >::impl, PROFILE_MEMBER_FUNC, sum, and T().
Referenced by madness::TDHF::analyze(), madness::DFT< T, NDIM >::calculate_tot_xc_energy(), madness::guessfactory::compute_centroid(), madness::OEP::compute_delta_rho(), madness::XCOperator< T, NDIM >::compute_xc_energy(), MiniDFT::doit(), madness::SCF::initial_guess(), madness::Zcis::iterate(), main(), make_dft_energy(), madness::SCF::make_dft_energy(), DF::make_fermi_potential(), moments(), SVPESolver::solve(), test_apply_push_1d(), test_gaussian_num_coeffs(), test_he_potential(), test_hf_be(), test_hydro(), test_nuclear_potential(), test_opdir(), and testgradG().
◆ trace_local()
|
inline |
Returns local contribution to int(f(x),x) ... no communication.
In the wavelet basis this is just the coefficient of the first scaling function which is a constant. In the scaling function basis we must add up contributions from each box.
References madness::Function< T, NDIM >::impl, PROFILE_MEMBER_FUNC, VERIFY_TREE, and madness::Function< T, NDIM >::verify_tree().
◆ tree_size()
|
inline |
Returns the number of nodes in the function tree ... collective global sum.
References madness::Function< T, NDIM >::impl, and PROFILE_MEMBER_FUNC.
◆ truncate()
|
inline |
Truncate the function with optional fence. Compresses with fence if not compressed.
If the truncation threshold is less than or equal to zero the default value specified when the function was created is used. If the function is not initialized, it just returns.
Returns this for chaining.
- Parameters
-
[in] tol Tolerance for truncating the coefficients. Default 0.0 means use the implementation's member value threshinstead.[in] fence Do fence
References madness::Function< T, NDIM >::fence(), madness::Function< T, NDIM >::impl, PROFILE_MEMBER_FUNC, madness::Function< T, NDIM >::verify(), VERIFY_TREE, and madness::Function< T, NDIM >::verify_tree().
Referenced by SVPESolver::SVPESolver(), DirichletCondIntOp::action(), RealFuncLinearOp::action(), madness::MP2::apply_exchange(), apply_potential(), madness::SCF::apply_potential(), madness::NuclearCorrelationFactor::apply_U(), madness::PseudoNuclearCorrelationFactor::apply_U(), apply_U_mix(), apply_U_ncf(), WSTFunctional::apply_xc(), madness::XCOperator< T, NDIM >::apply_xc_kernel(), Calculation::calc_optimal_coeffs(), madness::HartreeFock< T, NDIM >::calculate_coulomb_energy(), chin_chen(), chin_chen(), madness::Coulomb< T, NDIM >::compute_density(), madness::Znemo::compute_density(), compute_energy(), madness::Zcis::compute_potentials(), madness::Diamagnetic_potential_factor::compute_R_times_T_commutator_scalar_term_numerically(), madness::EigSolver< T, NDIM >::compute_rho(), madness::Znemo::compute_spin_density(), madness::Diamagnetic_potential_factor::compute_U2(), converge(), converge(), converge2s(), madness::F12Potentials::convolve_with_fg(), cplxfunc1(), cplxfunc2(), madness::SCF::do_plots(), doit(), madness::MP2::guess_mp1_3(), madness::MP2::increment(), madness::SCF::initial_guess(), madness::NuclearCorrelationFactor::initialize(), madness::Zcis::iterate(), iterate(), iterate(), iterate(), DF::iterate(), iterate(), iterate(), iterate(), iterate_excite(), iterate_excite(), iterate_ground(), iterate_ground(), madness::CC2::iterate_pair(), iterate_xy(), iterate_xy(), madness::MP2::J(), madness::MP2::K(), main(), madness::SCF::make_density(), make_density(), madness::MP2::make_fKphi0(), madness::Zcis::make_guess(), madness::MP2::make_KffKphi0(), madness::PotentialManager::make_nuclear_potential(), Calculation::make_reference(), Calculation::make_Upsi(), madness::MP2::multiply_with_0th_order_Hamiltonian(), madness::HartreeFockExchangeOp< T, NDIM >::op_o(), madness::CCPairFunction< T, NDIM >::op_pure_to_pure(), madness::CCConvolutionOperator< T, NDIM >::operator()(), madness::StrongOrthogonalityProjector< T, NDIM >::operator()(), Calculation::project_potential_basis(), propagate(), realfunc1(), realfunc2(), run(), run(), SVPESolver::solve(), madness::EigSolver< T, NDIM >::solve(), madness::SCF::solve(), madness::MP2::solve_coupled_equations(), DF::solve_occupied(), madness::MP2::solve_residual_equations(), test_he_potential(), test_hf_he(), test_hydro(), test_modified(), test_multiply(), test_opdir(), test_qm(), testbsh(), testPeriodicCoulomb3d(), trotter(), trotter(), trotter(), madness::NonlinearSolverND< NDIM >::update(), and madness::CCConvolutionOperator< T, NDIM >::update_elements().
◆ unary_op_coeffs()
|
inline |
This is replaced with left*right ... private.
References madness::Function< T, NDIM >::fence(), madness::Function< T, NDIM >::func, madness::Function< T, NDIM >::impl, MADNESS_ASSERT, op(), PROFILE_MEMBER_FUNC, and VERIFY_TREE.
Referenced by madness::unary_op_coeffs().
◆ unaryop() [1/2]
|
inline |
Inplace unary operation on function values.
References madness::Function< T, NDIM >::fence(), madness::Function< T, NDIM >::impl, op(), PROFILE_MEMBER_FUNC, madness::Function< T, NDIM >::reconstruct(), and madness::Function< T, NDIM >::verify().
◆ unaryop() [2/2]
|
inline |
Inplace unary operation on function values.
References madness::f, and madness::Function< T, NDIM >::unaryop().
Referenced by madness::DFT< T, NDIM >::calculate_tot_xc_energy(), converge(), cplxfunc2(), main(), madness::smooth< T, NDIM >::make_explog(), madness::SCF::make_lda_potential(), SurfaceMoleculeInteraction::make_surfcharge(), multiply_by_V(), madness::smooth< T, NDIM >::munge_density(), madness::XCFunctionalLDA< T, NDIM >::op_r(), propagate(), GygiPot::ratio_rho(), GygiPot::re_epsilon_rho(), GygiPot::re_grad_rho(), GygiPot::re_one_plus_ratio_rho(), realfunc2(), residual(), GygiPot::rho_beta_one(), madness::smooth< T, NDIM >::smooth_density(), test_xc2(), and madness::Function< T, NDIM >::unaryop().
◆ unaryop_coeff()
|
inline |
Unary operation applied inplace to the coefficients.
References madness::Function< T, NDIM >::fence(), madness::Function< T, NDIM >::impl, op(), PROFILE_MEMBER_FUNC, and madness::Function< T, NDIM >::verify().
Referenced by madness::Function< T, NDIM >::conj().
◆ unaryop_node()
|
inline |
Unary operation applied inplace to the nodes.
References madness::Function< T, NDIM >::fence(), madness::Function< T, NDIM >::impl, op(), PROFILE_MEMBER_FUNC, and madness::Function< T, NDIM >::verify().
◆ verify()
|
inline |
Asserts that the function is initialized.
References madness::Function< T, NDIM >::impl, and MADNESS_ASSERT.
Referenced by madness::Function< T, NDIM >::add_scalar(), madness::Function< T, NDIM >::broaden(), madness::Function< T, NDIM >::chop_at_level(), madness::convert(), madness::copy(), madness::Function< T, NDIM >::depthpt(), madness::Function< T, NDIM >::distribute(), madness::Function< T, NDIM >::err(), madness::Function< T, NDIM >::errsq_local(), madness::Function< T, NDIM >::eval(), madness::Function< T, NDIM >::eval_cube(), madness::Function< T, NDIM >::eval_local_only(), madness::Function< T, NDIM >::evaldepthpt(), madness::Function< T, NDIM >::evalR(), madness::Function< T, NDIM >::gaxpy(), madness::Function< T, NDIM >::gaxpy_oop(), madness::Function< T, NDIM >::get_impl(), madness::Function< T, NDIM >::get_pmap(), madness::Function< T, NDIM >::k(), madness::mul(), madness::mul_sparse(), madness::Function< T, NDIM >::norm2(), madness::Function< T, NDIM >::norm2sq_local(), madness::Function< T, NDIM >::norm_tree(), madness::Function< T, NDIM >::operator()(), madness::Function< T, NDIM >::project_out(), madness::Function< T, NDIM >::reduce_rank(), madness::Function< T, NDIM >::refine_general(), madness::Function< T, NDIM >::replicate(), madness::Function< T, NDIM >::scale(), madness::Function< T, NDIM >::set_autorefine(), madness::Function< T, NDIM >::set_thresh(), madness::Function< T, NDIM >::store(), madness::Function< T, NDIM >::sum_down(), madness::Function< T, NDIM >::truncate(), madness::Function< T, NDIM >::unaryop(), madness::Function< T, NDIM >::unaryop_coeff(), madness::Function< T, NDIM >::unaryop_node(), and madness::Function< T, NDIM >::world().
◆ verify_tree()
|
inline |
Verifies the tree data structure ... global sync implied.
References madness::Function< T, NDIM >::impl, and PROFILE_MEMBER_FUNC.
Referenced by madness::Function< T, NDIM >::abs(), madness::Function< T, NDIM >::abs_square(), madness::Function< T, NDIM >::add_scalar(), madness::apply(), madness::apply_1d_realspace_push(), madness::Function< T, NDIM >::change_tree_state(), madness::Function< T, NDIM >::check_symmetry(), madness::copy(), madness::Function< T, NDIM >::err(), madness::Function< T, NDIM >::gaxpy_oop(), madness::mul_sparse(), madness::Function< T, NDIM >::multi_to_multi_op_values(), madness::Function< T, NDIM >::multiop_values(), madness::Function< T, NDIM >::norm2(), madness::Function< T, NDIM >::norm_tree(), madness::operator+(), madness::Function< T, NDIM >::operator+=(), madness::Function< T, NDIM >::operator-=(), madness::Function< T, NDIM >::scale(), madness::Function< T, NDIM >::square(), madness::Function< T, NDIM >::sum_down(), test_bsh(), test_coulomb(), test_math(), test_op(), madness::Function< T, NDIM >::trace_local(), madness::Function< T, NDIM >::truncate(), and madness::unary_op().
◆ vimpl()
|
inlinestatic |
Returns vector of FunctionImpl pointers corresponding to vector of functions.
References madness::Function< T, NDIM >::get_impl(), PROFILE_MEMBER_FUNC, and v.
Referenced by madness::Function< T, NDIM >::vtransform().
◆ vmulXX()
|
inline |
Multiplication of function * vector of functions using recursive algorithm of mulxx.
References madness::Function< T, NDIM >::fence(), madness::WorldGopInterface::fence(), madness::Function< T, NDIM >::get_impl(), madness::World::gop, PROFILE_MEMBER_FUNC, and madness::Function< T, NDIM >::world().
◆ vtransform()
|
inline |
sparse transformation of a vector of functions ... private
References c, madness::Function< T, NDIM >::fence(), PROFILE_MEMBER_FUNC, v, and madness::Function< T, NDIM >::vimpl().
◆ world()
|
inline |
Returns the world.
References madness::Function< T, NDIM >::impl, PROFILE_MEMBER_FUNC, and madness::Function< T, NDIM >::verify().
Referenced by madness::apply(), apply_potential(), madness::change_tree_state(), madness::Function< T, NDIM >::check_symmetry(), chin_chen(), chin_chen(), madness::Function< T, NDIM >::clear(), GygiPot::dfree_drho(), madness::Function< T, NDIM >::dirac_convolution(), madness::Function< T, NDIM >::gaxpy(), GygiPot::grad_rho(), madness::hartree_product(), madness::hartree_product(), madness::CCPair::info(), madness::Function< T, NDIM >::load(), SurfaceMoleculeInteraction::make_surfcharge(), madness::Function< T, NDIM >::multiop_values(), madness::multiply(), madness::MP3::MacroTaskMP3::operator()(), madness::XCOperator< T, NDIM >::prep_xc_args(), madness::XCOperator< T, NDIM >::prep_xc_args_response(), madness::ElectronPair::print_energy(), madness::project(), madness::Function< T, NDIM >::project_out(), madness::Function< T, NDIM >::set_impl(), and madness::Function< T, NDIM >::vmulXX().
Member Data Documentation
◆ const
◆ else
| madness::Function< T, NDIM >::else |
◆ func
| auto madness::Function< T, NDIM >::func =dynamic_cast<CompositeFunctorInterface<T,NDIM,LDIM>* >(g.get_impl()->get_functor().get()) |
◆ gstate
| TreeState madness::Function< T, NDIM >::gstate =g.get_impl()->get_tree_state() |
◆ impl
|
private |
Referenced by madness::Function< T, NDIM >::abs(), madness::Function< T, NDIM >::abs_square(), madness::Function< T, NDIM >::add_scalar(), madness::Function< T, NDIM >::autorefine(), madness::Function< T, NDIM >::broaden(), madness::Function< T, NDIM >::change_tensor_type(), madness::Function< T, NDIM >::change_tree_state(), madness::Function< T, NDIM >::check_symmetry(), madness::Function< T, NDIM >::chop_at_level(), madness::Function< T, NDIM >::clear(), madness::Function< T, NDIM >::depthpt(), madness::Function< T, NDIM >::distribute(), madness::Function< T, NDIM >::do_hartree_product(), madness::Function< T, NDIM >::do_hartree_product(), madness::Function< T, NDIM >::err(), madness::Function< T, NDIM >::errsq_local(), madness::Function< T, NDIM >::eval(), madness::Function< T, NDIM >::eval_cube(), madness::Function< T, NDIM >::eval_local_only(), madness::Function< T, NDIM >::evaldepthpt(), madness::Function< T, NDIM >::evalR(), madness::Function< T, NDIM >::fill_cuspy_tree(), madness::Function< T, NDIM >::fill_cuspy_tree(), madness::Function< T, NDIM >::fill_nuclear_cuspy_tree(), madness::Function< T, NDIM >::fill_nuclear_cuspy_tree(), madness::Function< T, NDIM >::fill_tree(), madness::Function< T, NDIM >::fill_tree(), madness::Function< T, NDIM >::fill_tree(), madness::Function< T, NDIM >::gaxpy(), madness::Function< T, NDIM >::gaxpy_ext(), madness::Function< T, NDIM >::gaxpy_oop(), madness::Function< T, NDIM >::get_impl(), madness::Function< T, NDIM >::get_pmap(), madness::Function< T, NDIM >::if(), madness::Function< T, NDIM >::impl_initialized(), madness::Function< T, NDIM >::inner_adaptive(), madness::Function< T, NDIM >::inner_ext(), madness::Function< T, NDIM >::inner_ext_local(), madness::Function< T, NDIM >::is_compressed(), madness::Function< T, NDIM >::is_initialized(), madness::Function< T, NDIM >::is_nonstandard(), madness::Function< T, NDIM >::is_reconstructed(), madness::Function< T, NDIM >::k(), madness::Function< T, NDIM >::load(), madness::Function< T, NDIM >::map_and_mirror(), madness::Function< T, NDIM >::mapdim(), madness::Function< T, NDIM >::max_depth(), madness::Function< T, NDIM >::max_local_depth(), madness::Function< T, NDIM >::max_nodes(), madness::Function< T, NDIM >::min_nodes(), madness::Function< T, NDIM >::mirror(), madness::Function< T, NDIM >::mul_on_demand(), madness::Function< T, NDIM >::multi_to_multi_op_values(), madness::Function< T, NDIM >::multiop_values(), madness::Function< T, NDIM >::norm2(), madness::Function< T, NDIM >::norm2sq_local(), madness::Function< T, NDIM >::norm_tree(), madness::Function< T, NDIM >::operator()(), madness::Function< T, NDIM >::autorefine_square_op::operator()(), madness::Function< T, NDIM >::operator+=(), madness::Function< T, NDIM >::operator-=(), madness::Function< T, NDIM >::operator=(), madness::Function< T, NDIM >::print_info(), madness::Function< T, NDIM >::print_size(), madness::Function< T, NDIM >::print_tree(), madness::Function< T, NDIM >::print_tree_graphviz(), madness::Function< T, NDIM >::print_tree_json(), madness::Function< T, NDIM >::reduce_rank(), madness::Function< T, NDIM >::refine_general(), madness::Function< T, NDIM >::replicate(), madness::Function< T, NDIM >::scale(), madness::Function< T, NDIM >::set_autorefine(), madness::Function< T, NDIM >::set_impl(), madness::Function< T, NDIM >::set_impl(), madness::Function< T, NDIM >::set_thresh(), madness::Function< T, NDIM >::size(), madness::Function< T, NDIM >::square(), madness::Function< T, NDIM >::store(), madness::Function< T, NDIM >::sum_down(), madness::Function< T, NDIM >::thresh(), madness::Function< T, NDIM >::trace(), madness::Function< T, NDIM >::trace_local(), madness::Function< T, NDIM >::tree_size(), madness::Function< T, NDIM >::truncate(), madness::Function< T, NDIM >::unary_op_coeffs(), madness::Function< T, NDIM >::unaryop(), madness::Function< T, NDIM >::unaryop_coeff(), madness::Function< T, NDIM >::unaryop_node(), madness::Function< T, NDIM >::verify(), madness::Function< T, NDIM >::verify_tree(), and madness::Function< T, NDIM >::world().
◆ LDIM
|
constexpr |
◆ local
| return madness::Function< T, NDIM >::local |
◆ state
| TreeState madness::Function< T, NDIM >::state =this->get_impl()->get_tree_state() |
Referenced by madness::Function< T, NDIM >::if().
The documentation for this class was generated from the following files:
