dielectric.cc File Reference

Example solution of Poisson's equation in a dielectric (polarizable) medium. More...

#include <madness/mra/mra.h>
#include <madness/mra/operator.h>
#include <madness/mra/funcplot.h>
#include <madness/tensor/solvers.h>
#include "molecularmask.h"
#include "nonlinsol.h"
#include <madness/constants.h>
#include <vector>

Include dependency graph for dielectric.cc:

Macros
#define	TIME(MSG, X)

Functions
double	reciprocal (double x)
double	charge_function (const coord_3d &r)
double	exact_function (const coord_3d &x)
int	main (int argc, char **argv)

Variables
const int	k = 6
const double	thresh = 1e-4
const double	L = 5
const double	sigma = 0.2
const double	epsilon_0 = 1.0
const double	epsilon_1 =10.0
const double	R = 2.0
double	XXstart

Detailed Description

Example solution of Poisson's equation in a dielectric (polarizable) medium.

Example solution of Laplace's equations for dielectric sphere in an external field.

Macro Definition Documentation

#define TIME	(		MSG,
			X
	)

Value:

XXstart=wall_time();         \
                    X; \
                    if (world.rank() == 0) print("timer:",MSG,"used",wall_time()-XXstart) \

Referenced by main().

Function Documentation

double charge_function

(

const coord_3d &

r

)

References mpfr::exp(), and madness::constants::pi.

Referenced by main().

double exact_function

(

const coord_3d &

x

)

References epsilon_0, epsilon_1, mpfr::erf(), R, and sqrt().

Referenced by main().

int main	(	int	argc,
		char **	argv
	)

References madness::BC_FREE, charge_function(), SafeMPI::COMM_WORLD, epsilon_0, epsilon_1, exact_function(), madness::f, madness::finalize(), madness::initialize(), k, L, madness::norm2(), madness::Function< T, NDIM >::norm2(), op(), madness::constants::pi, madness::plot_line(), madness::plotdx(), madness::print(), R, reciprocal(), madness::FunctionDefaults< NDIM >::set_bc(), madness::FunctionDefaults< NDIM >::set_cubic_cell(), madness::FunctionDefaults< NDIM >::set_initial_level(), madness::FunctionDefaults< NDIM >::set_k(), madness::FunctionDefaults< NDIM >::set_thresh(), madness::FunctionDefaults< NDIM >::set_truncate_on_project(), sigma, madness::startup(), thresh, TIME, madness::Function< T, NDIM >::trace(), madness::truncate(), madness::Function< T, NDIM >::unaryop(), and madness::NonlinearSolverND< NDIM >::update().

double reciprocal

(

double

x

)

Referenced by main().

Variable Documentation

const double epsilon_0 = 1.0

Referenced by exact_function(), and main().

const double epsilon_1 =10.0

Referenced by exact_function(), and main().

const int k = 6

Referenced by madness::bgq_mtxmq_padded(), compare1F1(), madness::MP2::compute_gQf(), madness::ConvolutionData1D< Q >::ConvolutionData1D(), madness::TensorTrain< T >::decompose(), doit(), energy(), std::tr1::gtest_internal::SameSizeTuplePrefixComparator< k, k >::Eq(), madness::CoreOrbital::eval_radial(), madness::CoreOrbital::eval_radial_derivative(), madness::gauss_legendre_numeric(), madness::Solver< T, NDIM >::genkmesh(), madness::GaussianConvolution1DCache< Q >::get(), hashbig(), hashlittle(), hashlittle2(), jacobi(), kinetic_energy_matrix(), kinetic_energy_matrix_slow(), MolecularSystem::load(), madness::SCF::load_mos(), madness::Solver< T, NDIM >::load_orbitals(), madness::lq_result(), LSQ(), main(), madness::EigSolver< T, NDIM >::make_bsh_operators(), madness::SCF::make_fock_matrix(), madness::SCF::matrix_exponential(), madness::Solver< T, NDIM >::matrix_exponential(), mTxm(), mTxm_tune(), mtxmq(), mTxmq(), madness::mTxmq(), madness::mTxmq_padding(), mTxmT(), mxm(), mxmT(), madness::WSTAtomicBasisFunctor::operator()(), madness::StrongOrthogonalityProjector< double, 3 >::operator()(), madness::TensorTrain< T >::operator+=(), opt(), madness::orgqr(), Molecule::orient(), madness::Molecule::orient(), plotvtk(), print_cube(), printBasis(), CoupledPurturbation::project_diag_space(), propagate(), q_c(), madness::ProjRLMFunctor::screened(), madness::Solver< T, NDIM >::set_occs2(), madness::SCF::set_protocol(), madness::EigSolver< T, NDIM >::solve(), madness::SpectralPropagator::step(), madness::SpectralPropagatorGaussLobatto::step(), test(), Test7(), madness::test_svd(), transform3d(), madness::kain_solver_helper_struct::transform_subspace(), and madness::kain_solver_helper_struct::update().

const double L = 5

Referenced by main().

const double R = 2.0

Referenced by madness::FunctionImpl< Q, NDIM >::do_mul(), madness::CoreOrbital::eval(), ContractedGaussianShell::eval(), madness::ContractedGaussianShell::eval(), madness::CoreOrbital::eval_derivative(), exact_function(), madness::Convolution1D< Q >::get_issmall(), madness::Convolution1D< Q >::get_rnlp(), main(), madness::MP2::make_Rpsi(), madness::Convolution1D< Q >::mod_nonstandard(), madness::FunctionImpl< Q, NDIM >::mul(), madness::Convolution1D< Q >::nonstandard(), madness::WSTAtomicBasisFunctor::operator()(), madness::FunctionImpl< T, NDIM >::do_inner_local< R >::operator()(), projectL(), rho_func(), madness::Convolution1D< Q >::rnlij(), madness::TensorIterator< T, Q, R >::TensorIterator(), madness::MP2::test(), madness::test_qr(), madness::transform(), and madness::TensorTrain< T >::truncate().

const double sigma = 0.2

Referenced by main(), noise::noise(), and gauss_function::operator()().

const double thresh = 1e-4

Referenced by madness::GTHPseudopotential< double >::apply_potential(), madness::GTHPseudopotential< double >::apply_potential_simple(), madness::FunctionImpl< T, NDIM >::assemble_coefficients(), madness::FunctionImpl< T, NDIM >::autorefine_square_test(), madness::FunctionImpl< T, NDIM >::broaden(), madness::HartreeFock< T, NDIM >::calculate_exchange_energy(), madness::Solver< T, NDIM >::do_rhs(), madness::Solver< T, NDIM >::do_rhs_simple(), doit(), energy(), madness::FunctionImpl< T, NDIM >::get_thresh(), iterate(), MolecularSystem::load(), madness::SCF::load_mos(), madness::Solver< T, NDIM >::load_orbitals(), main(), make_nuclear_charge_density(), madness::Solver< T, NDIM >::make_nuclear_charge_density_impl(), madness::HartreeFockExchangeOp< T, NDIM >::op_o(), madness::HartreeFockCoulombOp< T, NDIM >::op_r(), madness::StrongOrthogonalityProjector< double, 3 >::operator()(), madness::hartree_leaf_op< T, NDIM >::operator()(), madness::op_leaf_op< T, NDIM, opT >::operator()(), madness::hartree_convolute_leaf_op< T, NDIM, LDIM, opT >::operator()(), plocalize_boys(), madness::AtomicBasisSet::print_anal(), AtomicBasisSet::print_anal(), madness::FunctionImpl< T, NDIM >::project_refine_op(), madness::SCF::propagate(), q_c(), madness::FunctionImpl< T, NDIM >::reconstruct_op(), madness::FunctionDefaults< NDIM >::set_defaults(), madness::FunctionImpl< T, NDIM >::set_thresh(), madness::EigSolver< T, NDIM >::solve(), solve(), test_adaptive_tree(), test_wannier(), madness::FunctionImpl< T, NDIM >::trickle_down_op(), and madness::FunctionImpl< T, NDIM >::truncate().

double XXstart