gygi_soltion.cc File Reference

#include <madness/mra/mra.h>
#include <madness/constants.h>
#include <ctime>
#include <madness/tensor/solvers.h>
#include <madness/mra/funcplot.h>
#include <madness/mra/nonlinsol.h>

Include dependency graph for gygi_soltion.cc:

Classes
class	GygiPot
struct	GygiPot::Pow< T, DIM >
struct	GygiPot::Pow_beta_one< T, DIM >
struct	GygiPot::Reciprocal< T, DIM >

Macros
#define	TIME(MSG, X)

Typedefs
typedef real_function_3d	realfunc

Functions
int	main (int argc, char **argv)
double	nuc_func (const coord_3d &r)
double	rho_func (const coord_3d &r)

Variables
const double	beta = 1.300
const double	epsilon = 78.304
const double	Gamma = 0.07197
const int	k = 8
const double	L = 10
const int	maxiter = 20
const double	rho_0 = 0.0004
const double	thresh = 1e-6
double	XXstart

Macro Definition Documentation

TIME

#define TIME	(		MSG,
			X
	)

Value:

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

Typedef Documentation

realfunc

typedef real_function_3d realfunc

Function Documentation

main()

int main	(	int	argc,
		char **	argv
	)

References madness::BC_FREE, beta, GygiPot::cavitation_energy(), SafeMPI::COMM_WORLD, GygiPot::depsilon_drho(), GygiPot::dESP_drho(), GygiPot::dfree_drho(), epsilon, GygiPot::epsilon_rho(), GygiPot::ESP(), madness::f, madness::finalize(), Gamma, madness::initialize(), k, L, lo, GygiPot::make_surfcharge(), maxiter, nuc_func(), madness::plot_line(), madness::plotdx(), madness::print(), GygiPot::re_epsilon_rho(), rho_0, rho_func(), 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(), madness::startup(), thresh, TIME, GygiPot::V_epsilon(), and Ve().

nuc_func()

double nuc_func

(

const coord_3d &

r

)

References madness::constants::pi, and pow().

Referenced by main().

rho_func()

double rho_func

(

const coord_3d &

r

)

References madness::constants::pi, and R.

Referenced by main().

Variable Documentation

beta

const double beta = 1.300

Referenced by GygiPot::cavitation_energy(), madness::max_of_x_1_smooth::compute_factor(), GygiPot::depsilon_drho(), GygiPot::dfree_drho(), madness::SliceLowRankTensor< T >::gaxpy(), madness::Function< T, NDIM >::gaxpy(), madness::GenTensor< T >::gaxpy(), madness::FunctionImpl< T, NDIM >::gaxpy(), madness::SVDTensor< T >::gaxpy(), madness::Tensor< T >::gaxpy(), madness::TensorTrain< T >::gaxpy(), madness::gaxpy(), gaxpy1(), madness::Function< T, NDIM >::gaxpy_ext(), madness::FunctionImpl< T, NDIM >::gaxpy_ext(), madness::FunctionImpl< T, NDIM >::gaxpy_ext_node(), madness::FunctionImpl< T, NDIM >::gaxpy_ext_recursive(), madness::FunctionImpl< T, NDIM >::gaxpy_inplace(), madness::FunctionNode< T, NDIM >::gaxpy_inplace(), madness::Function< T, NDIM >::gaxpy_oop(), madness::gaxpy_oop(), madness::gaxpy_oop_reconstructed(), madness::FunctionImpl< T, NDIM >::gaxpy_oop_reconstructed(), madness::cblas::gemm(), madness::cblas::gemv(), madness::ggev(), ggev_(), guess(), madness::SRConf< T >::inplace_add(), madness::GaussianConvolution1D< Q >::issmall(), main(), madness::FunctionImpl< T, NDIM >::merge_trees(), GygiPot::Pow< T, DIM >::operator()(), GygiPot::Pow_beta_one< T, DIM >::operator()(), madness::MolecularOptimizer::optimize_conjugate_gradients(), madness::GaussianConvolution1D< Q >::rnlp(), and test_XCOperator().

epsilon

const double epsilon = 78.304

Referenced by bshrel_fit(), bshrel_OMEGA(), bshrel_omega(), cfrac(), GygiPot::depsilon_drho(), GygiPot::epsilon_rho(), jacobi(), main(), make_fit(), opt(), series(), and test().

Gamma

const double Gamma = 0.07197

Referenced by GygiPot::cavitation_energy(), GygiPot::dfree_drho(), and main().

k

const int k = 8

Referenced by main().

L

const double L = 10

Referenced by main().

maxiter

const int maxiter = 20

Referenced by GygiPot::ESP(), madness::Znemo::iterate(), iterate(), madness::CC2::iterate_lrcc2_pairs(), madness::PNO::iterate_pairs_internal(), madness::CC2::iterate_singles(), main(), madness::MacroTaskIteratePair::operator()(), opt(), SurfaceMoleculeInteraction::perturbed_molecular_pot(), solve(), madness::CC2::solve_cc2(), and madness::CC2::solve_mp2_coupled().

rho_0

const double rho_0 = 0.0004

Referenced by GygiPot::cavitation_energy(), GygiPot::depsilon_drho(), GygiPot::dfree_drho(), madness::do_vtk_plots(), main(), GygiPot::ratio_rho(), and GygiPot::rho_beta_one().

thresh

const double thresh = 1e-6

Referenced by main().

XXstart

double XXstart