MADNESS
0.10.1
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Simple management of molecular information and potential. More...
#include <madness/mra/mra.h>
#include <madness/constants.h>
#include "mentity.h"
#include <madness/misc/misc.h>
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static double | distance (double x1, double y1, double z1, double x2, double y2, double z2) |
static double | distance_sq (double x1, double y1, double z1, double x2, double y2, double z2) |
static double | dsmoothed_potential (double r) |
Derivative of the regularized 1/r potential. More... | |
const AtomicData & | get_atomic_data (unsigned int atomic_number) |
std::ostream & | operator<< (std::ostream &s, const Atom &atom) |
static double | smoothed_density (double r) |
Charge density corresponding to smoothed 1/r potential. More... | |
static double | smoothed_potential (double r) |
Regularized 1/r potential. More... | |
static double | smoothing_parameter (double Z, double eprec) |
Returns radius for smoothing nuclear potential with energy precision eprec. More... | |
unsigned int | symbol_to_atomic_number (const std::string &symbol) |
Variables | |
static const AtomicData | atomic_data [NUMBER_OF_ATOMS_IN_TABLE] |
static const unsigned int | NUMBER_OF_ATOMS_IN_TABLE = 110 |
static const double | PI = 3.1415926535897932384 |
Simple management of molecular information and potential.
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inlinestatic |
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inlinestatic |
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Derivative of the regularized 1/r potential.
dV/dx = (x/r) * du(r/c)/(c*c)
References e(), and madness::r2().
const AtomicData& get_atomic_data | ( | unsigned int | atomic_number | ) |
References madness::atomic_data, and madness::NUMBER_OF_ATOMS_IN_TABLE.
Referenced by AtomicBasisSet::print(), AtomicBasisSet::print_all(), and AtomicBasisSet::print_anal().
std::ostream& operator<< | ( | std::ostream & | s, |
const Atom & | atom | ||
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References madness::Atom::atomic_number, madness::Atom::q, madness::Atom::x, madness::Atom::y, and madness::Atom::z.
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Charge density corresponding to smoothed 1/r potential.
Invoke as rho
(r/c)/c^3 where c
is the radius of the smoothed volume.
References madness::rsquared().
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Regularized 1/r potential.
Invoke as u
(r/c)/c where c
is the radius of the smoothed volume.
References e(), PI, and madness::r2().
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unsigned int symbol_to_atomic_number | ( | const std::string & | symbol | ) |
References madness::atomic_data, madness::lowercase(), madness::NUMBER_OF_ATOMS_IN_TABLE, and madness::AtomicData::symbol_lowercase.
Referenced by AtomicBasisSet::read_file().
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Referenced by smoothed_potential().