MADNESS 0.10.1
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Molecular HF and DFT code. More...
#include <madness/world/worldmem.h>
#include <madness.h>
#include <madness/chem/SCF.h>
#include <madchem.h>
Classes | |
struct | madness::unaryexp< NDIM > |
Namespaces | |
namespace | madness |
Namespace for all elements and tools of MADNESS. | |
Functions | |
complex_functionT | madness::APPLY (const complex_operatorT *q1d, const complex_functionT &psi) |
static void | madness::END_TIMER (World &world, const char *msg) |
static double | madness::pop (std::vector< double > &v) |
tensorT | madness::Q2 (const tensorT &s) |
Given overlap matrix, return rotation with 2nd order error to orthonormalize the vectors. | |
tensorT | madness::Q3 (const tensorT &s) |
Given overlap matrix, return rotation with 3rd order error to orthonormalize the vectors. | |
static double | madness::rsquared (const coordT &r) |
static void | madness::START_TIMER (World &world) |
template<typename T , std::size_t NDIM> | |
static void | madness::verify_tree (World &world, const std::vector< Function< T, NDIM > > &v) |
Variables | |
static bool | madness::print_timings = false |
static std::vector< double > | madness::sss |
static std::vector< double > | madness::ttt |
Molecular HF and DFT code.