Molecular HF and DFT code. More...
#include <madness/world/worldmem.h>#include <madness.h>#include <madness/chem/SCF.h>#include <madchem.h>
Include dependency graph for SCF.cc:
Classes | |
| struct | madness::unaryexp< NDIM > |
Namespaces | |
| madness | |
| File holds all helper structures necessary for the CC_Operator and CC2 class. | |
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. More... | |
| tensorT | madness::Q3 (const tensorT &s) |
| Given overlap matrix, return rotation with 3rd order error to orthonormalize the vectors. More... | |
| 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 |
Detailed Description
Molecular HF and DFT code.
