#include <madness/mra/mra.h>#include <madness/mra/lbdeux.h>#include <madness/misc/ran.h>#include <madness/tensor/solvers.h>#include <ctime>#include <vector>#include <tkato/scfparam.h>#include <tkato/scf.h>#include <moldft/molecule.h>#include <moldft/molecularbasis.h>#include <moldft/corepotential.h>#include <moldft/xcfunctional.h>
Include dependency graph for tkato/SCF.cc:
Typedefs | |
| typedef Vector< double, 3 > | coordT |
| typedef std::shared_ptr < FunctionFunctorInterface < double, 3 > > | functorT |
| typedef Function< double, 3 > | functionT |
| typedef std::vector< functionT > | vecfuncT |
| typedef std::pair< vecfuncT, vecfuncT > | pairvecfuncT |
| typedef std::vector< pairvecfuncT > | subspaceT |
| typedef Tensor< double > | tensorT |
| typedef FunctionFactory < double, 3 > | factoryT |
| typedef SeparatedConvolution < double, 3 > | operatorT |
| typedef std::shared_ptr < operatorT > | poperatorT |
Functions | |
| void | START_TIMER (World &world) |
| void | END_TIMER (World &world, const char *msg) |
| void | drot (long n, double *restrict a, double *restrict b, double s, double c, long inc) |
| Simple (?) version of BLAS-1 DROT(N, DX, INCX, DY, INCY, DC, DS) More... | |
| void | drot3 (long n, double *restrict a, double *restrict b, double s, double c, long inc) |
| double | mask1 (double x) |
| double | mask3 (const coordT &ruser) |
| double | rsquared (const coordT &r) |
| tensorT | Q3 (const tensorT &s) |
| Given overlap matrix, return rotation with 3rd order error to orthonormalize the vectors. More... | |
| tensorT | sqrt (const tensorT &s, double tol=1e-8) |
| Computes matrix square root (not used any more?) More... | |
Typedef Documentation
| typedef FunctionFactory<double,3> factoryT |
| typedef std::shared_ptr< FunctionFunctorInterface<double,3> > functorT |
| typedef SeparatedConvolution<double,3> operatorT |
| typedef std::pair<vecfuncT,vecfuncT> pairvecfuncT |
| typedef std::shared_ptr<operatorT> poperatorT |
| typedef std::vector<pairvecfuncT> subspaceT |
| typedef Tensor<double> tensorT |
Function Documentation
Simple (?) version of BLAS-1 DROT(N, DX, INCX, DY, INCY, DC, DS)
| void END_TIMER | ( | World & | world, |
| const char * | msg | ||
| ) |
References madness::World::rank(), sss, ttt, and madness::wall_time().
|
inline |
| double mask3 | ( | const coordT & | ruser | ) |
References madness::mask1(), and mask3().
Given overlap matrix, return rotation with 3rd order error to orthonormalize the vectors.
References madness::inner().
| double rsquared | ( | const coordT & | r | ) |
References rsquared().
Computes matrix square root (not used any more?)
References c, MADNESS_EXCEPTION, madness::print(), and madness::syev().
Referenced by SCF::localize_PM_task_kernel(), and SCF::vector_stats().
| void START_TIMER | ( | World & | world | ) |
References madness::WorldGopInterface::fence(), madness::World::gop, sss, ttt, and madness::wall_time().
