sparse_mp3

Third-order Moller-Plesset petrubation theory (MP3) with sparse integrals. Equations adapted from those in Aquarius (credit to Devin Matthews) More...

Collaboration diagram for sparse_mp3:

Namespaces
	CTF

Data Structures
struct	dpair

Functions
void	divide_EaEi (Tensor<> &Ea, Tensor<> &Ei, Tensor<> &T, bool sparse_T)
double	mp3 (Tensor<> &Ea, Tensor<> &Ei, Tensor<> &Fab, Tensor<> &Fij, Tensor<> &Vabij, Tensor<> &Vijab, Tensor<> &Vabcd, Tensor<> &Vijkl, Tensor<> &Vaibj, bool sparse_T)
int	sparse_mp3 (int nv, int no, World &dw, double sp=.8, bool test=1, int niter=0, bool bnd=1, bool bns=1, bool sparse_T=1)
char *	getCmdOption (char **begin, char **end, const std::string &option)
int	main (int argc, char **argv)

Detailed Description

Third-order Moller-Plesset petrubation theory (MP3) with sparse integrals. Equations adapted from those in Aquarius (credit to Devin Matthews)

Function Documentation

void divide_EaEi	(	Tensor<> &	Ea,
		Tensor<> &	Ei,
		Tensor<> &	T,
		bool	sparse_T
	)

Definition at line 26 of file sparse_mp3.cxx.

References dpair::a, dpair::b, ctf.core::b, CTF_int::tensor::lens, and CTF_int::tensor::wrld.

Referenced by mp3().

char* getCmdOption	(	char **	begin,
		char **	end,
		const std::string &	option
	)

Definition at line 259 of file sparse_mp3.cxx.

Referenced by main().

int main	(	int	argc,
		char **	argv
	)

Definition at line 270 of file sparse_mp3.cxx.

References getCmdOption(), ctf.core::np(), ctf.core::rank(), and sparse_mp3().

double mp3	(	Tensor<> &	Ea,
		Tensor<> &	Ei,
		Tensor<> &	Fab,
		Tensor<> &	Fij,
		Tensor<> &	Vabij,
		Tensor<> &	Vijab,
		Tensor<> &	Vabcd,
		Tensor<> &	Vijkl,
		Tensor<> &	Vaibj,
		bool	sparse_T
	)

Definition at line 67 of file sparse_mp3.cxx.

References divide_EaEi(), CTF_int::tensor::lens, and CTF_int::tensor::wrld.

Referenced by sparse_mp3().

int sparse_mp3	(	int	nv,
		int	no,
		World &	dw,
		double	sp = .8,
		bool	test = 1,
		int	niter = 0,
		bool	bnd = 1,
		bool	bns = 1,
		bool	sparse_T = 1
	)

Definition at line 96 of file sparse_mp3.cxx.

References CTF::Timer_epoch::begin(), CTF::World::cdt, CTF_int::CommData::cm, CTF::Timer_epoch::end(), CTF::Tensor< dtype >::fill_random(), mp3(), CTF::World::np, CTF::World::rank, CTF::Tensor< dtype >::sparsify(), CTF_int::update_all_models(), and CTF_int::tensor::wrld.

Referenced by main(), and train_sparse_mp3().