CCSD

A Coupled Cluster Singles and Doubles contraction code extracted from Aquarius. More...

Collaboration diagram for CCSD:

Data Structures
class	Integrals
class	Amplitudes

Functions
double	divide (double a, double b)
void	ccsd (Integrals &V, Amplitudes &T, int sched_nparts=0)
char *	getCmdOption (char **begin, char **end, const std::string &option)
int	main (int argc, char **argv)

Detailed Description

A Coupled Cluster Singles and Doubles contraction code extracted from Aquarius.

Function Documentation

void ccsd	(	Integrals &	V,
		Amplitudes &	T,
		int	sched_nparts = 0
	)

Definition at line 200 of file ccsd.cxx.

References Integrals::abij, Amplitudes::abij, Integrals::ai, divide(), Integrals::dw, CTF_int::tensor::lens, NS, CTF::Idx_Tensor::parent, ctf.core::rank(), SH, and CTF_int::tensor::sym.

Referenced by main(), and train_ccsd().

double divide	(	double	a,
		double	b
	)

Definition at line 13 of file ccsd.cxx.

References ctf.core::b.

Referenced by ccsd().

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

Definition at line 322 of file ccsd.cxx.

Referenced by main().

int main	(	int	argc,
		char **	argv
	)

Definition at line 333 of file ccsd.cxx.

References Amplitudes::abij, Amplitudes::ai, CTF::Timer_epoch::begin(), ccsd(), CTF::Timer_epoch::end(), Integrals::fill_rand(), Amplitudes::fill_rand(), getCmdOption(), CTF::Tensor< dtype >::norm2(), ctf.core::np(), and ctf.core::rank().