Ao_mo_transf

Transformation between atomic and molecular orbitals. More...

Collaboration diagram for Ao_mo_transf:

Functions
template<typename dtype >
Tensor< dtype >	ao_mo_transf_naive (Tensor< dtype > &U, Matrix< dtype > &C)
	naive implementation of AO-MO orbital transformation LIMITATIONS: (1) does not exploit output (syrk-like) symmetry in 3rd and 4th products. that may increase flop cost by 1.5X (2) multiple buffers and no auxiliary blocking to minimize memory usage More...
template<typename dtype >
Tensor< dtype >	ao_mo_transf_slice (Tensor< dtype > &U, Matrix< dtype > &C)
	AO-MO orbital transformation applied to a slice. More...
void	test_ao_mo_transf (int n, int m, int k, MPI_Comm cm=MPI_COMM_WORLD, bool flt_test=true, bool ns_test=true)
template<typename dtype >
void	bench_ao_mo_transf (int n, int m, int k)
char *	getCmdOption (char **begin, char **end, const std::string &option)
int	main (int argc, char **argv)

Detailed Description

Transformation between atomic and molecular orbitals.

Function Documentation

template<typename dtype >

Tensor<dtype> ao_mo_transf_naive	(	Tensor< dtype > &	U,
		Matrix< dtype > &	C
	)

naive implementation of AO-MO orbital transformation LIMITATIONS: (1) does not exploit output (syrk-like) symmetry in 3rd and 4th products. that may increase flop cost by 1.5X (2) multiple buffers and no auxiliary blocking to minimize memory usage

Parameters

[in]	U	n-by-n-by-n-by-n AO tensor which is partially antisymmetric {AS, NS, AS, NS}: U^{ij}_{kl}=-U^{ji}_{kl}=U^{ji}_{lk}=-U^{ij}_{lk}
[in]	C	n-by-m matrix for the AO->MO index transform

Definition at line 21 of file ao_mo_transf.cxx.

References AS, CTF_int::tensor::free_self(), CTF::Matrix< dtype >::ncol, CTF::Matrix< dtype >::nrow, NS, and CTF_int::tensor::wrld.

Referenced by bench_ao_mo_transf(), and test_ao_mo_transf().

template<typename dtype >

Tensor<dtype> ao_mo_transf_slice	(	Tensor< dtype > &	U,
		Matrix< dtype > &	C
	)

AO-MO orbital transformation applied to a slice.

Parameters

[in]	U	n-by-n-by-n-by-k AO tensor which is partially antisymmetric {AS, NS, NS, NS}: U^{ij}_{kl}=-U^{ji}_{kl}
[in]	C	n-by-m matrix for the AO->MO index transform

Definition at line 70 of file ao_mo_transf.cxx.

References AS, CTF_int::tensor::free_self(), CTF_int::tensor::lens, CTF::Matrix< dtype >::ncol, CTF::Matrix< dtype >::nrow, NS, and CTF_int::tensor::wrld.

Referenced by bench_ao_mo_transf().

template<typename dtype >

void bench_ao_mo_transf	(	int	n,
		int	m,
		int	k
	)

Definition at line 175 of file ao_mo_transf.cxx.

References ao_mo_transf_naive(), ao_mo_transf_slice(), AS, ctf.core::dtype, CTF::Tensor< dtype >::fill_random(), NS, and CTF::World::rank.

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

Definition at line 207 of file ao_mo_transf.cxx.

Referenced by main().

int main	(	int	argc,
		char **	argv
	)

Definition at line 217 of file ao_mo_transf.cxx.

References getCmdOption(), and test_ao_mo_transf().

void test_ao_mo_transf	(	int	n,
		int	m,
		int	k,
		MPI_Comm	cm = MPI_COMM_WORLD,
		bool	flt_test = true,
		bool	ns_test = true
	)

Definition at line 122 of file ao_mo_transf.cxx.

References ctf.core::a, ao_mo_transf_naive(), AS, CTF::Tensor< dtype >::fill_random(), CTF::Tensor< dtype >::norm2(), NS, and CTF::World::rank.

Referenced by main().