CI configuration. More...

Public Member Functions
void	print (std::ostream &o=sc::ExEnv::out0()) const

Public Attributes
size_t	core

size_t	orbitals

struct {
size_t alpha

size_t beta

}	electrons
	number of electrons of each spin in CI

size_t	ms
	magnetic moment/Ms

size_t	rank
	Restricted CI order, rank=0 implies Full CI.

size_t	roots
	number of roots to find

size_t	max
	maximum number of iterations

size_t	collapse

double	e_ref

double	e_core

double	convergence
	energy convergence criteria

size_t	block
	CI matrix blocking factor (values 1024 to 8192 are ok)

int	incore
	determines if arrays C+S (2), C (1), or none(0) will be in core

struct {
int chunk
	HDF5 chunking (should be about 256k)

int compress
	GZIP compress level (0 to 9)

bool direct
	HDF5 direct I/O.

}	hdf5

Detailed Description

CI configuration.

The documentation for this struct was generated from the following file:

Public Member Functions