psi::psimrcc::CCManyBody Class Reference

#include <manybody.h>

Inheritance diagram for psi::psimrcc::CCManyBody:

List of all members.

Public Member Functions

CCManyBody ()

virtual ~CCManyBody ()

void generate_integrals ()

void generate_denominators ()

void compute_reference_energy ()

void make_fock_matrix ()

void make_denominators ()

void print_method (const char *text)

Protected Member Functions

void print_eigensystem (int ndets, double **Heff, double *&eigenvector)

double diagonalize_Heff (int root, int ndets, double **Heff, double *&right_eigenvector, double *&left_eigenvector, bool initial)

void sort_eigensystem (int ndets, double *&real, double *&imaginary, double **&left, double **&right)

double c_H_c (int ndets, double **H, double *&c)

void generate_triples_denominators ()

void generate_d3_ijk (double ***&d3, bool alpha_i, bool alpha_j, bool alpha_k)

void generate_d3_abc (double ***&d3, bool alpha_a, bool alpha_b, bool alpha_c)

void deallocate_triples_denominators ()

Protected Attributes

double * zeroth_order_eigenvector

double * right_eigenvector

double * left_eigenvector

double ** Heff

double ** Heff_mrpt2

double current_energy

double delta_energy

double cas_energy

double old_energy

double huge

double total_time

double norm_amps

double delta_t1_amps

double delta_t2_amps

bool pert_cbs

bool pert_cbs_coupling

TriplesType triples_type

TriplesCouplingType triples_coupling_type

double *** d3_ooo

double *** d3_ooO

double *** d3_oOO

double *** d3_OOO

double *** d3_vvv

double *** d3_vvV

double *** d3_vVV

double *** d3_VVV

Detailed Description

Author:: Francesco Evangelista <frank@ccc.uga.edu>

Constructor & Destructor Documentation

psi::psimrcc::CCManyBody::CCManyBody ( )

Allocate the effective Hamiltonian matrices and eigenvectors

Todo:: wrap the current operations in an init() function

psi::psimrcc::CCManyBody::~CCManyBody ( ) [virtual]

Deallocate the effective Hamiltonian matrices and eigenvectors

Todo:: wrap the current operations in an cleanup() function

Member Function Documentation

void psi::psimrcc::CCManyBody::generate_integrals ( )

Creates a CCSort object and stores the address in the global pointer sorter

void psi::psimrcc::CCManyBody::generate_denominators ( )

Generates the MP denominators

$\Delta_{ij...}^{ab...}(\mu) = f_{ii}(\mu) + f_{jj}(\mu) + ... - f_{aa}(\mu) - f_{bb}(\mu) - ...$

where the excitations that are not allowed in reference $\mu$ are set to a large value (see huge)

void psi::psimrcc::CCManyBody::compute_reference_energy ( )

Computes the energy for each unique reference determinant

double psi::psimrcc::CCManyBody::diagonalize_Heff	(	int	root,
		int	ndets,
		double **	Heff,
		double *&	right_eigenvector,
		double *&	left_eigenvector,
		bool	initial
	)			`[protected]`

This function computes the left and right eigenvalues of a generic real matrix

Parameters:

	root	selects the root for which the left-eigenvector must be saved
	ndets	size of the matrix
	Heff	the $\mathbf{H}^{\mathrm{eff}}$ matrix stored as a double**
	eigenvector	the $\mathbf{c}$ left-eigenvector stored as a double* *
	initial	a bool used to enable root following. initial = true allows you to select a root while initial = false follows the root that has the largest overlap with the previous eigenvector

Returns:

double psi::psimrcc::CCManyBody::c_H_c	(	int	ndets,
		double **	H,
		double *&	c
	)			`[protected]`

This function computes $E = \mathbf{c}^{\dagger} \mathbf{H} \mathbf{c}$

Parameters:

	ndets	size of the $\mathbf{c}$ vector
	H	the $\mathbf{H}$ matrix stored as a double**
	c	the $\mathbf{c}$ vector stored as a double*

Returns:

The documentation for this class was generated from the following files:


Public Member Functions
	CCManyBody ()
virtual	~CCManyBody ()
void	generate_integrals ()
void	generate_denominators ()
void	compute_reference_energy ()
void	make_fock_matrix ()
void	make_denominators ()
void	print_method (const char *text)
Protected Member Functions
void	print_eigensystem (int ndets, double *Heff, double &eigenvector)
double	diagonalize_Heff (int root, int ndets, double *Heff, double &right_eigenvector, double *&left_eigenvector, bool initial)
void	sort_eigensystem (int ndets, double &real, double &imaginary, double &left, double &right)
double	c_H_c (int ndets, double *H, double &c)
void	generate_triples_denominators ()
void	generate_d3_ijk (double ***&d3, bool alpha_i, bool alpha_j, bool alpha_k)
void	generate_d3_abc (double ***&d3, bool alpha_a, bool alpha_b, bool alpha_c)
void	deallocate_triples_denominators ()
Protected Attributes
double *	zeroth_order_eigenvector
double *	right_eigenvector
double *	left_eigenvector
double **	Heff
double **	Heff_mrpt2
double	current_energy
double	delta_energy
double	cas_energy
double	old_energy
double	huge
double	total_time
double	norm_amps
double	delta_t1_amps
double	delta_t2_amps
bool	pert_cbs
bool	pert_cbs_coupling
TriplesType	triples_type
TriplesCouplingType	triples_coupling_type
double ***	d3_ooo
double ***	d3_ooO
double ***	d3_oOO
double ***	d3_OOO
double ***	d3_vvv
double ***	d3_vvV
double ***	d3_vVV
double ***	d3_VVV