sc::CCR12_Info Class Reference

CCR12_Info is the compilation of members that are used in CC and CC-R12 methods. More...

#include <chemistry/qc/ccr12/ccr12_info.h>

Inheritance diagram for sc::CCR12_Info:

List of all members.

Public Member Functions
	CCR12_Info (const Ref< R12WavefunctionWorld > &, const Ref< MemoryGrp > &, size_t, const Ref< SCF >, int, int, int, long, long, int, int, std::string, std::string, int)
void	print (std::ostream &)
const Ref< R12IntEval > &	r12eval () const
	constants used in initialization
const Ref< R12WavefunctionWorld > &	r12world ()
const Ref< SCF >	ref ()
bool	fixed () const
long	nirrep () const
int	nirrep_int () const
int	nfzc () const
int	nfzv () const
int	naoa () const
int	nava () const
int	naob () const
int	navb () const
int	nria () const
int	nrib () const
int	mosyma (int i) const
int	mosymb (int i) const
int	cabssyma (int i) const
int	cabssymb (int i) const
long	noab () const
	Constants used in amplitude evaluators.
long	nvab () const
long	ncab () const
long	nab () const
bool	restricted () const
long	maxtilesize () const
long	get_sym (long tile) const
long	get_range (long tile) const
long	get_spin (long tile) const
long	get_offset (long tile) const
long	get_alpha (long tile) const
double	get_orb_energy (long orb) const
Ref< Tensor >	f1 () const
Ref< Tensor >	v2 () const
Ref< Tensor >	t1 () const
Ref< Tensor >	t2 () const
Ref< Tensor >	gt2 () const
Ref< Tensor >	t3 () const
Ref< Tensor >	t4 () const
Ref< Tensor >	fr2 () const
Ref< Tensor >	fd2 () const
Ref< Tensor >	vr2 () const
Ref< Tensor >	vd2 () const
Ref< Tensor >	xs2 () const
Ref< Tensor >	bs2 () const
Ref< Tensor >	ps2 () const
Ref< Tensor >	vd2_gen () const
Ref< Tensor >	qy () const
Ref< Tensor >	qx () const
Ref< Tensor >	ly () const
Ref< Tensor >	lx () const
Ref< Tensor >	lambda1 () const
Ref< Tensor >	lambda2 () const
Ref< Tensor >	glambda2 () const
Ref< Tensor >	lambda3 () const
const Ref< MemoryGrp > &	mem () const
long	irrep_f () const
long	irrep_v () const
long	irrep_t () const
long	irrep_e () const
long	irrep_y () const
void	restricted_2 (const long, const long, long &, long &) const
	Functions used in amplitude evaluators.
void	restricted_4 (const long, const long, const long, const long, long &, long &, long &, long &) const
void	restricted_6 (const long, const long, const long, const long, const long, const long, long &, long &, long &, long &, long &, long &) const
void	restricted_8 (const long, const long, const long, const long, const long, const long, const long, const long, long &, long &, long &, long &, long &, long &, long &, long &) const
void	sort_indices0 (const double *a, double *b, const double facter) const
void	sort_indices2 (const double *, double *, const long, const long, const int, const int, const double) const
void	sort_indices4 (const double *, double *, const long, const long, const long, const long, const int, const int, const int, const int, const double) const
void	sort_indices6 (const double *, double *, const long, const long, const long, const long, const long, const long, const int, const int, const int, const int, const int, const int, const double) const
void	sort_indices8 (const double *, double *, const long, const long, const long, const long, const long, const long, const long, const long, const int, const int, const int, const int, const int, const int, const int, const int, const double) const
void	sort_indices_acc6 (const double *, double *, const long, const long, const long, const long, const long, const long, const int, const int, const int, const int, const int, const int, const double) const
void	sort_indices_acc8 (const double *, double *, const long, const long, const long, const long, const long, const long, const long, const long, const int, const int, const int, const int, const int, const int, const int, const int, const double) const
void	smith_dgemm (const long, const long, const long, const double, const double *, const long, const double *, const long, const double, double *, const long) const
bool	need_t1 () const
	Constatnts used in specific (i.e. derived) CC-R12 object.
bool	need_t2 () const
bool	need_t3 () const
bool	need_t4 () const
bool	need_w1 () const
bool	need_w2 () const
bool	need_gt2 () const
bool	need_FAA () const
bool	need_VpA () const
double	get_e (const Ref< Tensor > &)
	Functions used in specific (i.e. derived) CC-R12 object.
void	jacobi_t1 (const Ref< Tensor > &r1)
void	jacobi_t1_ (const Ref< Tensor > &, Ref< Tensor > &)
void	jacobi_t2 (const Ref< Tensor > &r2)
void	jacobi_t2_ (const Ref< Tensor > &, Ref< Tensor > &)
void	jacobi_t3 (const Ref< Tensor > &r3)
void	jacobi_t3_ (const Ref< Tensor > &, Ref< Tensor > &)
void	jacobi_t4 (const Ref< Tensor > &r4)
void	jacobi_t4_ (const Ref< Tensor > &, Ref< Tensor > &)
void	jacobi_t2_and_gt2 (const Ref< Tensor > &r2, const Ref< Tensor > &gr2)
void	jacobi_t2_and_gt2_ (const Ref< Tensor > &, Ref< Tensor > &, const Ref< Tensor > &, Ref< Tensor > &)
void	jacobi_lambda1 (const Ref< Tensor > &lr1)
void	jacobi_l1_ (const Ref< Tensor > &, Ref< Tensor > &)
void	jacobi_lambda2 (const Ref< Tensor > &lr2)
void	jacobi_l2_ (const Ref< Tensor > &, Ref< Tensor > &)
double	energy_lagrangian_r2 (const Ref< Tensor > &) const
	Functions for ddot of the tensors in an accurate way (used for energy evaluation).
double	energy_lagrangian_r3 (const Ref< Tensor > &) const
Ref< SCExtrapData >	edata (Ref< Tensor > t)
Ref< SCExtrapError >	eerr (Ref< Tensor > t)
void	offset_t1 (Ref< Tensor > &, bool)
	offset routines
void	offset_t2 (Ref< Tensor > &, bool)
void	offset_gt2 (Ref< Tensor > &, bool)
void	offset_t3 (Ref< Tensor > &, bool)
void	offset_t4 (Ref< Tensor > &, bool)
void	offset_e (Ref< Tensor > &)
void	offset_x_gen (Ref< Tensor > &t, const bool need_xx, const bool lprint=false)
void	offset_qy ()
void	update_qy ()
void	offset_qx ()
void	update_qx ()
void	offset_ly ()
void	update_ly ()
void	offset_lx ()
void	update_lx ()
void	offset_l1 (Ref< Tensor > &)
void	offset_l2 (Ref< Tensor > &)
void	guess_t2 (Ref< Tensor > &d_t2_)
	guess routine
void	guess_t2_r12 (Ref< Tensor > &d_t2_, Ref< Tensor > &d_gt2_)
void	guess_lambda1 (Ref< Tensor > &d_lambda1_)
void	guess_lambda1 ()
void	guess_lambda2 (Ref< Tensor > &d_lambda2_)
void	guess_lambda2 ()
void	guess_glambda2 (Ref< Tensor > &d_glambda2_)
void	guess_glambda2 ()
void	fill_in_f1 ()
	fill-in routines
void	fill_in_v2 ()
void	fill_in_iiii ()
void	fill_in_vr_and_vd ()
void	fill_in_fr_and_fd ()
void	fill_in_vd2_gen (bool need_cabs, bool need_xx)
long	momap (long i) const
	utilities for fill-in routines
void	prod_iiii (const Ref< Tensor > &, const Ref< Tensor > &, Ref< Tensor > &, const bool transpose=false)
	utilities for Lambda contribution in fixed-amp approaches
RefSymmSCMatrix	B ()
	returns B and X intermediate for perturbative methods etc.
RefSymmSCMatrix	X ()
RefSymmSCMatrix	B_ip ()
RefSymmSCMatrix	X_ip ()
Ref< OrbitalSpace >	corr_space ()
void	denom_contraction (const Ref< Tensor > &, Ref< Tensor > &)
void	prediagon (RefDiagSCMatrix &eigvals, RefSCMatrix &eigvecs)
RefSCMatrix	lmatrix ()
RefDiagSCMatrix	bdiag ()
Protected Member Functions
void	compute_source_integrals_rhf ()
void	compute_source_integrals_uhf ()
void	compute_source_integrals_rhf_r12 ()
void	compute_corr_space ()
void	offset_f1 ()
	offset routines for const tensors
void	offset_v2 ()
void	offset_vr2 ()
void	offset_vd2 ()
void	offset_fr2 ()
void	offset_fd2 ()
void	offset_vd2_gen (bool need_cabs, bool need_xx)
void	set_naocc (int i, int j)
void	set_navir (int i, int j)
void	set_ncabs (int i, int j)
void	set_mosym (std::vector< unsigned int > i, std::vector< unsigned int > j)
void	set_cabssym (std::vector< unsigned int > i, std::vector< unsigned int > j)
void	set_fixed (bool fixed)
void	determine_tilesizes ()
int	determine_tilesize_each (int, int, int, std::vector< unsigned int > &, bool, int &, int)
void	determine_maxtilesize (double)
void	print_tile_info ()
void	needs ()
void	orbital_energies ()
void	transpose (double *dest, const double *source, const int dim1, const int dim2, const double factor)
	utilities for efficient sort_indices(n) to be implemented
void	transpose_1 (double *dest, const double *source, const int dim1, const int dim2)
void	form_ad (Ref< Tensor > &out)
	local functions for jacobi_t2_and_gt2_ (i.e. a non-iterative MP2-R12 solver)
void	form_ca (const Ref< Tensor > &, const Ref< Tensor > &, Ref< Tensor > &)
void	form_adt (const Ref< Tensor > &, const Ref< Tensor > &, Ref< Tensor > &)
void	retrieve_B_and_X_ii ()
void	retrieve_B_and_X_ip ()
Protected Attributes
const Ref< SCF >	ref_
const Ref< MemoryGrp > &	mem_
const std::string	theory_
const std::string	perturbative_
Ref< Tensor >	d_f1
Ref< Tensor >	d_v2
bool	need_w2_
bool	need_w1_
Ref< Tensor >	d_t1
bool	need_t1_
Ref< Tensor >	d_t2
bool	need_t2_
Ref< Tensor >	d_gt2
bool	need_gt2_
Ref< Tensor >	d_t3
bool	need_t3_
Ref< Tensor >	d_t4
bool	need_t4_
Ref< Tensor >	d_vr2
bool	need_VpA_
Ref< Tensor >	d_vd2
Ref< Tensor >	d_bs2
Ref< Tensor >	d_xs2
Ref< Tensor >	d_ps2
Ref< Tensor >	d_fr2
bool	need_FAA_
bool	need_F_
Ref< Tensor >	d_fd2
Ref< Tensor >	d_vd2_gen
Ref< Tensor >	d_qy
Ref< Tensor >	d_qx
Ref< Tensor >	d_ly
Ref< Tensor >	d_lx
Ref< Tensor >	d_lambda1
Ref< Tensor >	d_lambda2
Ref< Tensor >	d_glambda2
Ref< Tensor >	d_lambda3
Ref< Tensor >	d_lambda4
Ref< OrbitalSpace >	corr_space_
Ref< OrbitalSpace >	aobs_space_
Ref< OrbitalSpace >	bobs_space_
RefSCMatrix	F_ [NSpinCases1]
RefSCMatrix	FpA_ [NSpinCases1]
RefSCMatrix	FAp_ [NSpinCases1]
Ref< DistArray4 >	pppp_acc_ [NSpinCases2]
Ref< R12IntEval >	r12int_eval_
RefSCMatrix	Vgg_ [NSpinCases2]
Ref< DistArray4 >	pppA_acc_ [NSpinCases2]
Ref< DistArray4 >	iiaA_acc_ [NSpinCases2]
long	irrep_f_
long	irrep_v_
long	irrep_t_
long	irrep_e_
long	irrep_y_
int	maxtilesize_
std::vector< long >	sym_
std::vector< long >	range_
std::vector< long >	spin_
std::vector< long >	alpha_
std::vector< long >	offset_
long	noab_
long	nvab_
long	ncab_
bool	restricted_
int	nirrep_
bool	fixed_
int	nfzc_
int	nfzv_
int	naoa_
int	naob_
int	nava_
int	navb_
int	nria_
int	nrib_
std::vector< unsigned int >	mosyma_
std::vector< unsigned int >	mosymb_
std::vector< unsigned int >	cabssyma_
std::vector< unsigned int >	cabssymb_
const Ref< R12WavefunctionWorld > &	r12world_
size_t	workmemsize_
std::vector< double >	orbital_evl_sorted_
std::vector< long >	orbital_spin_sorted_
std::vector< long >	orbital_sym_sorted_
std::vector< long >	momap_
RefSymmSCMatrix	B_
	B and X intermediate in RefSymmSCMatrix; to be used in a certain class of methods.
RefSymmSCMatrix	X_
RefSymmSCMatrix	B_ip_
RefSymmSCMatrix	X_ip_
RefDiagSCMatrix	bdiag_
RefSCMatrix	lmatrix_

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Detailed Description

CCR12_Info is the compilation of members that are used in CC and CC-R12 methods.

It should be strictly owned by these classes. Usually initialized by CCR12::compute()

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

• src/lib/chemistry/qc/ccr12/ccr12_info.h