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MBPT2 Class Reference

The MBPT2 class implements several second-order perturbation theory methods. More...

#include <mbpt.h>

Inheritance diagram for MBPT2

[legend]Collaboration diagram for MBPT2:

[legend]List of all members.

Public Methods
	MBPT2 (StateIn &)
	MBPT2 (const Ref< KeyVal > &)
	The KeyVal constructor. More...
	~MBPT2 ()
void	save_data_state (StateOut &)
	Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. More...
Ref<SCF>	ref ()
double	ref_energy ()
double	corr_energy ()
RefSCVector	ref_energy_gradient ()
RefSCVector	corr_energy_gradient ()
int	nelectron ()
	Returns the number of electrons.
RefSymmSCMatrix	density ()
	Returns the SO density.
int	spin_polarized ()
	Return 1 if the alpha density is not equal to the beta density.
int	gradient_implemented () const
int	value_implemented () const
	Information about the availability of values, gradients, and hessians.
void	symmetry_changed ()
	Call this if you have changed the molecular symmetry of the molecule contained by this MolecularEnergy.
void	obsolete ()
	Marks all results as being out of date. More...
void	print (std::ostream &o=ExEnv::out()) const
	Print information about the object.
Protected Methods
void	init_variables ()
void	compute ()
	Recompute at least the results that have compute true and are not already computed. More...
void	eigen (RefDiagSCMatrix &vals, RefSCMatrix &vecs, RefDiagSCMatrix &occs)
void	compute_hsos_v1 ()
distsize_t	compute_v2_memory (int ni, int nfuncmax, int nbfme, int nshell, int ndocc, int nsocc, int nvir, int nproc)
void	compute_hsos_v2 ()
void	compute_hsos_v2_lb ()
int	compute_cs_batchsize (int mem_static, int nocc_act)
distsize_t	compute_cs_dynamic_memory (int ni, int nocc_act)
int	make_cs_gmat (RefSymmSCMatrix &Gmat, double *DPmat)
int	make_cs_gmat_new (RefSymmSCMatrix &Gmat, const RefSymmSCMatrix &DPmat)
void	form_max_dens (double *DPmat, signed char *maxp)
int	init_cs_gmat ()
void	done_cs_gmat ()
int	make_g_d_nor (RefSymmSCMatrix &Gmat, double *DPmat, const double *mgdbuff)
void	cs_cphf (double **scf_vector, double *Laj, double *eigval, RefSCMatrix &P2aj)
void	s2pdm_contrib (const double *intderbuf, double *PHF, double *P2AO, double **hf_ginter, double **ginter)
void	hcore_cs_grad (double *PHF, double *PMP2, double **hf_ginter, double **ginter)
void	overlap_cs_grad (double *WHF, double *WMP2, double **hf_ginter, double **ginter)
void	compute_cs_grad ()
Protected Attributes
Ref<SCF>	reference_
Ref<MemoryGrp>	mem
int	nfzc
int	nfzv
unsigned int	mem_alloc
double	cphf_epsilon_
int	eliminate_in_gmat_
const double*	intbuf_
Ref<TwoBodyInt>	tbint_
Ref<TwoBodyInt>*	tbints_
Ref<TwoBodyDerivInt>*	tbintder_
int	nbasis
int	noso
Ref<MessageGrp>	msg_
int	nvir
int	nocc
int	nsocc
Ref<ThreadGrp>	thr_
int	dynamic_
int	max_norb_
int*	symorb_irrep_
int*	symorb_num_
char*	method_
char*	algorithm_
int	do_d1_
int	do_d2_
int	nfuncmax
double	hf_energy_
RefSCVector	hf_gradient_
double	restart_ecorr_
int	restart_orbital_v1_
int	restart_orbital_memgrp_

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Detailed Description

The MBPT2 class implements several second-order perturbation theory methods.

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Constructor & Destructor Documentation

MBPT2::MBPT2 ( const Ref< KeyVal > & )

The KeyVal constructor. reference This gives the reference wavefunction. It must be an object of type CLSCF for closed-shell molecules and HSOSSCF for open-shell molecules. The is no default. nfzc The number of frozen core orbitals. The default is 0. If no atoms have an atomic number greater than 30, then the number of orbitals to be frozen can be automatically determined by specifying nfzc = auto. nfzv The number of frozen virtual orbitals. The default is 0. memory The amount of memory, in bytes, that each processor may use. method This gives a string that must take on one of the values below. The default is mp for closed-shell systems and zapt for open-shell systems. mp Use M\o{}ller-Plesset perturbation theory. This is only valid for closed-shell systems. Energies and gradients can be computed with this method. opt1 Use the OPT1 variant of open-shell perturbation theory. Only energies can be computed for open-shell systems. opt2 Use the OPT2 variant of open-shell perturbation theory. Only energies can be computed for open-shell systems. zapt Use the ZAPT variant of open-shell perturbation theory. Only energies can be computed for open-shell systems. algorithm This gives a string that must take on one of the values given below. The default is memgrp for closed-shell systems. For open-shell systems v1 is used for a small number of processors and v2 is used otherwise. memgrp Use the distributed shared memory algorithm (which uses a MemoryGrp object). This is only valid for MP2 energies and gradients. v1 Use algorithm V1. Only energies can be computed. The maximum number of processors that can be utilized is the number of virtual orbitals. This algorithm computes few integrals than the others, but has higher communication requirements. v2 Use algorithm V2. Only energies can be computed. The maximum number of processors that can be utilized is the number of shells. v2lb Use a modified V2 algorithm that may compute more two electron integrals, but may get better load balance on the part of the calculation. Only energies can be computed. This is recommended only for computations involving large molecules (where the transformation is dominant) on very many processors (approaching the number of shells). The v1 and v2 algorithms are discussed in Ida M. B. Nielsen and Edward T. Seidl, J. Comp. Chem. 16, 1301 (1995). The memgrp algorithm is discussed in Ida M. B. Nielsen, Chem. Phys. Lett. 255, 210 (1996). memorygrp A MemoryGrp object is used by the memgrp algorithm. If this is not given the program will try to find an appropriate default.

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Member Function Documentation

void MBPT2::compute ( ) [protected, virtual]

Recompute at least the results that have compute true and are not already computed. This should only be called by Result's members. Reimplemented from Compute.

void MBPT2::obsolete ( ) [virtual]

Marks all results as being out of date. Any subsequent access to results will cause Compute::compute() to be called. Reimplemented from Wavefunction.

void MBPT2::save_data_state ( StateOut & s ) [virtual]

Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. This must be implemented by the derived class if the class has data. Reimplemented from Wavefunction.

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

• mbpt.h

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