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NAME
sc::MBPT2 - The MBPT2 class implements several second-order perturbation theory methods.
SYNOPSIS
#include <mbpt.h>
Inherits sc::Wavefunction.
Inherited by sc::MBPT2_R12.
Public Member Functions
MBPT2 (StateIn &)
MBPT2 (const Ref< KeyVal > &)
The KeyVal constructor.
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.
Ref< SCF > ref ()
double ref_energy ()
double corr_energy ()
RefSCVector ref_energy_gradient ()
RefSCVector corr_energy_gradient ()
int nelectron ()
Returns the number of electrons.
int nfzcore () const
int nfzvirt () const
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Marks all results as being out of date.
void print (std::ostream &o=ExEnv::out0()) const
Print information about the object.
Public Member Functions inherited from sc::Wavefunction
Wavefunction (StateIn &)
Wavefunction (const Ref< KeyVal > &)
The KeyVal constructor.
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.
double density (const SCVector3 &)
double density_gradient (const SCVector3 &, double *)
double natural_orbital (const SCVector3 &r, int iorb)
double natural_orbital_density (const SCVector3 &r, int orb, double *orbval=0)
double orbital (const SCVector3 &r, int iorb, const RefSCMatrix &orbs)
double orbital_density (const SCVector3 &r, int iorb, const RefSCMatrix &orbs, double
*orbval=0)
double charge ()
Returns the charge.
virtual RefSymmSCMatrix ao_density ()
Returns the AO density.
virtual RefSCMatrix natural_orbitals ()
Returns the natural orbitals.
virtual RefDiagSCMatrix natural_density ()
Returns the natural density (a diagonal matrix).
virtual RefSymmSCMatrix alpha_density ()
Return alpha electron densities in the SO basis.
virtual RefSymmSCMatrix beta_density ()
Return beta electron densities in the SO basis.
virtual RefSymmSCMatrix alpha_ao_density ()
Return alpha electron densities in the AO basis.
virtual RefSymmSCMatrix beta_ao_density ()
Return beta electron densities in the AO basis.
virtual RefSCMatrix nao (double *atom_charges=0)
returns the ao to nao transformation matrix
virtual RefSymmSCMatrix overlap ()
Returns the SO overlap matrix.
virtual RefSymmSCMatrix core_hamiltonian ()
Returns the SO core Hamiltonian.
virtual double nuclear_repulsion_energy ()
Returns the nuclear repulsion energy.
void nuclear_repulsion_energy_gradient (double *g)
Computes the nuclear repulsion gradient.
virtual void nuclear_repulsion_energy_gradient (double **g)
Computes the nuclear repulsion gradient.
RefSCDimension ao_dimension ()
Atomic orbital dimension.
RefSCDimension so_dimension ()
Symmetry adapted orbital dimension.
RefSCDimension oso_dimension ()
Orthogonalized symmetry adapted orbital dimension.
Ref< SCMatrixKit > basis_matrixkit ()
Matrix kit for AO, SO, orthogonalized SO, and MO dimensioned matrices.
Ref< Molecule > molecule () const
Returns the Molecule.
Ref< GaussianBasisSet > basis () const
Returns the basis set.
Ref< GaussianBasisSet > atom_basis () const
Returns the basis set describing the nuclear charge distributions.
const double * atom_basis_coef () const
Returns the coefficients of the nuclear charge distribution basis functions.
Ref< Integral > integral ()
Returns the integral evaluator.
void symmetry_changed ()
Call this if you have changed the molecular symmetry of the molecule contained by this
MolecularEnergy.
RefSCMatrix so_to_orthog_so ()
Returns a matrix which does the default transform from SO's to orthogonal SO's.
RefSCMatrix so_to_orthog_so_inverse ()
Returns the inverse of the transformation returned by so_to_orthog_so.
OverlapOrthog::OrthogMethod orthog_method () const
Returns the orthogonalization method.
void set_orthog_method (const OverlapOrthog::OrthogMethod &)
(Re)Sets the orthogonalization method and makes this obsolete
double lindep_tol () const
Returns the tolerance for linear dependencies.
void set_lindep_tol (double)
Re(Sets) the tolerance for linear dependencies.
void obsolete ()
Marks all results as being out of date.
void print (std::ostream &=ExEnv::out0()) const
Print information about the object.
Public Member Functions inherited from sc::MolecularEnergy
MolecularEnergy (const MolecularEnergy &)
MolecularEnergy (const Ref< KeyVal > &)
The KeyVal constructor.
MolecularEnergy (StateIn &)
void set_checkpoint ()
Set up checkpointing.
void set_checkpoint_file (const char *)
void set_checkpoint_freq (int freq)
bool if_to_checkpoint () const
Check if need to checkpoint.
const char * checkpoint_file () const
int checkpoint_freq () const
MolecularEnergy & operator= (const MolecularEnergy &)
virtual double energy ()
A wrapper around value();.
virtual RefSCDimension moldim () const
void guess_hessian (RefSymmSCMatrix &)
Compute a quick, approximate hessian.
RefSymmSCMatrix inverse_hessian (RefSymmSCMatrix &)
RefSymmSCMatrix hessian ()
If a molecule hessian object is given, it will be used to provide a hessian.
int hessian_implemented () const
void set_x (const RefSCVector &)
Set and retrieve the coordinate values.
RefSCVector get_cartesian_x ()
Return the cartesian coordinates.
RefSCVector get_cartesian_gradient ()
Return the cartesian gradient.
RefSymmSCMatrix get_cartesian_hessian ()
Return the cartesian hessian.
Ref< MolecularCoor > molecularcoor ()
Ref< NonlinearTransform > change_coordinates ()
An optimizer can call change coordinates periodically to give the function an
opportunity to change its coordinate system.
void print_natom_3 (const RefSCVector &, const char *t=0, std::ostream &o=ExEnv::out0())
const
Nicely print n x 3 data that are stored in a vector.
void print_natom_3 (double **, const char *t=0, std::ostream &o=ExEnv::out0()) const
void print_natom_3 (double *, const char *t=0, std::ostream &o=ExEnv::out0()) const
Public Member Functions inherited from sc::Function
virtual RefSCVector gradient ()
int gradient_needed () const
int do_gradient (int)
virtual void set_desired_gradient_accuracy (double)
virtual double actual_gradient_accuracy () const
virtual double desired_gradient_accuracy () const
AccResultRefSCVector & gradient_result ()
int hessian_needed () const
int do_hessian (int)
virtual void set_desired_hessian_accuracy (double)
virtual double actual_hessian_accuracy () const
virtual double desired_hessian_accuracy () const
AccResultRefSymmSCMatrix & hessian_result ()
RefSCVector get_x () const
const RefSCVector & get_x_no_copy () const
Function (StateIn &)
Function (const Function &)
Function (const Ref< KeyVal > &, double funcacc=DBL_EPSILON, double gradacc=DBL_EPSILON,
double hessacc=DBL_EPSILON)
The keyval constructor reads the following keywords:
Function & operator= (const Function &)
Ref< SCMatrixKit > matrixkit () const
Return the SCMatrixKit used to construct vectors and matrices.
RefSCDimension dimension () const
Return the SCDimension of the problem.
virtual double value ()
Return the value of the function.
int value_needed () const
Returns nonzero if the current value is not up-to-date.
int do_value (int)
If passed a nonzero number, compute the value the next time compute() is called.
AccResultdouble & value_result ()
virtual void set_desired_value_accuracy (double)
Set the accuracy to which the value is to be computed.
virtual double actual_value_accuracy () const
Return the accuracy with which the value has been computed.
virtual double desired_value_accuracy () const
Return the accuracy with which the value is to be computed.
Public Member Functions inherited from sc::SavableState
SavableState & operator= (const SavableState &)
void save_state (StateOut &)
Save the state of the object as specified by the StateOut object.
void save_object_state (StateOut &)
This can be used for saving state when the exact type of the object is known for both
the save and the restore.
virtual void save_vbase_state (StateOut &)
Save the virtual bases for the object.
Public Member Functions inherited from sc::DescribedClass
DescribedClass (const DescribedClass &)
DescribedClass & operator= (const DescribedClass &)
ClassDesc * class_desc () const throw ()
This returns the unique pointer to the ClassDesc corresponding to the given type_info
object.
const char * class_name () const
Return the name of the object's exact type.
int class_version () const
Return the version of the class.
Public Member Functions inherited from sc::RefCount
int lock_ptr () const
Lock this object.
int unlock_ptr () const
Unlock this object.
void use_locks (bool inVal)
start and stop using locks on this object
refcount_t nreference () const
Return the reference count.
refcount_t reference ()
Increment the reference count and return the new count.
refcount_t dereference ()
Decrement the reference count and return the new count.
int managed () const
void unmanage ()
Turn off the reference counting mechanism for this object.
int managed () const
Return 1 if the object is managed. Otherwise return 0.
Public Member Functions inherited from sc::Identity
Identifier identifier ()
Return the Identifier for this argument.
Protected Member Functions
void init_variables ()
void compute ()
Recompute at least the results that have compute true and are not already computed.
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 (size_t 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 Member Functions inherited from sc::Wavefunction
double min_orthog_res ()
double max_orthog_res ()
void copy_orthog_info (const Ref< Wavefunction > &)
Protected Member Functions inherited from sc::MolecularEnergy
void failure (const char *)
virtual void set_energy (double)
This is just a wrapper around set_value().
virtual void set_gradient (RefSCVector &)
These are passed gradients and hessian in cartesian coordinates.
virtual void set_hessian (RefSymmSCMatrix &)
void x_to_molecule ()
void molecule_to_x ()
Protected Member Functions inherited from sc::Function
virtual void set_value (double)
virtual void set_matrixkit (const Ref< SCMatrixKit > &)
Set the SCMatrixKit that should be used to construct the requisite vectors and
matrices.
virtual void set_dimension (const RefSCDimension &)
virtual void set_actual_value_accuracy (double)
virtual void set_actual_gradient_accuracy (double)
virtual void set_actual_hessian_accuracy (double)
RefSCVector & get_x_reference ()
Get read/write access to the coordinates for modification.
void do_change_coordinates (const Ref< NonlinearTransform > &)
Change the coordinate system and apply the given transform to intermediates matrices
and vectors.
Protected Member Functions inherited from sc::SavableState
SavableState (const SavableState &)
SavableState (StateIn &)
Each derived class StateIn CTOR handles the restore corresponding to calling
save_object_state, save_vbase_state, and save_data_state listed above.
Protected Member Functions inherited from sc::RefCount
RefCount (const RefCount &)
RefCount & operator= (const RefCount &)
Protected Attributes
Ref< SCF > reference_
Ref< MemoryGrp > mem
int nfzc
int nfzv
size_t 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_
double print_percent_
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_
Protected Attributes inherited from sc::Wavefunction
int debug_
Protected Attributes inherited from sc::MolecularEnergy
Ref< PointGroup > initial_pg_
int print_molecule_when_changed_
Protected Attributes inherited from sc::Function
Ref< SCMatrixKit > matrixkit_
Used to construct new matrices.
RefSCVector x_
The variables.
RefSCDimension dim_
The dimension of x_.
AccResultdouble value_
The value of the function at x_.
AccResultRefSCVector gradient_
The gradient at x_.
AccResultRefSymmSCMatrix hessian_
The hessian at x_.
Additional Inherited Members
Static Public Member Functions inherited from sc::SavableState
static void save_state (SavableState *s, StateOut &)
static SavableState * restore_state (StateIn &si)
Restores objects saved with save_state.
static SavableState * key_restore_state (StateIn &si, const char *keyword)
Like restore_state, but keyword is used to override values while restoring.
static SavableState * dir_restore_state (StateIn &si, const char *objectname, const char
*keyword=0)
Detailed Description
The MBPT2 class implements several second-order perturbation theory methods.
Constructor & Destructor Documentation
sc::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/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 $O(n_thrm{basis}^5)$ 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.
Member Function Documentation
void sc::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.
Implements sc::Compute.
Reimplemented in sc::MBPT2_R12.
RefSymmSCMatrix sc::MBPT2::density () [virtual]
Returns the SO density.
Implements sc::Wavefunction.
Reimplemented in sc::MBPT2_R12.
int sc::MBPT2::gradient_implemented () const [virtual]
Reimplemented from sc::Function.
int sc::MBPT2::nelectron () [virtual]
Returns the number of electrons.
Implements sc::Wavefunction.
void sc::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 sc::Compute.
Reimplemented in sc::MBPT2_R12.
void sc::MBPT2::print (std::ostream & = ExEnv::out0()) const [virtual]
Print information about the object.
Reimplemented from sc::MolecularEnergy.
Reimplemented in sc::MBPT2_R12.
void sc::MBPT2::save_data_state (StateOut &) [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 sc::Function.
Reimplemented in sc::MBPT2_R12.
int sc::MBPT2::spin_polarized () [virtual]
Return 1 if the alpha density is not equal to the beta density.
Implements sc::Wavefunction.
void sc::MBPT2::symmetry_changed () [virtual]
Call this if you have changed the molecular symmetry of the molecule contained by this
MolecularEnergy.
Reimplemented from sc::MolecularEnergy.
int sc::MBPT2::value_implemented () const [virtual]
Information about the availability of values, gradients, and hessians.
Reimplemented from sc::Function.
Reimplemented in sc::MBPT2_R12.
Author
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