MPQC  3.0.0-alpha
sc::MBPT2 Class Reference

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

#include <chemistry/qc/mbpt/mbpt.h>

Inheritance diagram for sc::MBPT2:
sc::Wavefunction sc::MolecularEnergy sc::Function sc::SavableState sc::Compute sc::DescribedClass sc::RefCount sc::MBPT2_R12

Public Member Functions

 MBPT2 (StateIn &)
 
 MBPT2 (const Ref< KeyVal > &)
 The KeyVal constructor. More...
 
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< SCFref ()
 
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.
 
double magnetic_moment () const
 Computes the S (or J) magnetic moment of the target state(s), in units of $ \hbar/2 $. More...
 
bool analytic_gradient_implemented () const
 must overload this in a derived class if analytic gradient can be computed More...
 
int value_implemented () const
 
void set_desired_value_accuracy (double)
 set the value accuracy
 
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 Marks all results as being out of date.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::out0()) const
 Print information about the object.
 
- Public Member Functions inherited from sc::Wavefunction
 Wavefunction (StateIn &)
 
 Wavefunction (const Ref< KeyVal > &)
 The KeyVal constructor. More...
 
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...
 
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)
 
void orbitals (const SCVector3 &r, const RefSCMatrix &orbs, RefSCVector &values)
 
double orbital_density (const SCVector3 &r, int iorb, const RefSCMatrix &orbs, double *orbval=0)
 
double total_charge () const
 Returns the total charge of the system.
 
virtual RefSymmSCMatrix ao_density ()
 Returns the AO density.
 
virtual RefSCMatrix natural_orbitals ()
 Returns the natural orbitals, in SO basis.
 
virtual RefDiagSCMatrix natural_density ()
 Returns the natural density (a diagonal matrix).
 
int spin_polarized ()
 Return 1 if the magnetic moment != 0.
 
int dk () const
 Returns the level the of the Douglas-Kroll approximation.
 
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_for_basis (const Ref< GaussianBasisSet > &bas, const Ref< GaussianBasisSet > &pbas=0)
 Returns the SO core Hamiltonian in the given basis and momentum basis. More...
 
virtual RefSymmSCMatrix core_hamiltonian ()
 Returns the SO core Hamiltonian.
 
RefSymmSCMatrix core_hamiltonian_nr (const Ref< GaussianBasisSet > &bas)
 
virtual double nuclear_repulsion_energy ()
 Returns the nuclear repulsion energy. More...
 
void nuclear_repulsion_energy_gradient (double *g)
 Computes the nuclear repulsion gradient. More...
 
virtual void nuclear_repulsion_energy_gradient (double **g)
 Computes the nuclear repulsion gradient. More...
 
RefSCDimension ao_dimension ()
 Atomic orbital dimension.
 
RefSCDimension so_dimension ()
 Symmetry adapted orbital dimension.
 
RefSCDimension oso_dimension ()
 Orthogonalized symmetry adapted orbital dimension.
 
Ref< SCMatrixKitbasis_matrixkit ()
 Matrix kit for AO, SO, orthogonalized SO, and MO dimensioned matrices.
 
Ref< Moleculemolecule () const
 Returns the Molecule.
 
Ref< GaussianBasisSetbasis () const
 Returns the basis set.
 
Ref< GaussianBasisSetmomentum_basis () const
 Returns the basis used for p^2 in the DK correction.
 
Ref< GaussianBasisSetatom_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< Integralintegral ()
 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. More...
 
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.
 
virtual void set_orthog_method (const OverlapOrthog::OrthogMethod &)
 (Re)Sets the orthogonalization method and makes this obsolete. More...
 
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. More...
 
void print (std::ostream &=ExEnv::out0()) const
 Print information about the object.
 
void writeorbitals ()
 output orbitals to some files to facilitate plotting, with the help of the WriteOrbital class.
 
- Public Member Functions inherited from sc::MolecularEnergy
 MolecularEnergy (const MolecularEnergy &)
 
 MolecularEnergy (const Ref< KeyVal > &)
 The KeyVal constructor. More...
 
 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
 
MolecularEnergyoperator= (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 &)
 
int gradient_implemented () const
 Reports whether gradient is implemented either analytically or using MolecularGradient object. More...
 
int hessian_implemented () const
 Reports whether hessian is implemented either analytically or using MolecularHessian object. More...
 
void set_desired_gradient_accuracy (double acc)
 These functions overload their Function counterparts. More...
 
void set_desired_hessian_accuracy (double acc)
 
void set_molhess (const Ref< MolecularHessian > &molhess)
 Use this function to provide MolecularHessian object that will be used to compute hessian. More...
 
const Ref< MolecularHessian > & molhess () const
 
RefSymmSCMatrix hessian ()
 Will throw if hessian_implemented() returns 0.
 
void set_molgrad (const Ref< MolecularGradient > &molgrad)
 Use this function to provide MolecularGradient object that will be used to compute gradient. More...
 
const Ref< MolecularGradient > & molgrad () const
 
RefSCVector gradient ()
 Will throw if gradient_implemented() returns 0.
 
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< MolecularCoormolecularcoor ()
 
Ref< NonlinearTransformchange_coordinates ()
 An optimizer can call change coordinates periodically to give the function an opportunity to change its coordinate system. More...
 
virtual void purge ()
 This function purges any caches of data in MolecularEnergy. More...
 
const RefSCVectorelectric_field () const
 returns the electric field vector
 
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
int gradient_needed () const
 
int do_gradient (int)
 
virtual double actual_gradient_accuracy () const
 
virtual double desired_gradient_accuracy () const
 
AccResultRefSCVectorgradient_result ()
 
int hessian_needed () const
 
int do_hessian (int)
 
virtual double actual_hessian_accuracy () const
 
virtual double desired_hessian_accuracy () const
 
AccResultRefSymmSCMatrixhessian_result ()
 
virtual bool desired_value_accuracy_set_to_default () const
 
virtual bool desired_gradient_accuracy_set_to_default () const
 
virtual bool desired_hessian_accuracy_set_to_default () const
 
RefSCVector get_x () const
 
const RefSCVectorget_x_no_copy () const
 
void print_desired_accuracy (std::ostream &=ExEnv::out0()) const
 similar to print(), but only prins desired accuracies
 
virtual bool throw_if_tolerance_exceeded () const
 Overridden Compute member.
 
 Function ()
 
 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: More...
 
virtual ~Function ()
 
Functionoperator= (const Function &)
 
Ref< SCMatrixKitmatrixkit () 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. More...
 
AccResultdoublevalue_result ()
 
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
SavableStateoperator= (const SavableState &)
 
void save_state (StateOut &)
 Save the state of the object as specified by the StateOut object. More...
 
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. More...
 
virtual void save_vbase_state (StateOut &)
 Save the virtual bases for the object. More...
 
- Public Member Functions inherited from sc::DescribedClass
 DescribedClass (const DescribedClass &)
 
DescribedClassoperator= (const DescribedClass &)
 
ClassDescclass_desc () const MPQC__NOEXCEPT
 This returns the unique pointer to the ClassDesc corresponding to the given type_info object. More...
 
const char * class_name () const
 Return the name of the object's exact type.
 
int class_version () const
 Return the version of the class.
 
Ref< DescribedClassref ()
 Return this object wrapped up in a Ref smart pointer. More...
 
- Public Member Functions inherited from sc::RefCount
size_t identifier () const
 Return the unique identifier for this object that can be compared for different objects of different types. More...
 
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. More...
 

Protected Member Functions

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 (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. More...
 
virtual void set_hessian (RefSymmSCMatrix &)
 
void x_to_molecule ()
 
void molecule_to_x ()
 
virtual bool analytic_hessian_implemented () const
 must overload this in a derived class if analytic hessian can be computed More...
 
- 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)
 
RefSCVectorget_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. More...
 
- Protected Member Functions inherited from sc::RefCount
 RefCount (const RefCount &)
 
RefCountoperator= (const RefCount &)
 

Static Protected Member Functions

static double ref_to_mp2_acc ()
 

Protected Attributes

Ref< SCFreference_
 
Ref< MemoryGrpmem
 
int nfzc
 
int nfzv
 
size_t mem_alloc
 
double cphf_epsilon_
 
int eliminate_in_gmat_
 
const double * intbuf_
 
Ref< TwoBodyInttbint_
 
Ref< TwoBodyInt > * tbints_
 
Ref< TwoBodyDerivInt > * tbintder_
 
int nbasis
 
int noso
 
Ref< MessageGrpmsg_
 
int nvir
 
int nocc
 
int nsocc
 
Ref< ThreadGrpthr_
 
int dynamic_
 
double print_percent_
 
int max_norb_
 
int * symorb_irrep_
 
int * symorb_num_
 
std::string method_
 
std::string 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
ResultRefSCMatrix natural_orbitals_
 
ResultRefDiagSCMatrix natural_density_
 
Ref< GaussianBasisSetgbs_
 
int debug_
 
- Protected Attributes inherited from sc::MolecularEnergy
Ref< PointGroupinitial_pg_
 
int print_molecule_when_changed_
 
- Protected Attributes inherited from sc::Function
Ref< SCMatrixKitmatrixkit_
 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_.
 
bool desired_value_accuracy_set_to_default_
 
bool desired_gradient_accuracy_set_to_default_
 
bool desired_hessian_accuracy_set_to_default_
 
bool throw_if_tolerance_exceeded_
 

Additional Inherited Members

- Static Public Member Functions inherited from sc::Wavefunction
static void orbitals (const Ref< OrbitalSpace > &orbs, const std::vector< SCVector3 > &r, std::vector< double > &values)
 
- Static Public Member Functions inherited from sc::SavableState
static void save_state (SavableState *s, StateOut &)
 
static SavableStaterestore_state (StateIn &si)
 Restores objects saved with save_state. More...
 
static SavableStatekey_restore_state (StateIn &si, const char *keyword)
 Like restore_state, but keyword is used to override values while restoring.
 
static SavableStatedir_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

◆ MBPT2()

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 Møller-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 $O(n_\mathrm{basis}^5)$ 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.

dynamic

This boolean keyword specifies whether dynamic load balancing is used. The default is false.

Member Function Documentation

◆ analytic_gradient_implemented()

bool sc::MBPT2::analytic_gradient_implemented ( ) const
virtual

must overload this in a derived class if analytic gradient can be computed

Returns
true (analytic gradient is available) or false (analytic gradient is not available, default)

Reimplemented from sc::MolecularEnergy.

Reimplemented in sc::MBPT2_R12.

◆ compute()

void sc::MBPT2::compute ( )
protectedvirtual

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.

◆ magnetic_moment()

double sc::MBPT2::magnetic_moment ( ) const
virtual

Computes the S (or J) magnetic moment of the target state(s), in units of $ \hbar/2 $.

Can be evaluated from density and overlap, as;

(this->alpha_density() * this-> overlap()).trace() -
(this->beta_density() * this-> overlap()).trace()

but derived Wavefunction may have this value as user input.

Returns
the magnetic moment

Reimplemented from sc::Wavefunction.

◆ obsolete()

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.

◆ save_data_state()

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::MolecularEnergy.

Reimplemented in sc::MBPT2_R12.

◆ value_implemented()

int sc::MBPT2::value_implemented ( ) const
virtual
Returns
1 (value implemented) or 0 (value not implemented, default). Must be overridden for the class to be useful.

Reimplemented from sc::Function.

Reimplemented in sc::MBPT2_R12.


The documentation for this class was generated from the following file:
sc::Wavefunction::beta_density
virtual RefSymmSCMatrix beta_density()
Return beta electron densities in the SO basis.
sc::Wavefunction::alpha_density
virtual RefSymmSCMatrix alpha_density()
Return alpha electron densities in the SO basis.
sc::Wavefunction::overlap
virtual RefSymmSCMatrix overlap()
Returns the SO overlap matrix.

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