sc_MP2R12Energy - Man Page

Class MP2R12Energy is the object that computes and maintains MP2-R12 energies.

Synopsis

#include <mp2r12_energy.h>

Inherits sc::SavableState.

Public Member Functions

MP2R12Energy (StateIn &)
MP2R12Energy (Ref< R12IntEval > &r12eval, LinearR12::StandardApproximation stdapp, int debug)
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.
void obsolete ()
void print (std::ostream &o=ExEnv::out0()) const
Print the object.
void print_pair_energies (bool spinadapted, std::ostream &so=ExEnv::out0())
Ref< R12IntEval > r12eval () const
LinearR12::StandardApproximation stdapp () const
bool gbc () const
Returns whether Generalized Brillouin Condition (GBC) was used in evaluation of the MP2-R12 intermediates.
bool ebc () const
Returns whether Extended Brillouin Condition (EBC) was used in evaluation of the MP2-R12 intermediates and the MP2-R12 energy.
void set_debug (int debug)
int get_debug () const
RefSCDimension dim_aa () const
RefSCDimension dim_ab () const
RefSCDimension dim_s () const
RefSCDimension dim_t () const
void compute ()
Computes the first-order R12 wave function and MP2-R12 energy.
double compute_pair_function_aa (int ij, const SCVector3 &r1, const SCVector3 &r2)
Computes the value of the alpha-alpha pair function ij when electrons 1 and 2 reside at r1 and r2.
double compute_pair_function_ab (int ij, const SCVector3 &r1, const SCVector3 &r2)
Computes the value of the alpha-beta pair function ij when electrons 1 and 2 reside at r1 and r2.
void compute_pair_function_aa (int ij, const Ref< TwoBodyGrid > &tbgrid)
Computes values of the alpha-alpha pair function ij on tbgrid.
void compute_pair_function_ab (int ij, const Ref< TwoBodyGrid > &tbgrid)
Computes values of the alpha-beta pair function ij on tbgrid.
RefSCVector emp2_aa () const
Returns the vector of MP2 alpha-alpha pair energies.
RefSCVector emp2_ab () const
Returns the vector of MP2 alpha-beta pair energies.
RefSCVector er12_aa () const
Returns the vector of R12 corrections to MP2-R12 alpha-alpha pair energies.
RefSCVector er12_ab () const
Returns the vector of R12 correction to MP2-R12 alpha-beta pair energies.
RefSCVector emp2r12_aa () const
Returns the vector of MP2-R12 alpha-alpha pair energies.
RefSCVector emp2r12_ab () const
Returns the vector of MP2-R12 alpha-beta pair energies.
double energy ()
Returns total MP2-R12 correlation energy.
RefSCMatrix C_aa ()
Returns the matrix of amplitudes of alpha-alpha r12-multiplied occupied orbital pairs in the first-order pair function.
RefSCMatrix C_ab ()
Returns the matrix of amplitudes of alpha-beta r12-multiplied occupied orbital pairs in the first-order pair function.
RefSCMatrix T2_aa ()
Returns the matrix of amplitudes of alpha-alpha virtuals orbital pairs in the first-order pair function.
RefSCMatrix T2_ab ()
Returns the matrix of amplitudes of alpha-beta virtuals orbital pairs in the first-order pair function.

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.
virtual 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.

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.
virtual void print (std::ostream &=ExEnv::out0()) const
Print the object.

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.

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)

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 &)

Detailed Description

Class MP2R12Energy is the object that computes and maintains MP2-R12 energies.

Member Function Documentation

void sc::MP2R12Energy::print (std::ostream & = ExEnv::out0()) const [virtual]

Print the object.

Reimplemented from sc::DescribedClass.

void sc::MP2R12Energy::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::SavableState.

Author

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Info

Thu Jan 19 2023 Version 2.3.1 MPQC