GSP
Quick Navigator

Search Site

Unix VPS
A - Starter
B - Basic
C - Preferred
D - Commercial
MPS - Dedicated
Previous VPSs
* Sign Up! *

Support
Contact Us
Online Help
Handbooks
Domain Status
Man Pages

FAQ
Virtual Servers
Pricing
Billing
Technical

Network
Facilities
Connectivity
Topology Map

Miscellaneous
Server Agreement
Year 2038
Credits
 

USA Flag

 

 

Man Pages


Manual Reference Pages  -  SC_MP2R12ENERGY (3)

NAME

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

CONTENTS

Synopsis

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.

    Additional Inherited Members

Detailed Description

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

Member Function Documentation

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

Generated automatically by Doxygen for MPQC from the source code.

Search for    or go to Top of page |  Section 3 |  Main Index


Version 2.3.1 SC::MP2R12ENERGY (3) Sun Apr 3 2016

Powered by GSP Visit the GSP FreeBSD Man Page Interface.
Output converted with manServer 1.07.