Psi4
Classes | Public Member Functions | Protected Member Functions | Protected Attributes | List of all members
psi::fnocc::CoupledCluster Class Reference

#include <ccsd.h>

Inheritance diagram for psi::fnocc::CoupledCluster:
psi::Wavefunction psi::fnocc::CoupledPair psi::fnocc::DFCoupledCluster

Classes

struct  CCTask
 cc/qci/mp task More...
 
struct  CCTaskParams
 task parameters - not used currently More...
 

Public Member Functions

 CoupledCluster (std::shared_ptr< Wavefunction > reference_wavefunction, Options &options)
 
 ~CoupledCluster ()
 
double compute_energy ()
 Compute energy. Subclasses override this function to compute its energy. More...
 
- Public Member Functions inherited from psi::Wavefunction
 Wavefunction (std::shared_ptr< Molecule > molecule, std::shared_ptr< BasisSet > basis, Options &options)
 Constructor for an entirely new wavefunction with an existing basis. More...
 
 Wavefunction (std::shared_ptr< Molecule > molecule, std::shared_ptr< BasisSet > basis)
 Constructor for an entirely new wavefunction with an existing basis and global options. More...
 
 Wavefunction (Options &options)
 Blank constructor for derived classes. More...
 
void shallow_copy (SharedWavefunction other)
 
void shallow_copy (const Wavefunction *other)
 
void deep_copy (SharedWavefunction other)
 
void deep_copy (const Wavefunction *other)
 
std::shared_ptr< Wavefunctionc1_deep_copy (std::shared_ptr< BasisSet > basis)
 
virtual ~Wavefunction ()
 
virtual SharedMatrix compute_gradient ()
 Compute gradient. Subclasses override this function to compute the gradient. More...
 
virtual SharedMatrix compute_hessian ()
 Compute Hessian. Subclasses override this function to compute the Hessian. More...
 
bool same_a_b_orbs () const
 Is this a restricted wavefunction? More...
 
bool same_a_b_dens () const
 
Dimension map_irreps (const Dimension &dimpi)
 
std::shared_ptr< Moleculemolecule () const
 Returns the molecule object that pertains to this wavefunction. More...
 
std::shared_ptr< PSIOpsio () const
 
Optionsoptions () const
 
std::shared_ptr< IntegralFactoryintegral () const
 An integral factory with basisset() on each center. More...
 
std::shared_ptr< BasisSetbasisset () const
 Returns the basis set object that pertains to this wavefunction. More...
 
std::shared_ptr< SOBasisSetsobasisset () const
 Returns the SO basis set object that pertains to this wavefunction. More...
 
std::shared_ptr< BasisSetget_basisset (std::string label)
 Getters and setters for other basis sets. More...
 
void set_basisset (std::string label, std::shared_ptr< BasisSet > basis)
 
bool basisset_exists (std::string label)
 
std::shared_ptr< MatrixFactorymatrix_factory () const
 Returns the MatrixFactory object that pertains to this wavefunction. More...
 
std::shared_ptr< Wavefunctionreference_wavefunction () const
 Returns the reference wavefunction. More...
 
void set_reference_wavefunction (const std::shared_ptr< Wavefunction > wfn)
 Sets the reference wavefunction. More...
 
bool density_fitted () const
 Returns whether this wavefunction was obtained using density fitting or not. More...
 
int get_print () const
 Returns the print level. More...
 
const Dimensiondoccpi () const
 Returns the DOCC per irrep array. More...
 
const Dimensionsoccpi () const
 Returns the SOCC per irrep array. More...
 
const Dimensionnsopi () const
 Returns the number of SOs per irrep array. More...
 
const Dimensionnmopi () const
 Returns the number of MOs per irrep array. More...
 
const Dimensionnalphapi () const
 Returns the number of alpha electrons per irrep array. More...
 
const Dimensionnbetapi () const
 Returns the number of beta electrons per irrep array. More...
 
const Dimensionfrzcpi () const
 Returns the frozen core orbitals per irrep array. More...
 
const Dimensionfrzvpi () const
 Returns the frozen virtual orbitals per irrep array. More...
 
void set_doccpi (const Dimension &doccpi)
 
void set_soccpi (const Dimension &soccpi)
 
void set_frzvpi (const Dimension &frzvpi)
 Sets the frozen virtual orbitals per irrep array. More...
 
int nfrzc () const
 Return the number of frozen core orbitals. More...
 
int nalpha () const
 Return the number of alpha electrons. More...
 
int nbeta () const
 Return the number of beta electrons. More...
 
int nso () const
 Returns the number of SOs. More...
 
int nmo () const
 Returns the number of MOs. More...
 
int nirrep () const
 Returns the number of irreps. More...
 
double reference_energy () const
 Returns the reference energy. More...
 
double efzc () const
 Returns the frozen-core energy. More...
 
void set_efzc (double efzc)
 Sets the frozen-core energy. More...
 
SharedMatrix S () const
 Returns the overlap matrix. More...
 
SharedMatrix H () const
 Returns the core Hamiltonian matrix. More...
 
SharedMatrix Ca () const
 Returns the alpha electrons MO coefficients. More...
 
SharedMatrix Cb () const
 Returns the beta electrons MO coefficients. More...
 
SharedMatrix Fa () const
 Returns the (SO basis) alpha Fock matrix. More...
 
SharedMatrix Fb () const
 Returns the (SO basis) beta Fock matrix. More...
 
SharedVector epsilon_a () const
 Returns the alpha orbital energies. More...
 
SharedVector epsilon_b () const
 Returns the beta orbital energies. More...
 
SharedMatrix Lagrangian () const
 Returns the SO basis Lagrangian. More...
 
SharedMatrix aotoso () const
 
const SharedMatrix Da () const
 Returns the alpha OPDM for the wavefunction. More...
 
SharedMatrix Db () const
 Returns the beta OPDM for the wavefunction. More...
 
SharedMatrix Ca_subset (const std::string &basis="SO", const std::string &subset="ALL") const
 
SharedMatrix Cb_subset (const std::string &basis="SO", const std::string &subset="ALL") const
 
OrbitalSpace alpha_orbital_space (const std::string &id, const std::string &basis="SO", const std::string &subset="ALL")
 Creates an OrbitalSpace object containing information about the request alpha orbital space. More...
 
OrbitalSpace beta_orbital_space (const std::string &id, const std::string &basis="SO", const std::string &subset="ALL")
 Creates an OrbitalSpace object containing information about the request beta orbital space. More...
 
SharedMatrix Da_subset (const std::string &basis="SO") const
 
SharedMatrix Db_subset (const std::string &basis="SO") const
 
SharedMatrix D_subset_helper (SharedMatrix D, SharedMatrix C, const std::string &basis) const
 
SharedMatrix Fa_subset (const std::string &basis="SO") const
 
SharedMatrix Fb_subset (const std::string &basis="SO") const
 
SharedMatrix F_subset_helper (SharedMatrix F, SharedMatrix C, const std::string &basis) const
 
SharedMatrix matrix_subset_helper (SharedMatrix M, SharedMatrix C, const std::string &basis, const std::string matrix_basename) const
 
SharedVector epsilon_a_subset (const std::string &basis="SO", const std::string &subset="ALL") const
 
SharedVector epsilon_b_subset (const std::string &basis="SO", const std::string &subset="ALL") const
 
SharedMatrix basis_projection (SharedMatrix Cold, Dimension noccpi, std::shared_ptr< BasisSet > old_basis, std::shared_ptr< BasisSet > new_basis)
 
SharedMatrix X () const
 Returns the Lagrangian in SO basis for the wavefunction. More...
 
SharedMatrix gradient () const
 Returns the gradient. More...
 
void set_gradient (SharedMatrix &grad)
 Set the gradient for the wavefunction. More...
 
SharedMatrix hessian () const
 Returns the Hessian. More...
 
void set_hessian (SharedMatrix &hess)
 Set the Hessian for the wavefunction. More...
 
std::shared_ptr< std::vector
< double > > 
atomic_point_charges () const
 Returns the atomic point charges. More...
 
SharedVector get_atomic_point_charges () const
 Returns the atomic point charges in Vector form for python output. More...
 
void set_atomic_point_charges (const std::shared_ptr< std::vector< double >> &apcs)
 Sets the atomic point charges. More...
 
SharedVector frequencies () const
 Returns the frequencies. More...
 
void set_frequencies (SharedVector &freqs)
 Set the frequencies for the wavefunction. More...
 
SharedVector normalmodes () const
 Returns the normalmodes. More...
 
void set_normalmodes (SharedVector &norms)
 Set the normalmodes for the wavefunction. More...
 
void set_name (const std::string &name)
 Set the wavefunction name (e.g. "RHF", "ROHF", "UHF", "CCEnergyWavefunction") More...
 
const std::string & name () const
 Returns the wavefunction name. More...
 
void set_print (size_t print)
 
void set_debug (size_t debug)
 
virtual void save () const
 Save the wavefunction to checkpoint. More...
 
void set_external_potential (std::shared_ptr< ExternalPotential > external)
 
double get_variable (const std::string key)
 Get and set variables dictionary. More...
 
void set_variable (const std::string key, double value)
 
std::map< std::string, double > variables (void)
 
SharedMatrix get_array (const std::string key)
 Get and set arrays dictionary. More...
 
void set_array (const std::string key, SharedMatrix value)
 
std::map< std::string,
SharedMatrix
arrays (void)
 

Protected Member Functions

void common_init ()
 
void finalize ()
 
void DefineTasks ()
 define qci/cc/mp tasks More...
 
void DefineLinearTasks ()
 
void DefineQuadraticTasks ()
 
PsiReturnType CCSDIterations ()
 solve qcisd/ccsd equations More...
 
void SCS_MP2 ()
 SCS-MP2 function and variables. More...
 
void SCS_CCSD ()
 SCS-CCSD function and variables. More...
 
PsiReturnType triples ()
 cc or qci (t) More...
 
PsiReturnType lowmemory_triples ()
 
void mp4_triples ()
 mp4 triples More...
 
void WriteBanner ()
 
void WriteOptions ()
 
virtual void AllocateMemory ()
 allocate memory More...
 
void CPU_t1_vmeai (CCTaskParams params)
 some cc/qci diagrams More...
 
void CPU_t1_vmeni (CCTaskParams params)
 
void CPU_t1_vmaef (CCTaskParams params)
 
void CPU_I1ab (CCTaskParams params)
 
void CPU_I1pij_I1ia_lessmem (CCTaskParams params)
 
void CPU_I2p_abci_refactored_term2 (CCTaskParams params)
 
void I2iabj_linear (CCTaskParams params)
 linear diagrams for mp4 More...
 
void I2iajb_linear (CCTaskParams params)
 
void I2ijkl_linear (CCTaskParams params)
 
void I2piajk_linear (CCTaskParams params)
 
void CPU_t1_vmeni_linear (CCTaskParams params)
 
void CPU_t1_vmaef_linear (CCTaskParams params)
 
void CPU_I2p_abci_refactored_term1_linear (CCTaskParams params)
 
void CPU_t1_vmeai_linear (CCTaskParams params)
 
void Vabcd1_linear (CCTaskParams params)
 
void Vabcd2_linear (CCTaskParams params)
 
void I2iabj_quadratic (CCTaskParams params)
 linear diagrams for mp4 More...
 
void I2ijkl_quadratic (CCTaskParams params)
 
void I2iajb_quadratic (CCTaskParams params)
 
void CPU_I1ab_quadratic (CCTaskParams params)
 
void CPU_I1pij_I1ia_lessmem_quadratic (CCTaskParams params)
 
void MP2 ()
 mp2 More...
 
void MP4_SDQ ()
 mp4(sdq) More...
 
void UpdateT1 (long int iter)
 Update t1. More...
 
void UpdateT1_mp4 (long int iter)
 
void UpdateT2 (long int iter)
 Update t2. More...
 
void UpdateT2_mp4 (long int iter)
 
double CheckEnergy ()
 evaluate energy More...
 
void I2ijkl (CCTaskParams params)
 the n^6 cc/qci diagrams More...
 
void I2piajk (CCTaskParams params)
 
void Vabcd1 (CCTaskParams params)
 
void Vabcd2 (CCTaskParams params)
 
void Vabcd (CCTaskParams params)
 
void K (CCTaskParams params)
 
void TwoJminusK (CCTaskParams params)
 
void DIIS (double *c, long int nvec, long int n, int replace_diis_iter)
 DIIS functions. More...
 
void DIISOldVector (long int iter, int diis_iter, int replace_diis_iter)
 
double DIISErrorVector (int diis_iter, int replace_diis_iter, int iter)
 
void DIISNewAmplitudes (int diis_iter, int &replace_diis_iter)
 
void DefineTilingCPU ()
 define tiling More...
 
- Protected Member Functions inherited from psi::Wavefunction
SharedMatrix C_subset_helper (SharedMatrix C, const Dimension &noccpi, SharedVector epsilon, const std::string &basis, const std::string &subset) const
 Helpers for C/D/epsilon transformers. More...
 
SharedVector epsilon_subset_helper (SharedVector epsilon, const Dimension &noccpi, const std::string &basis, const std::string &subset) const
 
std::vector< std::vector< int > > subset_occupation (const Dimension &noccpi, const std::string &subset) const
 

Protected Attributes

int iter
 
int brueckner_iter
 
bool t2_on_disk
 is t2 on disk or held in main memory? More...
 
bool mp2_only
 which cc method? More...
 
bool mp3_only
 
bool mp4_only
 
bool isccsd
 
int ccmethod
 
bool isLowMemory
 flag for low-memory triples algorithm More...
 
long int ncctasks
 
long int nqtasks
 
long int nltasks
 
CCTaskParamsCCParams
 
CCTaskParamsCCSubParams1
 
CCTaskParamsCCSubParams2
 
CCTaskParamsQParams
 
CCTaskParamsLParams
 
CCTaskCCTasklist
 
CCTaskCCSubTasklist1
 
CCTaskCCSubTasklist2
 
CCTaskLTasklist
 
CCTaskQTasklist
 
double emp2
 
double emp2_os
 
double emp2_ss
 
double emp2_os_fac
 
double emp2_ss_fac
 
double eccsd
 
double eccsd_os
 
double eccsd_ss
 
double eccsd_os_fac
 
double eccsd_ss_fac
 
double et
 
double emp4_t
 
double emp3_os
 components of mp3 and mp4 energies More...
 
double emp3_ss
 
double emp3
 
double emp4_sd_os
 
double emp4_sd_ss
 
double emp4_sd
 
double emp4_q_os
 
double emp4_q_ss
 
double emp4_q
 
long int maxdiis
 
double * diisvec
 
long int ndoccact
 basic parameters More...
 
long int ndocc
 
long int nvirt
 
long int nso
 
long int nmotemp
 
long int nmo
 
long int nfzc
 
long int nfzv
 
long int nvirt_no
 
long int memory
 available memory More...
 
long int maxiter
 maximum number of iterations More...
 
double e_conv
 energy convergence More...
 
double r_conv
 amplitude convergence More...
 
double * eps
 orbital energies More...
 
double escf
 reference energy More...
 
double * integrals
 workspace buffers. More...
 
double * tempt
 
double * tempv
 
double * tb
 t1 and t2 buffers More...
 
double * t1
 
double * w1
 buffers for singles residual and a couple of tiny intermediates More...
 
double * I1
 
double * I1p
 
long int ovtilesize
 
long int lastovtile
 
long int lastov2tile
 
long int ov2tilesize
 
long int tilesize
 
long int lasttile
 
long int maxelem
 
long int ntiles
 
long int novtiles
 
long int nov2tiles
 
- Protected Attributes inherited from psi::Wavefunction
std::string name_
 Name of the wavefunction. More...
 
std::map< std::string,
std::shared_ptr< BasisSet > > 
basissets_
 DF/RI/F12/etc basis sets. More...
 
std::shared_ptr< BasisSetbasisset_
 The ORBITAL basis. More...
 
std::shared_ptr< SOBasisSetsobasisset_
 Primary basis set for SO integrals. More...
 
SharedMatrix AO2SO_
 AO2SO conversion matrix (AO in rows, SO in cols) More...
 
std::shared_ptr< Moleculemolecule_
 Molecule that this wavefunction is run on. More...
 
Optionsoptions_
 Options object. More...
 
std::shared_ptr< PSIOpsio_
 
std::shared_ptr< IntegralFactoryintegral_
 Integral factory. More...
 
std::shared_ptr< MatrixFactoryfactory_
 Matrix factory for creating standard sized matrices. More...
 
std::shared_ptr< Wavefunctionreference_wavefunction_
 
long int memory_
 How much memory you have access to. More...
 
size_t debug_
 Debug flag. More...
 
size_t print_
 Print flag. More...
 
int nalpha_
 Total alpha and beta electrons. More...
 
int nbeta_
 
int nfrzc_
 Total frozen core orbitals. More...
 
Dimension doccpi_
 Number of doubly occupied per irrep. More...
 
Dimension soccpi_
 Number of singly occupied per irrep. More...
 
Dimension frzcpi_
 Number of frozen core per irrep. More...
 
Dimension frzvpi_
 Number of frozen virtuals per irrep. More...
 
Dimension nalphapi_
 Number of alpha electrons per irrep. More...
 
Dimension nbetapi_
 Number of beta electrons per irrep. More...
 
Dimension nsopi_
 Number of so per irrep. More...
 
Dimension nmopi_
 Number of mo per irrep. More...
 
bool density_fitted_
 Whether this wavefunction was obtained using density fitting. More...
 
double energy_
 The energy associated with this wavefunction. More...
 
double efzc_
 Frozen-core energy associated with this wavefunction. More...
 
int nso_
 Total number of SOs. More...
 
int nmo_
 Total number of MOs. More...
 
int nirrep_
 Number of irreps. More...
 
SharedMatrix S_
 Overlap matrix. More...
 
SharedMatrix H_
 Core Hamiltonian matrix. More...
 
SharedMatrix Ca_
 Alpha MO coefficients. More...
 
SharedMatrix Cb_
 Beta MO coefficients. More...
 
SharedMatrix Da_
 Alpha density matrix. More...
 
SharedMatrix Db_
 Beta density matrix. More...
 
SharedMatrix Lagrangian_
 Lagrangian matrix. More...
 
SharedMatrix Fa_
 Alpha Fock matrix. More...
 
SharedMatrix Fb_
 Beta Fock matrix. More...
 
SharedVector epsilon_a_
 Alpha orbital eneriges. More...
 
SharedVector epsilon_b_
 Beta orbital energies. More...
 
SharedMatrix gradient_
 gradient, if available, as natom_ x 3 SharedMatrix More...
 
SharedMatrix hessian_
 Hessian, if available, as natom_*3 x natom_*3 SharedMatrix. More...
 
std::shared_ptr< std::vector
< double > > 
atomic_point_charges_
 If atomic point charges are available they will be here. More...
 
SharedVector frequencies_
 If frequencies are available, they will be here: More...
 
SharedVector normalmodes_
 If normal modes are available, they will be here: More...
 
bool same_a_b_dens_
 Same orbs or dens. More...
 
bool same_a_b_orbs_
 
std::shared_ptr
< ExternalPotential
external_pot_
 
std::map< std::string, double > variables_
 
std::map< std::string,
SharedMatrix
arrays_
 

Additional Inherited Members

- Static Public Member Functions inherited from psi::Wavefunction
static void initialize_singletons ()
 

Constructor & Destructor Documentation

psi::fnocc::CoupledCluster::CoupledCluster ( std::shared_ptr< Wavefunction reference_wavefunction,
Options options 
)
psi::fnocc::CoupledCluster::~CoupledCluster ( )

Member Function Documentation

void psi::fnocc::CoupledCluster::AllocateMemory ( )
protectedvirtual

allocate memory

Reimplemented in psi::fnocc::DFCoupledCluster.

PsiReturnType psi::fnocc::CoupledCluster::CCSDIterations ( )
protected

solve qcisd/ccsd equations

double psi::fnocc::CoupledCluster::CheckEnergy ( )
protected

evaluate energy

void psi::fnocc::CoupledCluster::common_init ( void  )
protected

initialize. set variables and options_.

double psi::fnocc::CoupledCluster::compute_energy ( )
virtual

Compute energy. Subclasses override this function to compute its energy.

Reimplemented from psi::Wavefunction.

Reimplemented in psi::fnocc::CoupledPair, and psi::fnocc::DFCoupledCluster.

void psi::fnocc::CoupledCluster::CPU_I1ab ( CCTaskParams  params)
protected

Build and use I(a,b)

void psi::fnocc::CoupledCluster::CPU_I1ab_quadratic ( CCTaskParams  params)
protected

Build and use I(a,b)

void psi::fnocc::CoupledCluster::CPU_I1pij_I1ia_lessmem ( CCTaskParams  params)
protected

Build and use I(i,j), I'(i,j), and I(i,a)

void psi::fnocc::CoupledCluster::CPU_I1pij_I1ia_lessmem_quadratic ( CCTaskParams  params)
protected

Build and use I(i,j), I'(i,j), and I(i,a)

void psi::fnocc::CoupledCluster::CPU_I2p_abci_refactored_term1_linear ( CCTaskParams  params)
protected
void psi::fnocc::CoupledCluster::CPU_I2p_abci_refactored_term2 ( CCTaskParams  params)
protected
void psi::fnocc::CoupledCluster::CPU_t1_vmaef ( CCTaskParams  params)
protected

t1 <– (me|af)

void psi::fnocc::CoupledCluster::CPU_t1_vmaef_linear ( CCTaskParams  params)
protected
void psi::fnocc::CoupledCluster::CPU_t1_vmeai ( CCTaskParams  params)
protected

some cc/qci diagrams

t1 <– (ma|ei)

void psi::fnocc::CoupledCluster::CPU_t1_vmeai_linear ( CCTaskParams  params)
protected
void psi::fnocc::CoupledCluster::CPU_t1_vmeni ( CCTaskParams  params)
protected

t1 <– (mn|ei)

void psi::fnocc::CoupledCluster::CPU_t1_vmeni_linear ( CCTaskParams  params)
protected
void psi::fnocc::CoupledCluster::DefineLinearTasks ( )
protected

Tasks: linear diagrams

void psi::fnocc::CoupledCluster::DefineQuadraticTasks ( )
protected

Tasks: quadratic diagrams

void psi::fnocc::CoupledCluster::DefineTasks ( )
protected

define qci/cc/mp tasks

function pointers to CC tasks:

void psi::fnocc::CoupledCluster::DefineTilingCPU ( )
protected

define tiling

void psi::fnocc::CoupledCluster::DIIS ( double *  c,
long int  nvec,
long int  n,
int  replace_diis_iter 
)
protected

DIIS functions.

double psi::fnocc::CoupledCluster::DIISErrorVector ( int  diis_iter,
int  replace_diis_iter,
int  iter 
)
protected
void psi::fnocc::CoupledCluster::DIISNewAmplitudes ( int  diis_iter,
int &  replace_diis_iter 
)
protected
void psi::fnocc::CoupledCluster::DIISOldVector ( long int  iter,
int  diis_iter,
int  replace_diis_iter 
)
protected
void psi::fnocc::CoupledCluster::finalize ( )
protected
void psi::fnocc::CoupledCluster::I2iabj_linear ( CCTaskParams  params)
protected

linear diagrams for mp4

Build and use I2iabj

void psi::fnocc::CoupledCluster::I2iabj_quadratic ( CCTaskParams  params)
protected

linear diagrams for mp4

Build and use I2iabj

void psi::fnocc::CoupledCluster::I2iajb_linear ( CCTaskParams  params)
protected

Build and use I2iajb

void psi::fnocc::CoupledCluster::I2iajb_quadratic ( CCTaskParams  params)
protected

Build and use I2iajb

void psi::fnocc::CoupledCluster::I2ijkl ( CCTaskParams  params)
protected

the n^6 cc/qci diagrams

Build and use I2ijkl

void psi::fnocc::CoupledCluster::I2ijkl_linear ( CCTaskParams  params)
protected

Build and use I2ijkl

void psi::fnocc::CoupledCluster::I2ijkl_quadratic ( CCTaskParams  params)
protected

Build and use I2ijkl

void psi::fnocc::CoupledCluster::I2piajk ( CCTaskParams  params)
protected

Build and use I2'iajk. This contains one of the terms that came out of refactorizing I2'abci (it used to be I2p_abci_refactored_term3)

void psi::fnocc::CoupledCluster::I2piajk_linear ( CCTaskParams  params)
protected

Build and use I2'iajk

void psi::fnocc::CoupledCluster::K ( CCTaskParams  params)
protected

K from the SJS paper

PsiReturnType psi::fnocc::CoupledCluster::lowmemory_triples ( )
protected

if there is enough memory to explicitly thread, do so

void psi::fnocc::CoupledCluster::MP2 ( )
protected

mp2

canonical MP2

void psi::fnocc::CoupledCluster::MP4_SDQ ( )
protected

mp4(sdq)

void psi::fnocc::CoupledCluster::mp4_triples ( )
protected

mp4 triples

void psi::fnocc::CoupledCluster::SCS_CCSD ( )
protected

SCS-CCSD function and variables.

void psi::fnocc::CoupledCluster::SCS_MP2 ( )
protected

SCS-MP2 function and variables.

PsiReturnType psi::fnocc::CoupledCluster::triples ( )
protected

cc or qci (t)

if there is enough memory to explicitly thread, do so

void psi::fnocc::CoupledCluster::TwoJminusK ( CCTaskParams  params)
protected

2J - K

void psi::fnocc::CoupledCluster::UpdateT1 ( long int  iter)
protected

Update t1.

void psi::fnocc::CoupledCluster::UpdateT1_mp4 ( long int  iter)
protected
void psi::fnocc::CoupledCluster::UpdateT2 ( long int  iter)
protected

Update t2.

void psi::fnocc::CoupledCluster::UpdateT2_mp4 ( long int  iter)
protected
void psi::fnocc::CoupledCluster::Vabcd ( CCTaskParams  params)
protected
void psi::fnocc::CoupledCluster::Vabcd1 ( CCTaskParams  params)
protected

Use Vabcd1

void psi::fnocc::CoupledCluster::Vabcd1_linear ( CCTaskParams  params)
protected

Use Vabcd1

void psi::fnocc::CoupledCluster::Vabcd2 ( CCTaskParams  params)
protected

Use Vabcd2

void psi::fnocc::CoupledCluster::Vabcd2_linear ( CCTaskParams  params)
protected

Use Vabcd2

void psi::fnocc::CoupledCluster::WriteBanner ( )
protected
void psi::fnocc::CoupledCluster::WriteOptions ( )
protected

Member Data Documentation

int psi::fnocc::CoupledCluster::brueckner_iter
protected
int psi::fnocc::CoupledCluster::ccmethod
protected
CCTaskParams* psi::fnocc::CoupledCluster::CCParams
protected
CCTaskParams * psi::fnocc::CoupledCluster::CCSubParams1
protected
CCTaskParams * psi::fnocc::CoupledCluster::CCSubParams2
protected
CCTask * psi::fnocc::CoupledCluster::CCSubTasklist1
protected
CCTask * psi::fnocc::CoupledCluster::CCSubTasklist2
protected
CCTask* psi::fnocc::CoupledCluster::CCTasklist
protected
double* psi::fnocc::CoupledCluster::diisvec
protected
double psi::fnocc::CoupledCluster::e_conv
protected

energy convergence

double psi::fnocc::CoupledCluster::eccsd
protected
double psi::fnocc::CoupledCluster::eccsd_os
protected
double psi::fnocc::CoupledCluster::eccsd_os_fac
protected
double psi::fnocc::CoupledCluster::eccsd_ss
protected
double psi::fnocc::CoupledCluster::eccsd_ss_fac
protected
double psi::fnocc::CoupledCluster::emp2
protected
double psi::fnocc::CoupledCluster::emp2_os
protected
double psi::fnocc::CoupledCluster::emp2_os_fac
protected
double psi::fnocc::CoupledCluster::emp2_ss
protected
double psi::fnocc::CoupledCluster::emp2_ss_fac
protected
double psi::fnocc::CoupledCluster::emp3
protected
double psi::fnocc::CoupledCluster::emp3_os
protected

components of mp3 and mp4 energies

double psi::fnocc::CoupledCluster::emp3_ss
protected
double psi::fnocc::CoupledCluster::emp4_q
protected
double psi::fnocc::CoupledCluster::emp4_q_os
protected
double psi::fnocc::CoupledCluster::emp4_q_ss
protected
double psi::fnocc::CoupledCluster::emp4_sd
protected
double psi::fnocc::CoupledCluster::emp4_sd_os
protected
double psi::fnocc::CoupledCluster::emp4_sd_ss
protected
double psi::fnocc::CoupledCluster::emp4_t
protected
double* psi::fnocc::CoupledCluster::eps
protected

orbital energies

double psi::fnocc::CoupledCluster::escf
protected

reference energy

double psi::fnocc::CoupledCluster::et
protected
double * psi::fnocc::CoupledCluster::I1
protected
double * psi::fnocc::CoupledCluster::I1p
protected
double* psi::fnocc::CoupledCluster::integrals
protected

workspace buffers.

bool psi::fnocc::CoupledCluster::isccsd
protected
bool psi::fnocc::CoupledCluster::isLowMemory
protected

flag for low-memory triples algorithm

int psi::fnocc::CoupledCluster::iter
protected
long int psi::fnocc::CoupledCluster::lastov2tile
protected
long int psi::fnocc::CoupledCluster::lastovtile
protected
long int psi::fnocc::CoupledCluster::lasttile
protected
CCTaskParams * psi::fnocc::CoupledCluster::LParams
protected
CCTask * psi::fnocc::CoupledCluster::LTasklist
protected
long int psi::fnocc::CoupledCluster::maxdiis
protected
long int psi::fnocc::CoupledCluster::maxelem
protected
long int psi::fnocc::CoupledCluster::maxiter
protected

maximum number of iterations

long int psi::fnocc::CoupledCluster::memory
protected

available memory

bool psi::fnocc::CoupledCluster::mp2_only
protected

which cc method?

bool psi::fnocc::CoupledCluster::mp3_only
protected
bool psi::fnocc::CoupledCluster::mp4_only
protected
long int psi::fnocc::CoupledCluster::ncctasks
protected
long int psi::fnocc::CoupledCluster::ndocc
protected
long int psi::fnocc::CoupledCluster::ndoccact
protected

basic parameters

long int psi::fnocc::CoupledCluster::nfzc
protected
long int psi::fnocc::CoupledCluster::nfzv
protected
long int psi::fnocc::CoupledCluster::nltasks
protected
long int psi::fnocc::CoupledCluster::nmo
protected
long int psi::fnocc::CoupledCluster::nmotemp
protected
long int psi::fnocc::CoupledCluster::nov2tiles
protected
long int psi::fnocc::CoupledCluster::novtiles
protected
long int psi::fnocc::CoupledCluster::nqtasks
protected
long int psi::fnocc::CoupledCluster::nso
protected
long int psi::fnocc::CoupledCluster::ntiles
protected
long int psi::fnocc::CoupledCluster::nvirt
protected
long int psi::fnocc::CoupledCluster::nvirt_no
protected
long int psi::fnocc::CoupledCluster::ov2tilesize
protected
long int psi::fnocc::CoupledCluster::ovtilesize
protected
CCTaskParams * psi::fnocc::CoupledCluster::QParams
protected
CCTask * psi::fnocc::CoupledCluster::QTasklist
protected
double psi::fnocc::CoupledCluster::r_conv
protected

amplitude convergence

double * psi::fnocc::CoupledCluster::t1
protected
bool psi::fnocc::CoupledCluster::t2_on_disk
protected

is t2 on disk or held in main memory?

double* psi::fnocc::CoupledCluster::tb
protected

t1 and t2 buffers

double * psi::fnocc::CoupledCluster::tempt
protected
double * psi::fnocc::CoupledCluster::tempv
protected
long int psi::fnocc::CoupledCluster::tilesize
protected
double* psi::fnocc::CoupledCluster::w1
protected

buffers for singles residual and a couple of tiny intermediates


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