Public Member Functions | Protected Member Functions | Protected Attributes | List of all members
psi::IncoreSOMCSCF Class Reference

#include <soscf.h>

Inheritance diagram for psi::IncoreSOMCSCF:

Public Member Functions

 IncoreSOMCSCF (std::shared_ptr< JK > jk, SharedMatrix AOTOSO, SharedMatrix H)
 IncoreSOMCSCF class. More...
virtual ~IncoreSOMCSCF ()
virtual void set_eri_tensors (SharedMatrix aaaa, SharedMatrix aaar)
- Public Member Functions inherited from psi::SOMCSCF
 SOMCSCF (std::shared_ptr< JK > jk, SharedMatrix AOTOSO, SharedMatrix H)
 SOMCSCF class. More...
virtual ~SOMCSCF (void)
void set_ras (std::vector< Dimension > ras_spaces)
void set_frozen_orbitals (SharedMatrix Cfzc)
void set_AO_IFock (SharedMatrix IFock)
SharedMatrix form_rotation_matrix (SharedMatrix x, size_t order=2)
SharedMatrix Ck (SharedMatrix C, SharedMatrix x)
double rhf_energy (SharedMatrix C)
void update (SharedMatrix Cocc, SharedMatrix Cact, SharedMatrix Cvir, SharedMatrix OPDM, SharedMatrix TPDM)
void set_occ_fock (SharedMatrix occ_Fock)
SharedMatrix H_approx_diag ()
SharedMatrix Hk (SharedMatrix x)
SharedMatrix approx_solve ()
SharedMatrix solve (int max_iter=5, double conv=1.e-10, bool print=true)
SharedMatrix gradient ()
SharedMatrix compute_AFock (SharedMatrix OPDM)
double gradient_rms ()
void zero_redundant (SharedMatrix vector)
double current_total_energy ()
double current_docc_energy ()
double current_ci_energy ()
SharedMatrix current_AFock ()
SharedMatrix current_IFock ()

Protected Member Functions

virtual void set_act_MO ()
virtual SharedMatrix compute_Q (SharedMatrix TPDM)
virtual SharedMatrix compute_Qk (SharedMatrix TPDM, SharedMatrix U, SharedMatrix Uact)
- Protected Member Functions inherited from psi::SOMCSCF
void check_ras ()
void zero_act (SharedMatrix vector)
 Zero's out redundant rotations, will chose act or ras. More...
void zero_ras (SharedMatrix vector)
virtual void transform (bool approx_only)

Protected Attributes

bool eri_tensor_set_
SharedMatrix mo_aaaa_
SharedMatrix mo_aaar_
- Protected Attributes inherited from psi::SOMCSCF
bool casscf_
 Parameters. More...
bool has_fzc_
bool compute_IFock_
double energy_drc_
 Doubles. More...
double energy_ci_
size_t nocc_
 Orbital info. More...
size_t nact_
size_t nvir_
Dimension noccpi_
Dimension nactpi_
Dimension nvirpi_
size_t nirrep_
size_t nmo_
size_t nso_
size_t nao_
Dimension nmopi_
Dimension nsopi_
Dimension noapi_
Dimension navpi_
std::shared_ptr< JKjk_
 Integral objects. More...
std::map< std::string,
 Map of matrices. More...
std::vector< Dimensionras_spaces_
 RAS arrays. More...

Detailed Description

Class IncoreSOMCSCF

Second-order MCSCF using inc ore tensors Note: set_eri_tensors should be called before update.

Constructor & Destructor Documentation

psi::IncoreSOMCSCF::IncoreSOMCSCF ( std::shared_ptr< JK jk,
SharedMatrix  AOTOSO,
SharedMatrix  H 

IncoreSOMCSCF class.

Initialize the DF SOMCSCF object.

jkJK object to use.
HCore hamiltonian in the SO basis.
psi::IncoreSOMCSCF::~IncoreSOMCSCF ( )

Member Function Documentation

SharedMatrix psi::IncoreSOMCSCF::compute_Q ( SharedMatrix  TPDM)

Computes the Q matrix Q_pw = (pt|uv) {tuvw}

TPDMDense nact*nact by nact*nact symmetrized TPDM
The symmetry blocked Q matrix

KPH found that this didn't work for my purpose. Not sure if it works for anyone else. No test cases for this.

TPDM_vwxy G_mwxy -> Q_vm

Reimplemented from psi::SOMCSCF.

SharedMatrix psi::IncoreSOMCSCF::compute_Qk ( SharedMatrix  TPDM,
SharedMatrix  U,
SharedMatrix  Uact 

Computes the Qk matrix Q_pw = (pt|uv)^k {tuvw} with rotated integrals

TPDMDense nact*nact by nact*nact symmetrized TPDM
UThe full rotation matrix U
UactThe active portion of the matrix U
The symmetry blocked Q matrix

Reimplemented from psi::SOMCSCF.

void psi::IncoreSOMCSCF::set_act_MO ( void  )

Reimplemented from psi::SOMCSCF.

void psi::IncoreSOMCSCF::set_eri_tensors ( SharedMatrix  aaaa,
SharedMatrix  aaar 

Reimplemented from psi::SOMCSCF.

Member Data Documentation

bool psi::IncoreSOMCSCF::eri_tensor_set_
SharedMatrix psi::IncoreSOMCSCF::mo_aaaa_
SharedMatrix psi::IncoreSOMCSCF::mo_aaar_

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