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sc::MBPT2 Class Reference The MBPT2 class implements several second-order perturbation theory methods. More... #include <mbpt.h> Inheritance diagram for sc::MBPT2: [legend]Collaboration diagram for sc::MBPT2: [legend]List of all members. Public Methods   MBPT2 (StateIn &)   MBPT2 (const Ref< KeyVal > &)   The KeyVal constructor. More...   ~MBPT2 () 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< SCF >  ref () double  ref_energy () double  corr_energy () RefSCVector  ref_energy_gradient () RefSCVector  corr_energy_gradient () int  nelectron ()   Returns the number of electrons. RefSymmSCMatrix  density ()   Returns the SO density. int  spin_polarized ()   Return 1 if the alpha density is not equal to the beta density. int  gradient_implemented () const int  value_implemented () const   Information about the availability of values, gradients, and hessians. 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 void  obsolete ()   Marks all results as being out of date.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. Protected Methods 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 Attributes Ref< SCF >  reference_ Ref< MemoryGrp >  mem int  nfzc int  nfzv size_t  mem_alloc double  cphf_epsilon_ int  eliminate_in_gmat_ const double *  intbuf_ Ref< TwoBodyInt >  tbint_ Ref< TwoBodyInt > *  tbints_ Ref< TwoBodyDerivInt > *  tbintder_ int  nbasis int  noso Ref< MessageGrp >  msg_ int  nvir int  nocc int  nsocc Ref< ThreadGrp >  thr_ int  dynamic_ int  max_norb_ int *  symorb_irrep_ int *  symorb_num_ char *  method_ char *  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_ Detailed Description The MBPT2 class implements several second-order perturbation theory methods. Constructor & Destructor Documentation 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 M\o{}ller-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 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. Member Function Documentation void sc::MBPT2::compute (    )  [protected, virtual]   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. 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::Wavefunction. 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::Wavefunction. The documentation for this class was generated from the following file: mbpt.h