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mbpt.h // // mbpt.h // // Copyright (C) 1996 Limit Point Systems, Inc. // // Author: Ida Nielsen <ibniels@kemi.aau.dk> // Maintainer: LPS // // This file is part of the SC Toolkit. // // The SC Toolkit is free software; you can redistribute it and/or modify // it under the terms of the GNU Library General Public License as published by // the Free Software Foundation; either version 2, or (at your option) // any later version. // // The SC Toolkit is distributed in the hope that it will be useful, // but WITHOUT ANY WARRANTY; without even the implied warranty of // MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the // GNU Library General Public License for more details. // // You should have received a copy of the GNU Library General Public License // along with the SC Toolkit; see the file COPYING.LIB. If not, write to // the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA. // // The U.S. Government is granted a limited license as per AL 91-7. // #ifndef _chemistry_qc_mbpt_mbpt_h #define _chemistry_qc_mbpt_mbpt_h #ifdef __GNUC__ #pragma interface #endif #include <util/group/memory.h> #include <util/group/message.h> #include <util/group/thread.h> #include <chemistry/qc/basis/obint.h> #include <chemistry/qc/basis/tbint.h> #include <chemistry/qc/scf/scf.h> namespace sc { // ////////////////////////////////////////////////////////////////////////// class MBPT2: public Wavefunction { protected: #define ref_to_mp2_acc 100.0 Ref<SCF> reference_; Ref<MemoryGrp> mem; int nfzc, 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, nocc, nsocc; Ref<ThreadGrp> thr_; // use a dynamic load balance algorithm if possible if true // (will not work if messagegrp not thread safe and // memorygrp needs catchup to work) int dynamic_; // The maximum number of orbitals in a pass. int max_norb_; // the irreps of the orbitals and the offset within the irrep int *symorb_irrep_; int *symorb_num_; char *method_; char *algorithm_; // if do_d1_ is true, D1(MP2) will be computed even if the gradient is not int do_d1_; // if do_d2_ is true, D2(MP1) will be computed int do_d2_; int nfuncmax; double hf_energy_; RefSCVector hf_gradient_; double restart_ecorr_; int restart_orbital_v1_; int restart_orbital_memgrp_; protected: void init_variables(); // implement the Compute::compute() function void compute(); // Fill in the eigenvectors and eigenvalues (Guest & Saunders general // form is used for the Fock matrix in the open shell case). void eigen(RefDiagSCMatrix &vals, RefSCMatrix &vecs, RefDiagSCMatrix &occs); // calculate the opt2 energy using algorithm v1 void compute_hsos_v1(); // calculate the opt2 energy using algorithm v2 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(); // calculate the opt2 energy using the load balanced version of v2 void compute_hsos_v2_lb(); // calculate the closed shell mp2 energy and gradient int compute_cs_batchsize(size_t mem_static, int nocc_act); // distsize_t is used to allow memory requirements to be // estimated by starting the calculation on a single processor 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(); public: MBPT2(StateIn&); MBPT2(const Ref<KeyVal>&); ~MBPT2(); void save_data_state(StateOut&); Ref<SCF> ref() { return reference_; } double ref_energy(); double corr_energy(); RefSCVector ref_energy_gradient(); RefSCVector corr_energy_gradient(); int nelectron(); RefSymmSCMatrix density(); int spin_polarized(); int gradient_implemented() const; int value_implemented() const; void symmetry_changed(); // override compute's obsolete so we can call the reference's obsolete void obsolete(); void print(std::ostream&o=ExEnv::out0()) const; }; } #endif // Local Variables: // mode: c++ // c-file-style: "CLJ" // End: