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#ifndef _chemistry_qc_scf_scf_h
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#define _chemistry_qc_scf_scf_h
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#ifdef __GNUC__
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#pragma interface
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#endif
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#include <util/group/thread.h>
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#include <math/optimize/scextrap.h>
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#include <chemistry/qc/basis/tbint.h>
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#include <chemistry/qc/wfn/accum.h>
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#include <chemistry/qc/wfn/obwfn.h>
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namespace sc {
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00049 class SCF:
public OneBodyWavefunction {
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protected:
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int need_vec_;
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int compute_guess_;
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int keep_guess_wfn_;
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Ref<OneBodyWavefunction> guess_wfn_;
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int always_use_guess_wfn_;
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Ref<SelfConsistentExtrapolation> extrap_;
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Ref<AccumH> accumdih_;
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Ref<AccumH> accumddh_;
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int maxiter_;
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int dens_reset_freq_;
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int reset_occ_;
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int local_dens_;
00068 size_t storage_;
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int print_all_evals_;
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int print_occ_evals_;
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double level_shift_;
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Ref<MessageGrp> scf_grp_;
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Ref<ThreadGrp> threadgrp_;
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int local_;
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Ref<TwoBodyInt>* tbis_;
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virtual void init_threads();
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virtual void done_threads();
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virtual void compute();
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virtual double compute_vector(
double&);
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virtual Ref<SCExtrapError> extrap_error();
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virtual void compute_gradient(
const RefSCVector&);
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virtual void compute_hessian(
const RefSymmSCMatrix&);
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virtual void savestate_iter(
int);
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signed char * init_pmax(
double *);
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enum Access { Read, Write, Accum };
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RefSymmSCMatrix get_local_data(
const RefSymmSCMatrix&,
double*&, Access);
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virtual void initial_vector(
int needv=1);
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void init_mem(
int);
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void so_density(
const RefSymmSCMatrix& d,
double occ,
int alp=1);
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int *read_occ(
const Ref<KeyVal> &,
const char *name,
int nirrep);
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public:
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SCF(
StateIn&);
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SCF(
const Ref<KeyVal>&);
00181 ~
SCF();
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void save_data_state(
StateOut&);
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RefSCMatrix oso_eigenvectors();
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RefDiagSCMatrix eigenvalues();
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int spin_unrestricted();
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virtual int n_fock_matrices()
const =0;
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virtual RefSymmSCMatrix fock(
int) =0;
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virtual RefSymmSCMatrix effective_fock() =0;
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virtual double one_body_energy();
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virtual void two_body_energy(
double &ec,
double &ex);
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void symmetry_changed();
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void obsolete();
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void print(std::ostream&o=ExEnv::out0())
const;
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protected:
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RefSCMatrix oso_scf_vector_;
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RefSCMatrix oso_scf_vector_beta_;
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RefSymmSCMatrix hcore_;
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virtual void set_occupations(
const RefDiagSCMatrix&) =0;
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virtual void init_vector() =0;
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virtual void done_vector() =0;
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virtual double new_density() =0;
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virtual void reset_density() =0;
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virtual double scf_energy() =0;
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virtual Ref<SCExtrapData> extrap_data() =0;
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virtual void ao_fock(
double accuracy) =0;
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virtual void init_gradient() =0;
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virtual void done_gradient() =0;
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virtual RefSymmSCMatrix lagrangian() =0;
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virtual RefSymmSCMatrix gradient_density() =0;
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virtual void two_body_deriv(
double*) =0;
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virtual void init_hessian() =0;
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virtual void done_hessian() =0;
00253 };
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00255 }
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#endif
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