/usr/include/sc/chemistry/qc/scf/tcscf.h is in libsc-dev 2.3.1-16.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 | //
// tcscf.h --- definition of the two-configuration SCF class
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Edward Seidl <seidl@janed.com>
// 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_scf_tcscf_h
#define _chemistry_qc_scf_tcscf_h
#ifdef __GNUC__
#pragma interface
#endif
#include <chemistry/qc/scf/scf.h>
namespace sc {
// //////////////////////////////////////////////////////////////////////////
class TCSCF: public SCF {
protected:
int user_occupations_;
int tndocc_;
int nirrep_;
int *ndocc_;
int osa_;
int osb_;
double occa_;
double occb_;
double ci1_;
double ci2_;
ResultRefSymmSCMatrix focka_;
ResultRefSymmSCMatrix fockb_;
ResultRefSymmSCMatrix ka_;
ResultRefSymmSCMatrix kb_;
public:
TCSCF(StateIn&);
TCSCF(const Ref<KeyVal>&);
~TCSCF();
void save_data_state(StateOut&);
void print(std::ostream&o=ExEnv::out0()) const;
double occupation(int ir, int vectornum);
double alpha_occupation(int irrep, int vectornum);
double beta_occupation(int irrep, int vectornum);
int n_fock_matrices() const;
RefSymmSCMatrix fock(int);
RefSymmSCMatrix effective_fock();
RefSymmSCMatrix density();
RefSymmSCMatrix alpha_density();
RefSymmSCMatrix beta_density();
void symmetry_changed();
int spin_polarized();
protected:
// these are temporary data, so they should not be checkpointed
RefSymmSCMatrix cl_dens_;
RefSymmSCMatrix cl_dens_diff_;
RefSymmSCMatrix op_densa_;
RefSymmSCMatrix op_densa_diff_;
RefSymmSCMatrix op_densb_;
RefSymmSCMatrix op_densb_diff_;
RefSymmSCMatrix ao_gmata_;
RefSymmSCMatrix ao_gmatb_;
RefSymmSCMatrix ao_ka_;
RefSymmSCMatrix ao_kb_;
RefSymmSCMatrix cl_hcore_;
void set_occupations(const RefDiagSCMatrix& evals);
// scf things
void init_vector();
void done_vector();
void reset_density();
double new_density();
double scf_energy();
Ref<SCExtrapData> extrap_data();
// gradient things
void init_gradient();
void done_gradient();
RefSymmSCMatrix lagrangian();
RefSymmSCMatrix gradient_density();
// hessian things
void init_hessian();
void done_hessian();
};
}
#endif
// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
|