MPQC 2.3.1
ossscf.h
1//
2// ossscf.h --- definition of the open shell singlet SCF class
3//
4// Copyright (C) 1996 Limit Point Systems, Inc.
5//
6// Author: Edward Seidl <seidl@janed.com>
7// Maintainer: LPS
8//
9// This file is part of the SC Toolkit.
10//
11// The SC Toolkit is free software; you can redistribute it and/or modify
12// it under the terms of the GNU Library General Public License as published by
13// the Free Software Foundation; either version 2, or (at your option)
14// any later version.
15//
16// The SC Toolkit is distributed in the hope that it will be useful,
17// but WITHOUT ANY WARRANTY; without even the implied warranty of
18// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
19// GNU Library General Public License for more details.
20//
21// You should have received a copy of the GNU Library General Public License
22// along with the SC Toolkit; see the file COPYING.LIB. If not, write to
23// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
24//
25// The U.S. Government is granted a limited license as per AL 91-7.
26//
27
28#ifndef _chemistry_qc_scf_ossscf_h
29#define _chemistry_qc_scf_ossscf_h
30
31#ifdef __GNUC__
32#pragma interface
33#endif
34
35#include <chemistry/qc/scf/scf.h>
36
37namespace sc {
38
39// //////////////////////////////////////////////////////////////////////////
40
41class OSSSCF: public SCF {
42 protected:
43 int user_occupations_;
44 int tndocc_;
45 int nirrep_;
46 int *ndocc_;
47 int osa_;
48 int osb_;
49
50 ResultRefSymmSCMatrix cl_fock_;
51 ResultRefSymmSCMatrix op_focka_;
52 ResultRefSymmSCMatrix op_fockb_;
53
54 public:
56 OSSSCF(const Ref<KeyVal>&);
57 ~OSSSCF();
58
60
61 void print(std::ostream&o=ExEnv::out0()) const;
62
63 double occupation(int ir, int vectornum);
64 double alpha_occupation(int irrep, int vectornum);
65 double beta_occupation(int irrep, int vectornum);
66
67 int n_fock_matrices() const;
68 RefSymmSCMatrix fock(int);
69 RefSymmSCMatrix effective_fock();
73
75
77
78 protected:
79 // these are temporary data, so they should not be checkpointed
80 RefSymmSCMatrix cl_dens_;
81 RefSymmSCMatrix cl_dens_diff_;
82 RefSymmSCMatrix cl_gmat_;
83 RefSymmSCMatrix op_densa_;
84 RefSymmSCMatrix op_densa_diff_;
85 RefSymmSCMatrix op_gmata_;
86 RefSymmSCMatrix op_densb_;
87 RefSymmSCMatrix op_densb_diff_;
88 RefSymmSCMatrix op_gmatb_;
89
90 RefSymmSCMatrix cl_hcore_;
91
92 void set_occupations(const RefDiagSCMatrix& evals);
93
94 // scf things
95 void init_vector();
96 void done_vector();
97 void reset_density();
98 double new_density();
99 double scf_energy();
100
101 Ref<SCExtrapData> extrap_data();
102
103 // gradient things
104 void init_gradient();
105 void done_gradient();
106
107 RefSymmSCMatrix lagrangian();
108 RefSymmSCMatrix gradient_density();
109
110 // hessian things
111 void init_hessian();
112 void done_hessian();
113};
114
115}
116
117#endif
118
119// Local Variables:
120// mode: c++
121// c-file-style: "ETS"
122// End:
static std::ostream & out0()
Return an ostream that writes from node 0.
Definition: ossscf.h:41
int spin_polarized()
Return 1 if the alpha density is not equal to the beta density.
void symmetry_changed()
Call this if you have changed the molecular symmetry of the molecule contained by this MolecularEnerg...
double beta_occupation(int irrep, int vectornum)
Returns the beta occupation.
RefSymmSCMatrix alpha_density()
Return alpha electron densities in the SO basis.
void save_data_state(StateOut &)
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR ...
double alpha_occupation(int irrep, int vectornum)
Returns the alpha occupation.
void print(std::ostream &o=ExEnv::out0()) const
Print information about the object.
RefSymmSCMatrix beta_density()
Return beta electron densities in the SO basis.
double occupation(int ir, int vectornum)
Returns the occupation.
RefSymmSCMatrix density()
Returns the SO density.
The RefDiagSCMatrix class is a smart pointer to an DiagSCMatrix specialization.
Definition: matrix.h:380
The RefSymmSCMatrix class is a smart pointer to an SCSymmSCMatrix specialization.
Definition: matrix.h:261
A template class that maintains references counts.
Definition: ref.h:332
The SCF class is the base for all classes that use a self-consistent field procedure to solve an effe...
Definition: scf.h:49
Restores objects that derive from SavableState.
Definition: statein.h:70
Serializes objects that derive from SavableState.
Definition: stateout.h:61

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