MPQC 2.3.1
uscf.h
1//
2// uscf.h --- definition of the UnrestrictedSCF abstract base class
3//
4// Copyright (C) 1997 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_uscf_h
29#define _chemistry_qc_scf_uscf_h
30
31#ifdef __GNUC__
32#pragma interface
33#endif
34
35#include <chemistry/qc/scf/scf.h>
36
37namespace sc {
38
39// //////////////////////////////////////////////////////////////////////////
40
42class UnrestrictedSCF: public SCF {
43 protected:
44 Ref<PointGroup> most_recent_pg_;
45 int user_occupations_;
46 int tnalpha_;
47 int tnbeta_;
48 int nirrep_;
49 int *nalpha_;
50 int *nbeta_;
51 int *initial_nalpha_;
52 int *initial_nbeta_;
53
54 AccResultRefSCMatrix oso_eigenvectors_beta_;
55 AccResultRefDiagSCMatrix eigenvalues_beta_;
58
59 protected:
60 Ref<SCExtrapError> extrap_error();
61 // calculate the scf vector, returning the accuracy
62 double compute_vector(double&, double enuclear);
63 void initial_vector(int needv=1);
64
65 public:
69
71
72 RefSCMatrix eigenvectors();
74
75 RefSCMatrix oso_alpha_eigenvectors();
76 RefSCMatrix alpha_eigenvectors();
77 RefDiagSCMatrix alpha_eigenvalues();
78 RefSCMatrix oso_beta_eigenvectors();
79 RefSCMatrix beta_eigenvectors();
80 RefDiagSCMatrix beta_eigenvalues();
81
85
87
88 double occupation(int, int);
89 double alpha_occupation(int, int);
90 double beta_occupation(int, int);
91
92 // both return 1
95
96 void print(std::ostream&o=ExEnv::out0()) const;
97
98 int n_fock_matrices() const;
106
111
112 protected:
113 // these are temporary data, so they should not be checkpointed
114 Ref<TwoBodyInt> tbi_;
115
116 RefSymmSCMatrix densa_;
117 RefSymmSCMatrix densb_;
118 RefSymmSCMatrix gmata_;
119 RefSymmSCMatrix gmatb_;
120 RefSymmSCMatrix diff_densa_;
121 RefSymmSCMatrix diff_densb_;
122
123 void set_occupations(const RefDiagSCMatrix&);
124 void set_occupations(const RefDiagSCMatrix&, const RefDiagSCMatrix&);
125
126 void init_vector();
127 void done_vector();
128 double new_density();
129 void reset_density();
130 double scf_energy();
131 Ref<SCExtrapData> extrap_data();
132
133 void init_gradient();
134 void done_gradient();
135 RefSymmSCMatrix lagrangian();
136 RefSymmSCMatrix gradient_density();
137
138 void init_hessian();
139 void done_hessian();
140
141 // The Hartree-Fock derivatives
142 void two_body_deriv_hf(double*grad,double exchange_fraction);
143};
144
145}
146
147#endif
148
149// Local Variables:
150// mode: c++
151// c-file-style: "ETS"
152// End:
static std::ostream & out0()
Return an ostream that writes from node 0.
The RefDiagSCMatrix class is a smart pointer to an DiagSCMatrix specialization.
Definition: matrix.h:380
The RefSCMatrix class is a smart pointer to an SCMatrix specialization.
Definition: matrix.h:135
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
A base class for unrestricted self-consistent-field methods.
Definition: uscf.h:42
RefSymmSCMatrix alpha_density()
Return alpha electron densities in the SO basis.
int spin_unrestricted()
Return 1 if the alpha orbitals are not equal to the beta orbitals.
double beta_occupation(int, int)
Returns the beta occupation.
double alpha_occupation(int, int)
Returns the alpha occupation.
void print(std::ostream &o=ExEnv::out0()) const
Print information about the object.
double occupation(int, int)
Returns the occupation.
RefDiagSCMatrix eigenvalues()
Returns the MO basis eigenvalues.
RefSymmSCMatrix density()
Returns the SO density.
RefSymmSCMatrix beta_density()
Return beta electron densities in the SO basis.
int spin_polarized()
Return 1 if the alpha density is not equal to the beta density.
RefSymmSCMatrix effective_fock()
Spin-unrestricted SCF methods do not define effective Fock matrix, thus this function should never be...
void save_data_state(StateOut &)
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR ...
RefSymmSCMatrix fock(int i)
Returns alpha (i==0) or beta (i==1) Fock matrix in AO basis (including XC contribution in KS DFT – co...
void symmetry_changed()
Call this if you have changed the molecular symmetry of the molecule contained by this MolecularEnerg...
void set_desired_value_accuracy(double eps)
Overload of Function::set_desired_value_accuracy().

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