MPQC 2.3.1
uks.h
1//
2// uks.h --- definition of the unrestricted Kohn-Sham 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_uks_h
29#define _chemistry_qc_scf_uks_h
30
31#ifdef __GNUC__
32#pragma interface
33#endif
34
35#include <chemistry/qc/scf/uscf.h>
36#include <chemistry/qc/dft/integrator.h>
37#include <chemistry/qc/dft/functional.h>
38
39namespace sc {
40
41// //////////////////////////////////////////////////////////////////////////
42
47class UKS: public UnrestrictedSCF {
48 protected:
49 Ref<DenIntegrator> integrator_;
50 Ref<DenFunctional> functional_;
51 RefSymmSCMatrix vaxc_;
52 RefSymmSCMatrix vbxc_;
53
54 public:
55 UKS(StateIn&);
71 ~UKS();
72
74
75 void print(std::ostream&o=ExEnv::out0()) const;
76
77 void two_body_energy(double &ec, double &ex);
78
79 int value_implemented() const;
80 int gradient_implemented() const;
81
82 protected:
83 double exc_;
84
85 void ao_fock(double accuracy);
86 double scf_energy();
87 Ref<SCExtrapData> extrap_data();
88 void two_body_deriv(double*);
89
90 void init_vector();
91 void done_vector();
92};
93
94}
95
96#endif
97
98// Local Variables:
99// mode: c++
100// c-file-style: "ETS"
101// End:
static std::ostream & out0()
Return an ostream that writes from node 0.
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
Restores objects that derive from SavableState.
Definition statein.h:70
Serializes objects that derive from SavableState.
Definition stateout.h:61
This provides a Kohn-Sham implementation for unrestricted-orbital open-shell systems.
Definition uks.h:47
int value_implemented() const
Information about the availability of values, gradients, and hessians.
UKS(const Ref< KeyVal > &)
This KeyVal constructor reads the following keywords:
void save_data_state(StateOut &)
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR ...
void print(std::ostream &o=ExEnv::out0()) const
Print information about the object.
A base class for unrestricted self-consistent-field methods.
Definition uscf.h:42

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