MPQC 2.3.1
uhf.h
1//
2// uhf.h --- definition of the unrestricted Hartree-Fock 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_uhf_h
29#define _chemistry_qc_scf_uhf_h
30
31#ifdef __GNUC__
32#pragma interface
33#endif
34
35#include <chemistry/qc/scf/uscf.h>
36
37namespace sc {
38
39// //////////////////////////////////////////////////////////////////////////
40
44class UHF: public UnrestrictedSCF {
45 public:
46 UHF(StateIn&);
52 ~UHF();
53
55
56 void print(std::ostream&o=ExEnv::out0()) const;
57
58 void two_body_energy(double &ec, double &ex);
59
60 int value_implemented() const;
61 int gradient_implemented() const;
62
63 protected:
64 void ao_fock(double accuracy);
65 void two_body_deriv(double*);
66};
67
68}
69
70#endif
71
72// Local Variables:
73// mode: c++
74// c-file-style: "ETS"
75// End:
static std::ostream & out0()
Return an ostream that writes from node 0.
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 an unrestricted Hartree-Fock implementation.
Definition: uhf.h:44
void save_data_state(StateOut &)
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR ...
UHF(const Ref< KeyVal > &)
The UHF KeyVal constructor reads no keywords.
int value_implemented() const
Information about the availability of values, gradients, and hessians.
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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