MPQC 2.3.1
clhf.h
1//
2// clhf.h --- definition of the closed shell Hartree-Fock 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_clhf_h
29#define _chemistry_qc_scf_clhf_h
30
31#ifdef __GNUC__
32#pragma interface
33#endif
34
35#include <chemistry/qc/scf/clscf.h>
36
37namespace sc {
38
39// //////////////////////////////////////////////////////////////////////////
40
42class CLHF: public CLSCF {
43 public:
44 CLHF(StateIn&);
45 CLHF(const Ref<KeyVal>&);
46 ~CLHF();
47
49
50 void print(std::ostream&o=ExEnv::out0()) const;
51
52 void two_body_energy(double &ec, double &ex);
53
54 int value_implemented() const;
55 int gradient_implemented() const;
56
57 protected:
58 void ao_fock(double accuracy);
59 void two_body_deriv(double*);
60};
61
62}
63
64#endif
65
66// Local Variables:
67// mode: c++
68// c-file-style: "ETS"
69// End:
CLHF is a Hartree-Fock specialization of CLSCF.
Definition clhf.h:42
void save_data_state(StateOut &)
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR ...
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.
The CLSCF class is a base for classes implementing a self-consistent procedure for closed-shell molec...
Definition clscf.h:43
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

Generated at Fri Jan 31 2025 00:00:00 for MPQC 2.3.1 using the documentation package Doxygen 1.12.0.