MPQC 2.3.1
hsosks.h
1//
2// hsosks.h --- definition of the restricted open shell Kohn-Sham SCF class
3// derived from clks.h
4//
5// Copyright (C) 1997 Limit Point Systems, Inc.
6//
7// Author: Edward Seidl <seidl@janed.com>
8// Maintainer: LPS
9//
10// This file is part of the SC Toolkit.
11//
12// The SC Toolkit is free software; you can redistribute it and/or modify
13// it under the terms of the GNU Library General Public License as published by
14// the Free Software Foundation; either version 2, or (at your option)
15// any later version.
16//
17// The SC Toolkit is distributed in the hope that it will be useful,
18// but WITHOUT ANY WARRANTY; without even the implied warranty of
19// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
20// GNU Library General Public License for more details.
21//
22// You should have received a copy of the GNU Library General Public License
23// along with the SC Toolkit; see the file COPYING.LIB. If not, write to
24// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
25//
26// The U.S. Government is granted a limited license as per AL 91-7.
27//
28
29#ifndef _chemistry_qc_dft_hsosks_h
30#define _chemistry_qc_dft_hsosks_h
31
32#ifdef __GNUC__
33#pragma interface
34#endif
35
36#include <chemistry/qc/scf/hsosscf.h>
37#include <chemistry/qc/dft/integrator.h>
38#include <chemistry/qc/dft/functional.h>
39
40namespace sc {
41
42// //////////////////////////////////////////////////////////////////////////
43
48class HSOSKS: public HSOSSCF {
49 protected:
50 Ref<DenIntegrator> integrator_;
51 Ref<DenFunctional> functional_;
52 RefSymmSCMatrix vxc_a_;
53 RefSymmSCMatrix vxc_b_;
54
55 RefSymmSCMatrix cl_vxc();
56 RefSymmSCMatrix op_vxc();
57
58 public:
75 ~HSOSKS();
76
78
79 void print(std::ostream&o=ExEnv::out0()) const;
80
81 void two_body_energy(double &ec, double &ex);
82
83 int value_implemented() const;
84 int gradient_implemented() const;
85
86 protected:
87 void ao_fock(double accuracy);
88 double exc_;
89 double scf_energy();
90 Ref<SCExtrapData> extrap_data();
91 RefSymmSCMatrix effective_fock();
92
93 void init_vector();
94 void done_vector();
95
96 void two_body_deriv(double*);
97
98 RefSymmSCMatrix lagrangian();
99};
100
101}
102
103#endif
104
105// Local Variables:
106// mode: c++
107// c-file-style: "ETS"
108// End:
static std::ostream & out0()
Return an ostream that writes from node 0.
This provides a Kohn-Sham implementation for restricted-orbital high-spin open-shell systems.
Definition hsosks.h:48
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.
HSOSKS(const Ref< KeyVal > &)
This KeyVal constructor reads the following keywords:
int value_implemented() const
Information about the availability of values, gradients, and hessians.
The HSOSSCF class is a base for classes implementing a self-consistent procedure for high-spin open-s...
Definition hsosscf.h:43
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

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