MPQC 2.3.1
clscf.h
1//
2// clscf.h --- definition of the closed shell 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_clscf_h
29#define _chemistry_qc_scf_clscf_h
30
31#ifdef __GNUC__
32#pragma interface
33#endif
34
35#include <chemistry/qc/scf/scf.h>
36
37namespace sc {
38
39// //////////////////////////////////////////////////////////////////////////
40
43class CLSCF: public SCF {
44 protected:
45 Ref<PointGroup> most_recent_pg_;
46 int user_occupations_;
47 int tndocc_;
48 int nirrep_;
49 int *initial_ndocc_;
50 int *ndocc_;
51
52 ResultRefSymmSCMatrix cl_fock_;
53
54 public:
55 CLSCF(StateIn&);
71 ~CLSCF();
72
74
75 void print(std::ostream&o=ExEnv::out0()) const;
76
77 double occupation(int irrep, int vectornum);
78
79 int n_fock_matrices() const;
87
89
91
92 // returns 0
94
95 protected:
96 // these are temporary data, so they should not be checkpointed
97 RefSymmSCMatrix cl_dens_;
98 RefSymmSCMatrix cl_dens_diff_;
99 RefSymmSCMatrix cl_gmat_;
100
101 void set_occupations(const RefDiagSCMatrix& evals);
102
103 // scf things
104 void init_vector();
105 void done_vector();
106 void reset_density();
107 double new_density();
108 double scf_energy();
109
110 Ref<SCExtrapData> extrap_data();
111
112 // gradient things
113 void init_gradient();
114 void done_gradient();
115
116 RefSymmSCMatrix lagrangian();
117 RefSymmSCMatrix gradient_density();
118
119 // hessian things
120 void init_hessian();
121 void done_hessian();
122
123 // The Hartree-Fock derivatives
124 void two_body_deriv_hf(double*grad,double exchange_fraction);
125};
126
127}
128
129#endif
130
131// Local Variables:
132// mode: c++
133// c-file-style: "ETS"
134// End:
The CLSCF class is a base for classes implementing a self-consistent procedure for closed-shell molec...
Definition clscf.h:43
RefSymmSCMatrix density()
Returns the SO density.
CLSCF(const Ref< KeyVal > &)
The KeyVal constructor:
double occupation(int irrep, int vectornum)
Returns the occupation.
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 closed-shell Fock matrix in AO basis (excluding XC contribution in KS DFT).
RefSymmSCMatrix effective_fock()
Returns closed-shell Fock matrix in MO basis (including XC contribution for KS DFT).
void print(std::ostream &o=ExEnv::out0()) const
Print information about the object.
int spin_polarized()
Return 1 if the alpha density is not equal to the beta density.
void symmetry_changed()
Call this if you have changed the molecular symmetry of the molecule contained by this MolecularEnerg...
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 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

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