MPQC 2.3.1
eht.h
1//
2// eht.h
3//
4// Copyright (C) 1996 Limit Point Systems, Inc.
5//
6// Author: Curtis Janssen <cljanss@limitpt.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_wfn_eht_h
29#define _chemistry_qc_wfn_eht_h
30
31#ifdef __GNUC__
32#pragma interface
33#endif
34
35#include <chemistry/qc/wfn/obwfn.h>
36
37namespace sc {
38
39/* This computes the extended Huckel energy and wavefunction. It is useful
40 as a quick initial guess for other one body wavefunctions. */
42 private:
43 int nirrep_;
44 int *docc_;
45 int *socc_;
46 int total_charge_;
47 int user_occ_;
48
49 void fill_occ(const RefDiagSCMatrix &evals,
50 int ndocc, int *docc, int nsocc = 0, int *socc = 0);
51
52 void compute();
53
54 RefSymmSCMatrix h_eht_oso();
55
56 public:
60
62
63 double occupation(int irrep, int vectornum);
64
70
71 int value_implemented() const;
72};
73
74}
75
76#endif
77
78// Local Variables:
79// mode: c++
80// c-file-style: "ETS"
81// End:
Definition: eht.h:41
int spin_polarized()
Return 1 if the alpha density is not equal to the beta density.
RefSCMatrix oso_eigenvectors()
Returns the orthogonal MO (columns) to orthogonal-SO (rows) transformation matrix.
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 density()
Returns the SO density.
RefDiagSCMatrix eigenvalues()
Returns the MO basis eigenvalues.
int spin_unrestricted()
Return 1 if the alpha orbitals are not equal to the beta orbitals.
int value_implemented() const
Information about the availability of values, gradients, and hessians.
A OneBodyWavefunction is a MolecularEnergy that solves an effective one-body problem.
Definition: obwfn.h:41
The RefDiagSCMatrix class is a smart pointer to an DiagSCMatrix specialization.
Definition: matrix.h:380
The RefSCMatrix class is a smart pointer to an SCMatrix specialization.
Definition: matrix.h:135
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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