MPQC  3.0.0-alpha
esp.h
1 //
2 // esp.h
3 //
4 // Copyright (C) 2006 Toon Verstraelen.
5 //
6 // Author: Toon Verstraelen
7 //
8 // This file is free software; you can redistribute it and/or modify
9 // it under the terms of the GNU General Public License as published by
10 // the Free Software Foundation; either version 2, or (at your option)
11 // any later version.
12 //
13 // This file is distributed in the hope that it will be useful,
14 // but WITHOUT ANY WARRANTY; without even the implied warranty of
15 // MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
16 // GNU General Public License for more details.
17 //
18 // You should have received a copy of the GNU General Public License
19 // along with the MPQC; see the file COPYING. If not, write to
20 // the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
21 //
22 
23 #ifndef _chemistry_qc_wfn_esp_h
24 #define _chemistry_qc_wfn_esp_h
25 
26 #include <chemistry/qc/wfn/wfn.h>
27 #include <chemistry/molecule/molecule.h>
28 #include <math/mmisc/grid.h>
29 
30 namespace sc {
31 
35  protected:
36  Ref<Wavefunction> wfn_;
37  Ref<SymmSCMatrix> ao_density_;
38  Ref<SymmSCMatrix> pc_mat_;
39  bool electronic_;
40  bool nuclear_;
41 
42  void initialize();
43  void label(char* buffer);
45  double calculate_value(SCVector3 point);
46  public:
62 };
63 
64 }
65 
66 #endif
67 
68 // Local Variables:
69 // mode: c++
70 // c-file-style: "CLJ"
71 // End:
sc::Ref
A template class that maintains references counts.
Definition: ref.h:361
sc::WriteElectrostaticPotential
The WriteElectrostaticPotential class writes the electrostatic potential at user defined grid points ...
Definition: esp.h:34
sc::WriteElectrostaticPotential::WriteElectrostaticPotential
WriteElectrostaticPotential(const Ref< KeyVal > &)
The KeyVal constructor.
sc::WriteElectrostaticPotential::calculate_value
double calculate_value(SCVector3 point)
Returns the value of the scalar function at the given coordinate.
sc::WriteGrid
The abstract WriteGrid class provides an interface for writing the value of a scalar function evaluat...
Definition: grid.h:85
sc::WriteElectrostaticPotential::label
void label(char *buffer)
A label that identifies the scalar function evaluated at the grid points, is written to the buffer ar...
sc::SCVector3
a 3-element version of SCVector
Definition: vector3.h:43
sc::WriteElectrostaticPotential::get_molecule
Ref< Molecule > get_molecule()
Returns the molecule around which the grid values are calculated.
sc::WriteElectrostaticPotential::initialize
void initialize()
Prepares some pre-caculated values before the repetitive grid calculations are perfomed.
sc
Contains all MPQC code up to version 3.
Definition: mpqcin.h:14

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