source: src/Fragmentation/HessianMatrix.hpp@ dcbb5d

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Last change on this file since dcbb5d was a9b86d, checked in by Frederik Heber <heber@…>, 13 years ago

Split up modules parser.[ch]pp into one module per class.

  • fixed inclusion of parser.hpp in some other files.
  • for the moment we have to use libMolecuilderUI for joiner and analyzer.
  • Removed inline definition from FixedDigitNumber().
  • Property mode set to 100644
File size: 885 bytes
Line 
1/*
2 * HessianMatrix.hpp
3 *
4 * Created on: Sep 15, 2011
5 * Author: heber
6 */
7
8#ifndef HESSIANMATRIX_HPP_
9#define HESSIANMATRIX_HPP_
10
11// include config.h
12#ifdef HAVE_CONFIG_H
13#include <config.h>
14#endif
15
16#include "MatrixContainer.hpp"
17
18class KeySetsContainer;
19
20/** Represents a parsed hessian matrix (second derivatives).
21 *
22 */
23class HessianMatrix : public MatrixContainer {
24 public:
25 HessianMatrix();
26 //~HessianMatrix();
27 bool ParseIndices(char *name);
28 bool SumSubManyBodyTerms(class MatrixContainer &MatrixValues, class KeySetsContainer &KeySets, int Order);
29 bool SumSubHessians(class HessianMatrix &Fragments, class KeySetsContainer &KeySets, int Order, double sign);
30 bool ParseFragmentMatrix(const char *name, const char *prefix, std::string suffix, int skiplines, int skipcolumns);
31 private:
32 bool IsSymmetric;
33};
34
35
36
37#endif /* HESSIANMATRIX_HPP_ */
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