/usr/include/ghemical/eng1_qm_mopac.h is in libghemical-dev 3.0.0-2ubuntu1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 | // ENG1_QM_MOPAC.H : the MOPAC engine.
// Copyright (C) 2001 Tommi Hassinen.
// This package is free software; you can redistribute it and/or modify
// it under the terms of the GNU General Public License as published by
// the Free Software Foundation; either version 2 of the License, or
// (at your option) any later version.
// This package is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
// GNU General Public License for more details.
// You should have received a copy of the GNU General Public License
// along with this package; if not, write to the Free Software
// Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA
/*################################################################################################*/
#ifndef ENG1_QM_MOPAC_H
#define ENG1_QM_MOPAC_H
#ifdef ENABLE_MOPAC7
class eng1_qm_mopac;
/*################################################################################################*/
#include "eng1_qm.h"
/*################################################################################################*/
class eng1_qm_mopac : public eng1_qm
{
private:
static eng1_qm_mopac * mopac_lock;
protected:
public:
eng1_qm_mopac(setup *, i32u, i32u);
~eng1_qm_mopac(void);
void FixMeLaterTSS(void);
static eng1_qm_mopac * GetLock(void) { return mopac_lock; }
i32s GetOrbitalCount(void); // virtual
f64 GetOrbitalEnergy(i32s); // virtual
i32s GetElectronCount(void); // virtual
void Compute(i32u, bool = false); // virtual
void SetupPlotting(void); // virtual
fGL GetESP(fGL *, fGL *); // virtual
fGL GetElDens(fGL *, fGL *); // virtual
fGL GetOrbital(fGL *, fGL *); // virtual
fGL GetOrbDens(fGL *, fGL *); // virtual
};
/*################################################################################################*/
#endif // ENABLE_MOPAC7
#endif // ENG1_QM_MOPAC_H
// eof
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