libghemical-dev 3.0.0-2ubuntu1 / usr / include / ghemical / eng1_qm_mpqc.h

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// ENG1_QM1_MPQC.H : the MPQC engine.

// Copyright (C) 2000 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_QM1_MPQC_H
#define ENG1_QM1_MPQC_H

#include "libghemical-features.h"

#ifdef ENABLE_MPQC

class eng1_qm_mpqc;

/*################################################################################################*/

#include "eng1_qm.h"

#include <fstream>
using namespace std;

#include <util/keyval/keyval.h>			// KeyVal

#include <util/group/message.h>			// MessageGrp
#include <util/group/thread.h>			// ThreadGrp

#include <chemistry/molecule/energy.h>		// MolecularEnergy
#include <chemistry/qc/wfn/obwfn.h>		// OneBodyWavefunction
#include <chemistry/qc/wfn/wfn.h>		// Wavefunction

#include <math/scmat/abstract.h>		// SCMatrix

#if(SC_MAJOR_VERSION > 1 && SC_MINOR_VERSION > 0)

using namespace sc;	// the namespace "sc" was added in version 2.1.0, apparently.

#endif

/*################################################################################################*/

/**	The MPQC "wrapper" engine class...

	Strategy: 
	Initialize using a standard MPQC input file -> we will have also an input file 
	generator. For each different situation (closed shell, open shell, whatever) we 
	will have a different class. This is only for closed shell cases -> split this 
	to a base class/derived classes in future!!!!! For example, open shell cases 
	might have separate matrices for alpha and beta orbitals etc... 
*/

class eng1_qm_mpqc : public eng1_qm
{
	protected:
	
	static i32u ifile_name_counter;
	
#if(SC_MAJOR_VERSION == 1)
	
	RefMessageGrp grp;
	RefThreadGrp thread;
	
	RefParsedKeyVal parsedkv;
	RefKeyVal keyval;
	
	RefMolecularEnergy mole;
	
	RefOneBodyWavefunction obwfn;		// for plotting...
	RefWavefunction wfn;			// for plotting...
	
#else	// assume SC_MAJOR_VERSION == 2

	Ref<MessageGrp> grp;
	Ref<ThreadGrp> thread;
	
	Ref<ParsedKeyVal> parsedkv;
	Ref<KeyVal> keyval;
	
	Ref<MolecularEnergy> mole;
	
	Ref<OneBodyWavefunction> obwfn;		// for plotting...
	Ref<Wavefunction> wfn;			// for plotting...
	
#endif
	
	public:
	
	eng1_qm_mpqc(setup *, i32u, i32u);
	~eng1_qm_mpqc(void);
	
	void GetInputFileName(char *, i32u);
	void WriteInputFile(ofstream &, i32s);
	
	i32s GetOrbitalCount(void);		// virtual
	f64 GetOrbitalEnergy(i32s);		// virtual
	
	i32s GetElectronCount(void);			// virtual
	
/**	It seems that we get the energy in atomic units... A set of unit conversion 
	functions should be made that makes conversions si-units <-> atomic units <-> 
	whatever units. These engine classes should have some "states" which determine 
	units that are printed out ?!?!?!?!?!?
*/
	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_MPQC
#endif	// ENG1_QM1_MPQC_H

// eof

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