| 1 | //
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| 2 | // obint.h
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| 3 | //
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| 4 | // Copyright (C) 2001 Edward Valeev
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| 5 | //
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| 6 | // Author: Edward Valeev <edward.valeev@chemistry.gatech.edu>
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| 7 | // Maintainer: EV
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| 8 | //
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| 9 | // This file is part of the SC Toolkit.
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| 10 | //
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| 11 | // The SC Toolkit is free software; you can redistribute it and/or modify
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| 12 | // it under the terms of the GNU Library General Public License as published by
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| 13 | // the Free Software Foundation; either version 2, or (at your option)
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| 14 | // any later version.
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| 15 | //
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| 16 | // The SC Toolkit is distributed in the hope that it will be useful,
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| 17 | // but WITHOUT ANY WARRANTY; without even the implied warranty of
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| 18 | // MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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| 19 | // GNU Library General Public License for more details.
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| 20 | //
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| 21 | // You should have received a copy of the GNU Library General Public License
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| 22 | // along with the SC Toolkit; see the file COPYING.LIB. If not, write to
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| 23 | // the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
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| 24 | //
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| 25 | // The U.S. Government is granted a limited license as per AL 91-7.
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| 26 | //
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| 27 |
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| 28 | #ifndef _chemistry_qc_cints_obint_h
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| 29 | #define _chemistry_qc_cints_obint_h
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| 30 |
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| 31 | #include <chemistry/qc/basis/obint.h>
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| 32 | #include <chemistry/qc/cints/int1e.h>
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| 33 |
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| 34 | namespace sc {
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| 35 |
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| 36 | /** This implements most one body integrals in the Cints library. It is
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| 37 | given a function pointer to the Int1e member that computes the
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| 38 | particular integral of interest. */
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| 39 | class OneBodyIntCints : public OneBodyInt {
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| 40 | Ref<Int1eCints> int1ecints_;
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| 41 | typedef void (Int1eCints::*IntegralFunction)(int,int);
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| 42 | IntegralFunction intfunc_;
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| 43 | public:
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| 44 | OneBodyIntCints(Integral*,
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| 45 | const Ref<GaussianBasisSet>&, const Ref<GaussianBasisSet>&,
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| 46 | IntegralFunction);
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| 47 | ~OneBodyIntCints();
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| 48 |
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| 49 | void set_multipole_origin(const Ref<DipoleData>&);
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| 50 | void set_EdotV_origin(const Ref<EfieldDotVectorData>&);
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| 51 | void set_Q_origin(const Ref<PointChargeData>&);
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| 52 |
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| 53 | void compute_shell(int,int);
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| 54 |
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| 55 | bool cloneable();
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| 56 | Ref<OneBodyInt> clone();
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| 57 | };
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| 58 |
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| 59 | }
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| 60 |
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| 61 | #endif
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| 62 |
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| 63 | // Local Variables:
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| 64 | // mode: c++
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| 65 | // c-file-style: "CLJ"
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| 66 | // End:
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