| [0b990d] | 1 | //
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| 2 | // primpairs.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 | #ifdef __GNUG__
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| 29 | #pragma interface
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| 30 | #endif
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| 31 |
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| 32 | #ifndef _chemistry_qc_cints_primpairs_h
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| 33 | #define _chemistry_qc_cints_primpairs_h
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| 34 |
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| 35 | #include <util/ref/ref.h>
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| 36 | #include <chemistry/qc/basis/basis.h>
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| 37 |
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| 38 | namespace sc {
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| 39 |
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| 40 | typedef struct {
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| 41 | double P[3];
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| 42 | double gamma;
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| 43 | double ovlp;
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| 44 | } prim_pair_t;
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| 45 |
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| 46 | /** PrimPairsCints contains primitive pair data */
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| 47 | class PrimPairsCints : public RefCount {
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| 48 | Ref<GaussianBasisSet> bs1_;
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| 49 | Ref<GaussianBasisSet> bs2_;
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| 50 | int nprim1_;
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| 51 | int nprim2_;
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| 52 | prim_pair_t *prim_pair_;
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| 53 |
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| 54 | public:
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| 55 | PrimPairsCints(const Ref<GaussianBasisSet>&,
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| 56 | const Ref<GaussianBasisSet>&);
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| 57 | ~PrimPairsCints();
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| 58 |
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| 59 | prim_pair_t* prim_pair(int p1, int p2) const { return prim_pair_ + p1*nprim2_ + p2; };
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| 60 | double P(int p1, int p2, int xyz) const { return prim_pair_[p1*nprim2_ + p2].P[xyz]; };
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| 61 | double gamma(int p1, int p2) const { return prim_pair_[p1*nprim2_ + p2].gamma; };
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| 62 | double ovlp(int p1, int p2) const { return prim_pair_[p1*nprim2_ + p2].ovlp; };
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| 63 |
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| 64 | };
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| 65 |
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| 66 | }
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| 67 |
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| 68 | #endif
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| 69 |
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| 70 | // Local Variables:
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| 71 | // mode: c++
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| 72 | // c-file-style: "CLJ"
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| 73 | // End:
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