| 1 | //
|
|---|
| 2 | // primpairs.h
|
|---|
| 3 | //
|
|---|
| 4 | // Copyright (C) 2001 Edward Valeev
|
|---|
| 5 | //
|
|---|
| 6 | // Author: Edward Valeev <edward.valeev@chemistry.gatech.edu>
|
|---|
| 7 | // Maintainer: EV
|
|---|
| 8 | //
|
|---|
| 9 | // This file is part of the SC Toolkit.
|
|---|
| 10 | //
|
|---|
| 11 | // The SC Toolkit is free software; you can redistribute it and/or modify
|
|---|
| 12 | // it under the terms of the GNU Library General Public License as published by
|
|---|
| 13 | // the Free Software Foundation; either version 2, or (at your option)
|
|---|
| 14 | // any later version.
|
|---|
| 15 | //
|
|---|
| 16 | // The SC Toolkit is distributed in the hope that it will be useful,
|
|---|
| 17 | // but WITHOUT ANY WARRANTY; without even the implied warranty of
|
|---|
| 18 | // MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
|
|---|
| 19 | // GNU Library General Public License for more details.
|
|---|
| 20 | //
|
|---|
| 21 | // You should have received a copy of the GNU Library General Public License
|
|---|
| 22 | // along with the SC Toolkit; see the file COPYING.LIB. If not, write to
|
|---|
| 23 | // the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
|
|---|
| 24 | //
|
|---|
| 25 | // The U.S. Government is granted a limited license as per AL 91-7.
|
|---|
| 26 | //
|
|---|
| 27 |
|
|---|
| 28 | #ifdef __GNUG__
|
|---|
| 29 | #pragma interface
|
|---|
| 30 | #endif
|
|---|
| 31 |
|
|---|
| 32 | #ifndef _chemistry_qc_cints_primpairs_h
|
|---|
| 33 | #define _chemistry_qc_cints_primpairs_h
|
|---|
| 34 |
|
|---|
| 35 | #include <util/ref/ref.h>
|
|---|
| 36 | #include <chemistry/qc/basis/basis.h>
|
|---|
| 37 |
|
|---|
| 38 | namespace sc {
|
|---|
| 39 |
|
|---|
| 40 | typedef struct {
|
|---|
| 41 | double P[3];
|
|---|
| 42 | double gamma;
|
|---|
| 43 | double ovlp;
|
|---|
| 44 | } prim_pair_t;
|
|---|
| 45 |
|
|---|
| 46 | /** PrimPairsCints contains primitive pair data */
|
|---|
| 47 | class PrimPairsCints : public RefCount {
|
|---|
| 48 | Ref<GaussianBasisSet> bs1_;
|
|---|
| 49 | Ref<GaussianBasisSet> bs2_;
|
|---|
| 50 | int nprim1_;
|
|---|
| 51 | int nprim2_;
|
|---|
| 52 | prim_pair_t *prim_pair_;
|
|---|
| 53 |
|
|---|
| 54 | public:
|
|---|
| 55 | PrimPairsCints(const Ref<GaussianBasisSet>&,
|
|---|
| 56 | const Ref<GaussianBasisSet>&);
|
|---|
| 57 | ~PrimPairsCints();
|
|---|
| 58 |
|
|---|
| 59 | prim_pair_t* prim_pair(int p1, int p2) const { return prim_pair_ + p1*nprim2_ + p2; };
|
|---|
| 60 | double P(int p1, int p2, int xyz) const { return prim_pair_[p1*nprim2_ + p2].P[xyz]; };
|
|---|
| 61 | double gamma(int p1, int p2) const { return prim_pair_[p1*nprim2_ + p2].gamma; };
|
|---|
| 62 | double ovlp(int p1, int p2) const { return prim_pair_[p1*nprim2_ + p2].ovlp; };
|
|---|
| 63 |
|
|---|
| 64 | };
|
|---|
| 65 |
|
|---|
| 66 | }
|
|---|
| 67 |
|
|---|
| 68 | #endif
|
|---|
| 69 |
|
|---|
| 70 | // Local Variables:
|
|---|
| 71 | // mode: c++
|
|---|
| 72 | // c-file-style: "CLJ"
|
|---|
| 73 | // End:
|
|---|
