[0b990d] | 1 | //
|
---|
| 2 | // tbint.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 | #ifndef _chemistry_qc_cints_tbint_h
|
---|
| 29 | #define _chemistry_qc_cints_tbint_h
|
---|
| 30 |
|
---|
| 31 | #include <chemistry/qc/basis/tbint.h>
|
---|
| 32 | #include <chemistry/qc/cints/int2e.h>
|
---|
| 33 |
|
---|
| 34 | namespace sc {
|
---|
| 35 |
|
---|
| 36 | // Types of available 2-electron integral evaluators
|
---|
| 37 | typedef enum {erieval = 0, grteval = 1, greval = 2} tbinteval;
|
---|
| 38 |
|
---|
| 39 | /** This implements electron repulsion integrals in the IntCints library. */
|
---|
| 40 | class TwoBodyIntCints : public TwoBodyInt {
|
---|
| 41 | protected:
|
---|
| 42 | Ref<Int2eCints> int2ecints_;
|
---|
| 43 |
|
---|
| 44 | public:
|
---|
| 45 | TwoBodyIntCints(Integral*integral,
|
---|
| 46 | const Ref<GaussianBasisSet>&b1,
|
---|
| 47 | const Ref<GaussianBasisSet>&b2,
|
---|
| 48 | const Ref<GaussianBasisSet>&b3,
|
---|
| 49 | const Ref<GaussianBasisSet>&b4,
|
---|
| 50 | size_t storage, tbinteval int2etype);
|
---|
| 51 | ~TwoBodyIntCints();
|
---|
| 52 |
|
---|
| 53 | int log2_shell_bound(int,int,int,int);
|
---|
| 54 | void compute_shell(int,int,int,int);
|
---|
| 55 |
|
---|
| 56 | size_t used_storage() const { return int2ecints_->storage_used(); }
|
---|
| 57 | void set_integral_storage(size_t storage);
|
---|
| 58 |
|
---|
| 59 | const double *buffer(tbint_type te_type) const {
|
---|
| 60 | return int2ecints_->buffer(te_type);
|
---|
| 61 | }
|
---|
| 62 | };
|
---|
| 63 |
|
---|
| 64 | /** This implements electron repulsion derivative integrals in the IntV3
|
---|
| 65 | library. */
|
---|
| 66 | class TwoBodyDerivIntCints : public TwoBodyDerivInt {
|
---|
| 67 | protected:
|
---|
| 68 | Ref<Int2eCints> int2ecints_;
|
---|
| 69 |
|
---|
| 70 | public:
|
---|
| 71 | TwoBodyDerivIntCints(Integral*integral,
|
---|
| 72 | const Ref<GaussianBasisSet>&b1,
|
---|
| 73 | const Ref<GaussianBasisSet>&b2,
|
---|
| 74 | const Ref<GaussianBasisSet>&b3,
|
---|
| 75 | const Ref<GaussianBasisSet>&b4,
|
---|
| 76 | size_t storage, tbinteval int2etype);
|
---|
| 77 | ~TwoBodyDerivIntCints();
|
---|
| 78 |
|
---|
| 79 | int log2_shell_bound(int,int,int,int);
|
---|
| 80 | void compute_shell(int,int,int,int,DerivCenters&);
|
---|
| 81 |
|
---|
| 82 | size_t used_storage() const { return int2ecints_->storage_used(); }
|
---|
| 83 | };
|
---|
| 84 |
|
---|
| 85 | }
|
---|
| 86 |
|
---|
| 87 | #endif
|
---|
| 88 |
|
---|
| 89 | // Local Variables:
|
---|
| 90 | // mode: c++
|
---|
| 91 | // c-file-style: "CLJ"
|
---|
| 92 | // End:
|
---|