MPQC 2.3.1

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eri.h

    00001 //
    00002 // eri.h
    00003 //
    00004 // Copyright (C) 2001 Edward Valeev
    00005 //
    00006 // Author: Edward Valeev <edward.valeev@chemistry.gatech.edu>
    00007 // Maintainer: EV
    00008 //
    00009 // This file is part of the SC Toolkit.
    00010 //
    00011 // The SC Toolkit is free software; you can redistribute it and/or modify
    00012 // it under the terms of the GNU Library General Public License as published by
    00013 // the Free Software Foundation; either version 2, or (at your option)
    00014 // any later version.
    00015 //
    00016 // The SC Toolkit is distributed in the hope that it will be useful,
    00017 // but WITHOUT ANY WARRANTY; without even the implied warranty of
    00018 // MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
    00019 // GNU Library General Public License for more details.
    00020 //
    00021 // You should have received a copy of the GNU Library General Public License
    00022 // along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
    00023 // the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
    00024 //
    00025 // The U.S. Government is granted a limited license as per AL 91-7.
    00026 //
    00027
    00028 #ifdef __GNUG__
    00029 #pragma interface
    00030 #endif
    00031
    00032 #ifndef _chemistry_qc_cints_eri_h
    00033 #define _chemistry_qc_cints_eri_h
    00034
    00035 #include <limits.h>
    00036
    00037 #include <util/ref/ref.h>
    00038 #include <chemistry/qc/basis/basis.h>
    00039 #include <chemistry/qc/cints/shellpairs.h>
    00040 #include <chemistry/qc/intv3/fjt.h>
    00041 #include <chemistry/qc/cints/int2e.h>
    00042 extern "C" {
    00043 #include <libint/libint.h>
    00044 }
    00045
    00046 namespace sc {
    00047
    00048 class Integral;
    00049
    00051 class EriCints: public Int2eCints {
    00052   private:
    00053
    00054     // Storage for target integrals
    00055     double *target_ints_buffer_;
    00056
    00057     /*--- Intermediate scratch arrays (may be used in new[] and delete[]) ---*/
    00058     double *cart_ints_;       // cartesian integrals, in by-contraction-quartet order
    00059     double *sphharm_ints_;    // transformed integrals, in by-contraction-quartet order
    00060     double *perm_ints_;       // redundant target integrals in shell quartet order, shells permuted
    00061
    00062     /*--- Pointers to scratch arrays (never used in new[] and delete[]) ---*/
    00063     double *prim_ints_;       // this points to the appropriate location for raw integrals
    00064     double *contr_quartets_;
    00065     double *shell_quartet_;
    00066
    00067     /*--- Precomputed data ---*/
    00068     Ref<ShellPairsCints> shell_pairs12_;
    00069     Ref<ShellPairsCints> shell_pairs34_;
    00070
    00071     /*--- Internally used "interfaces" ---*/
    00072     struct {
    00073       int p12, p34, p13p24;           // flags indicating if functions were permuted
    00074       ShellPairCints *shell_pair12, *shell_pair34;   // Shell pairs corresponding to the original
    00075                                                      // (before permutation) order of shell
    00076       int *op1, *op2, *op3, *op4;     // pointers to the primitive indices in the original order
    00078       double A[3], B[3], C[3], D[3];
    00079       double AB2, CD2;
    00080       int gc1, gc2, gc3, gc4;
    00081       int p1, p2, p3, p4;
    00082       int am;
    00083     } quartet_info_;
    00084     void eri_quartet_data_(prim_data *Data, double scale);
    00085     /*--- Compute engines ---*/
    00086     Libint_t Libint_;
    00087     Ref<FJT> Fm_Eval_;
    00088
    00089   public:
    00090     EriCints(Integral *,
    00091              const Ref<GaussianBasisSet>&,
    00092              const Ref<GaussianBasisSet>&,
    00093              const Ref<GaussianBasisSet>&,
    00094              const Ref<GaussianBasisSet>&,
    00095              size_t storage);
    00096     ~EriCints();
    00097
    00098     double *buffer(TwoBodyInt::tbint_type te_type) const {
    00099       if (te_type == TwoBodyInt::eri) return target_ints_buffer_;
    00100       else return 0;
    00101     }
    00102
    00103     static size_t storage_required(const Ref<GaussianBasisSet>& b1,
    00104                                    const Ref<GaussianBasisSet>& b2 = 0,
    00105                                    const Ref<GaussianBasisSet>& b3 = 0,
    00106                                    const Ref<GaussianBasisSet>& b4 = 0);
    00107
    00108     // evaluate ERIs (Coulomb)
    00109     void compute_quartet(int*, int*, int*, int*);
    00110 };
    00111
    00112 #include <chemistry/qc/cints/eri_quartet_data.h>
    00113
    00114 /* LibintStaticInterface is an initializer class for the static part
    00115    of libint's interface (one per executable) */
    00116 class LibintStaticInterface {
    00117     bool ready;
    00118
    00119     public:
    00120     LibintStaticInterface() { init_libint_base(); ready = true; }
    00121     ~LibintStaticInterface() { ready = false; }
    00122 };
    00123
    00124 }
    00125
    00126 #endif
    00127
    00128 // Local Variables:
    00129 // mode: c++
    00130 // c-file-style: "CLJ"
    00131 // End: