grt.h
//
// grt.h
//
// Copyright (C) 2001 Edward Valeev
//
// Author: Edward Valeev <edward.valeev@chemistry.gatech.edu>
// Maintainer: EV
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB. If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//
#ifdef __GNUG__
#pragma interface
#endif
#ifndef _chemistry_qc_cints_grt_h
#define _chemistry_qc_cints_grt_h
#include <limits.h>
#include <util/ref/ref.h>
#include <chemistry/qc/basis/basis.h>
#include <chemistry/qc/cints/shellpairs.h>
#include <chemistry/qc/intv3/fjt.h>
#include <chemistry/qc/cints/int2e.h>
#include <libr12/libr12.h>
namespace sc {
class Integral;
class GRTCints: public Int2eCints {
private:
// Number of integral types produced
// static const int num_te_types_ = 4;
#define num_te_types_ 4
// Storage for target integrals
double *target_ints_buffer_[num_te_types_];
/*--- Intermediate scratch arrays (may be used in new[] and delete[]) ---*/
double *cart_ints_[num_te_types_]; // cartesian integrals, in by-contraction-quartet order
double *sphharm_ints_; // transformed integrals, in by-contraction-quartet order
double *perm_ints_; // redundant target integrals in shell quartet order, shells permuted
/*--- Pointers to scratch arrays (never used in new[] and delete[]) ---*/
double *prim_ints_[num_te_types_]; // this points to the appropriate location for raw integrals
double *contr_quartets_[num_te_types_];
double *shell_quartet_[num_te_types_];
/*--- Precomputed data ---*/
Ref<ShellPairsCints> shell_pairs12_;
Ref<ShellPairsCints> shell_pairs34_;
/*--- Internally used "interfaces" ---*/
struct {
int p12, p34, p13p24; // flags indicating if functions were permuted
ShellPairCints *shell_pair12, *shell_pair34; // Shell pairs corresponding to the original
// (before permutation) order of shell
int *op1, *op2, *op3, *op4; // pointers to the primitive indices in the original order
double A[3], B[3], C[3], D[3];
double AB2, CD2;
int gc1, gc2, gc3, gc4;
int p1, p2, p3, p4;
int am;
} quartet_info_;
void grt_quartet_data_(prim_data *Data, double scale);
/*--- Compute engines ---*/
Libr12_t Libr12_;
Ref<FJT> Fm_Eval_;
public:
GRTCints(Integral *,
const Ref<GaussianBasisSet>&,
const Ref<GaussianBasisSet>&,
const Ref<GaussianBasisSet>&,
const Ref<GaussianBasisSet>&,
size_t storage);
~GRTCints();
double *buffer(TwoBodyInt::tbint_type te_type) const {
if (te_type == TwoBodyInt::eri ||
te_type == TwoBodyInt::r12 ||
te_type == TwoBodyInt::r12t1 ||
te_type == TwoBodyInt::r12t2)
return target_ints_buffer_[te_type];
else
return 0;
}
static size_t storage_required(const Ref<GaussianBasisSet>& b1,
const Ref<GaussianBasisSet>& b2 = 0,
const Ref<GaussianBasisSet>& b3 = 0,
const Ref<GaussianBasisSet>& b4 = 0);
// evaluate integrals
void compute_quartet(int*, int*, int*, int*);
};
#include <chemistry/qc/cints/grt_quartet_data.h>
/* Libr12StaticInterface is an initializer class for the static part
of libr12's interface (one per executable) */
class Libr12StaticInterface {
bool ready;
public:
Libr12StaticInterface() { init_libr12_base(); ready = true; }
~Libr12StaticInterface() { ready = false; }
};
}
#endif
// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End: