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#ifdef __GNUG__
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#pragma interface
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#endif
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#ifndef _chemistry_qc_cints_grt_h
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#define _chemistry_qc_cints_grt_h
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#include <limits.h>
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#include <util/ref/ref.h>
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#include <chemistry/qc/basis/basis.h>
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#include <chemistry/qc/cints/shellpairs.h>
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#include <chemistry/qc/intv3/fjt.h>
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#include <chemistry/qc/cints/int2e.h>
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#include <libr12/libr12.h>
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namespace sc {
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class Integral;
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00049 class GRTCints:
public Int2eCints {
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private:
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#define num_te_types_ 4
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double *target_ints_buffer_[num_te_types_];
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double *cart_ints_[num_te_types_];
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double *sphharm_ints_;
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double *perm_ints_;
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double *prim_ints_[num_te_types_];
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double *contr_quartets_[num_te_types_];
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double *shell_quartet_[num_te_types_];
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Ref<ShellPairsCints> shell_pairs12_;
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Ref<ShellPairsCints> shell_pairs34_;
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struct {
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int p12, p34, p13p24;
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ShellPairCints *shell_pair12, *shell_pair34;
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int *op1, *op2, *op3, *op4;
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double A[3], B[3], C[3], D[3];
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double AB2, CD2;
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int gc1, gc2, gc3, gc4;
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int p1, p2, p3, p4;
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int am;
00084 } quartet_info_;
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void grt_quartet_data_(prim_data *Data,
double scale);
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00087 Libr12_t Libr12_;
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Ref<FJT> Fm_Eval_;
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public:
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GRTCints(
Integral *,
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const Ref<GaussianBasisSet>&,
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const Ref<GaussianBasisSet>&,
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const Ref<GaussianBasisSet>&,
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const Ref<GaussianBasisSet>&,
00096 size_t storage);
00097 ~
GRTCints();
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00099 double *
buffer(TwoBodyInt::tbint_type te_type)
const {
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if (te_type == TwoBodyInt::eri ||
00101 te_type == TwoBodyInt::r12 ||
00102 te_type == TwoBodyInt::r12t1 ||
00103 te_type == TwoBodyInt::r12t2)
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return target_ints_buffer_[te_type];
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else
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return 0;
00107 }
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static size_t storage_required(
const Ref<GaussianBasisSet>& b1,
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const Ref<GaussianBasisSet>& b2 = 0,
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const Ref<GaussianBasisSet>& b3 = 0,
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const Ref<GaussianBasisSet>& b4 = 0);
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00114
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void compute_quartet(
int*,
int*,
int*,
int*);
00116 };
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#include <chemistry/qc/cints/grt_quartet_data.h>
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class Libr12StaticInterface {
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bool ready;
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public:
00126 Libr12StaticInterface() { init_libr12_base(); ready =
true; }
00127 ~Libr12StaticInterface() { ready =
false; }
00128 };
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00130 }
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#endif
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