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Searched refs:erieval (Results 1 – 16 of 16) sorted by relevance

/dports/science/libint2/libint-2.7.1/src/bin/test_eri/
H A Dprep_libint2.h95 erieval->veclen = veclen;
131 erieval->PA_x[v] = PAx;
134 erieval->PA_y[v] = PAy;
137 erieval->PA_z[v] = PAz;
140 erieval->PB_x[v] = PBx;
143 erieval->PB_y[v] = PBy;
146 erieval->PB_z[v] = PBz;
199 erieval->QC_x[v] = QCx;
202 erieval->QC_y[v] = QCy;
205 erieval->QC_z[v] = QCz;
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H A Dtime_eri.cc95 Libint_eri0_t* erieval = libint2::malloc<Libint_eri0_t>(contrdepth4); in main() local
97 LIBINT2_PREFIXED_NAME(libint2_init_eri0)(&erieval[0],max_am,0); in main()
104 prep_libint2(erieval,rsqset,0); in main()
105 erieval[0].nflops[0] = 0; in main()
111 erieval[0].contrdepth = contrdepth4; in main()
114 COMPUTE_XX_ERI_XX(&erieval[0]); in main()
120 …cout << "nflops = " << *(erieval[0].nflops) << " nints = " << nints << " wtime = " << (end_wall_ti… in main()
122 LIBINT2_PREFIXED_NAME(libint2_cleanup_eri0)(&erieval[0]); in main()
123 free(erieval); in main()
H A Dtest_eri.cc126 Libint_eri0_t* erieval = libint2::malloc<Libint_eri0_t>(contrdepth4); in main() local
128 LIBINT2_PREFIXED_NAME(libint2_init_eri0)(&erieval[0],max_am,0); in main()
129 prep_libint2(erieval,rsqset,0); in main()
141 erieval->zero_out_targets = 1; in main()
143 COMPUTE_XX_ERI_XX(erieval); in main()
146 erieval[0].contrdepth = contrdepth4; in main()
148 COMPUTE_XX_ERI_XX(&erieval[0]); in main()
237 const LIBINT2_REALTYPE new_eri = scale_target * erieval[0].targets[di][ijkl*veclen+v]; in main()
255 LIBINT2_PREFIXED_NAME(libint2_cleanup_eri0)(&erieval[0]); in main()
256 free(erieval); in main()
H A Dtest_eri_rys_vec.cc249 std::vector<Libint_t> erieval(contrdepth4 + 1); in main() local
251 for(auto& v:erieval) { v.nflops = new LIBINT2_UINT_LEAST64; v.nflops[0] = 0; } in main()
255 auto prep_data = [=,&erieval](Timers<3>& timers) { in main()
256 auto ev = erieval.begin(); in main()
382 VRR_GTG_1d_xx_xx<CartesianAxis_X,am0,am1,am2,am3,false>::compute(&erieval[0], in main()
384 erieval[0]._00_GTG1d_00_x); in main()
385 VRR_GTG_1d_xx_xx<CartesianAxis_Y,am0,am1,am2,am3,false>::compute(&erieval[0], in main()
387 erieval[0]._00_GTG1d_00_y); in main()
388 VRR_GTG_1d_xx_xx<CartesianAxis_Z,am0,am1,am2,am3,false>::compute(&erieval[0], in main()
390 erieval[0]._00_GTG1d_00_z); in main()
H A Dtest_eri_rys.cc245 …std::vector<Libint_t> erieval(contrdepth4 * npts); // data for each root will be held in its own L… in main() local
247 for(auto& v:erieval) { v.nflops = new LIBINT2_UINT_LEAST64; v.nflops[0] = 0; } in main()
353 prep_data(&erieval[0], timers); in main()
357 VRR_GTG_1d_xx_xx<CartesianAxis_X,am0,am1,am2,am3,false>::compute(&erieval[pt], in main()
359 erieval[pt]._00_GTG1d_00_x); in main()
360 VRR_GTG_1d_xx_xx<CartesianAxis_Y,am0,am1,am2,am3,false>::compute(&erieval[pt], in main()
362 erieval[pt]._00_GTG1d_00_y); in main()
363 VRR_GTG_1d_xx_xx<CartesianAxis_Z,am0,am1,am2,am3,false>::compute(&erieval[pt], in main()
365 erieval[pt]._00_GTG1d_00_z); in main()
/dports/science/libint2/libint-2.7.1/export/fortran/
H A Dlibint_f.F90339 erieval(p1234)%PA_x(1) = PA(1)
342 erieval(p1234)%PA_y(1) = PA(2)
345 erieval(p1234)%PA_z(1) = PA(3)
357 erieval(p1234)%PB_x(1) = PB(1)
360 erieval(p1234)%PB_y(1) = PB(2)
363 erieval(p1234)%PB_z(1) = PB(3)
385 erieval(p1234)%QC_x(1) = QC(1)
388 erieval(p1234)%QC_y(1) = QC(2)
391 erieval(p1234)%QC_z(1) = QC(3)
604 erieval(1)%contrdepth = p1234
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H A Dtest-eri.cc60 erieval[p0123].PA_x[0] = PAx; in compute_eri_c()
63 erieval[p0123].PA_y[0] = PAy; in compute_eri_c()
67 erieval[p0123].PA_z[0] = PAz; in compute_eri_c()
79 erieval[p0123].PB_x[0] = PBx; in compute_eri_c()
82 erieval[p0123].PB_y[0] = PBy; in compute_eri_c()
85 erieval[p0123].PB_z[0] = PBz; in compute_eri_c()
114 erieval[p0123].QC_x[0] = QCx; in compute_eri_c()
117 erieval[p0123].QC_y[0] = QCy; in compute_eri_c()
120 erieval[p0123].QC_z[0] = QCz; in compute_eri_c()
123 erieval[p0123].QD_x[0] = QDx; in compute_eri_c()
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H A Dfortran_example.F9028 TYPE(libint_t), DIMENSION(1) :: erieval variable
61 CALL libint2_init_eri(erieval, max_am, C_NULL_PTR)
66 F, erieval)
68 CALL libint2_cleanup_eri(erieval)
72 CALL libint2_init_eri1(erieval, max_am, C_NULL_PTR)
77 F, erieval)
79 CALL libint2_cleanup_eri1(erieval)
83 CALL libint2_init_eri2(erieval, max_am, C_NULL_PTR)
88 F, erieval)
90 CALL libint2_cleanup_eri2(erieval)
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/dports/science/libint2/libint-2.7.1/tests/unit/
H A Dc-api.c7 Libint_t erieval; variable
26 _compute_eri(Libint_t* erieval, in _compute_eri() argument
60 erieval->PA_x[0] = PAx; in _compute_eri()
61 erieval->PA_y[0] = PAy; in _compute_eri()
62 erieval->PA_z[0] = PAz; in _compute_eri()
83 erieval->QC_x[0] = QCx; in _compute_eri()
84 erieval->QC_y[0] = QCy; in _compute_eri()
85 erieval->QC_z[0] = QCz; in _compute_eri()
99 erieval->WP_x[0] = Wx - Px; in _compute_eri()
137 erieval.contrdepth = 1; in init_c_api()
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/dports/science/libint2/libint-2.7.1/doc/progman/
H A Dlstusecpp.cc29 Libint_eri_t erieval; in compute_eri() local
34 erieval.contrdepth = 1; in compute_eri()
58 erieval.PA_x[0] = PAx; in compute_eri()
59 erieval.PA_y[0] = PAy; in compute_eri()
60 erieval.PA_z[0] = PAz; in compute_eri()
81 erieval.QC_x[0] = QCx; in compute_eri()
82 erieval.QC_y[0] = QCy; in compute_eri()
83 erieval.QC_z[0] = QCz; in compute_eri()
97 erieval.WP_x[0] = Wx - Px; in compute_eri()
98 erieval.WP_y[0] = Wy - Py; in compute_eri()
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H A Dprogman.tex304 will compute the $(ps|ds)$ set using evaluator {\tt erieval} ({\tt erieval} must have been initiali…
787 erieval(1)%contrdepth = 1
800 erieval(1)%PA_x(1) = PA(1)
801 erieval(1)%PA_y(1) = PA(2)
802 erieval(1)%PA_z(1) = PA(3)
815 erieval(1)%QC_x(1) = QC(1)
816 erieval(1)%QC_y(1) = QC(2)
817 erieval(1)%QC_z(1) = QC(3)
878 call build_eri(erieval)
928 extern Libint_eri_t erieval;
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/dports/science/bagel/bagel-1.2.2/src/integral/libint/
H A Dglibint.cc149 erieval->veclen = 1; in GLibint()
180 erieval->PA_x[0] = PAx; in GLibint()
183 erieval->PA_y[0] = PAy; in GLibint()
186 erieval->PA_z[0] = PAz; in GLibint()
189 erieval->PB_x[0] = PBx; in GLibint()
192 erieval->PB_y[0] = PBy; in GLibint()
195 erieval->PB_z[0] = PBz; in GLibint()
231 erieval->QC_x[0] = QCx; in GLibint()
234 erieval->QC_y[0] = QCy; in GLibint()
237 erieval->QC_z[0] = QCz; in GLibint()
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H A Dlibint.cc181 erieval->veclen = 1; in Libint()
192 erieval->PA_x[0] = PAx; in Libint()
195 erieval->PA_y[0] = PAy; in Libint()
198 erieval->PA_z[0] = PAz; in Libint()
201 erieval->PB_x[0] = PBx; in Libint()
204 erieval->PB_y[0] = PBy; in Libint()
207 erieval->PB_z[0] = PBz; in Libint()
239 erieval->QC_x[0] = QCx; in Libint()
242 erieval->QC_y[0] = QCy; in Libint()
245 erieval->QC_z[0] = QCz; in Libint()
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/dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/qc/cints/
H A Dtbintcints.h37 typedef enum {erieval = 0, grteval = 1, greval = 2} tbinteval; enumerator
H A Dtbintcints.cc56 case erieval: in TwoBodyIntCints()
H A Dcints.cc266 return new TwoBodyIntCints(this, bs1_, bs2_, bs3_, bs4_, storage_, erieval); in electron_repulsion()