/dports/science/py-pyscf/pyscf-2.0.1/pyscf/agf2/test/ |
H A D | test_ragf2_h2o.py | 34 self.gf2.run() 73 gf2.max_memory = 1 76 gf2.run() 87 gf2.dump_chk() 89 gf2.__dict__.update(agf2.chkfile.load(gf2.chkfile, 'agf2')) 108 gf2.frozen = [2] 109 gf2.run() 129 gf2.frozen = [2] 130 eri = gf2.ao2mo() 153 gf2.frozen = [2] [all …]
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H A D | test_uagf2_beh.py | 34 self.gf2.run() 73 gf2.max_memory = 1 74 gf2.conv_tol = 1e-7 75 gf2.run() 86 gf2.dump_chk() 88 gf2.__dict__.update(agf2.chkfile.load(gf2.chkfile, 'agf2')) 107 gf2.conv_tol = 1e-7 109 eri = gf2.ao2mo() 110 gf2.max_memory = 1 112 gf2.run(eri=eri) [all …]
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H A D | test_uagf2_slow_beh.py | 41 gf2 = agf2.uagf2_slow.UAGF2(mf, nmom=(None,0)) 42 gf2.conv_tol = 1e-7 43 gf2.run() 44 self.assertTrue(gf2.converged) 46 self.assertAlmostEqual(gf2.e_1b, -15.069681001221705 , 6) 50 e_ip, v_ip = gf2.ipagf2(nroots=3) 59 e_ea, v_ea = gf2.eaagf2(nroots=3) 75 gf2 = agf2.uagf2_slow.UAGF2(mf, nmom=(2,3)) 76 gf2.conv_tol = 1e-7 77 gf2.run() [all …]
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H A D | test_ragf2_slow_h2o.py | 42 gf2.conv_tol = 1e-7 43 gf2.run() 44 self.assertTrue(gf2.converged) 50 e_ip, v_ip = gf2.ipagf2(nroots=3) 59 e_ea, v_ea = gf2.eaagf2(nroots=3) 75 gf2 = agf2.ragf2_slow.RAGF2(mf, nmom=(3,4)) 76 gf2.conv_tol = 1e-7 77 gf2.run() 78 self.assertTrue(gf2.converged) 89 eri = gf2.ao2mo() [all …]
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H A D | test_dfragf2_h2o.py | 32 self.gf2 = agf2.RAGF2(self.mf) 33 self.gf2.conv_tol = 1e-7 34 self.gf2.run() 38 del self.mol, self.mf, self.gf2 42 self.assertTrue(self.gf2.converged) 44 self.assertAlmostEqual(self.gf2.e_1b, -75.89108074396137 , 4) 45 self.assertAlmostEqual(self.gf2.e_2b, -0.33248785652834784, 4) 46 self.assertAlmostEqual(self.gf2.e_init, -0.17330473289845347, 4) 50 e_ip, v_ip = self.gf2.ipagf2(nroots=3) 61 e_ea, v_ea = self.gf2.eaagf2(nroots=3)
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H A D | test_dfuagf2_beh.py | 32 self.gf2 = agf2.UAGF2(self.mf) 33 self.gf2.conv_tol = 1e-7 34 self.gf2.run() 38 del self.mol, self.mf, self.gf2 42 self.assertTrue(self.gf2.converged) 44 self.assertAlmostEqual(self.gf2.e_1b, -15.069681001221705 , 4) 45 self.assertAlmostEqual(self.gf2.e_2b, -0.049461593728309786, 4) 46 self.assertAlmostEqual(self.gf2.e_init, -0.025198374705580943, 4) 50 e_ip, v_ip = self.gf2.ipagf2(nroots=3) 61 e_ea, v_ea = self.gf2.eaagf2(nroots=3)
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/dports/science/py-pyscf/pyscf-2.0.1/examples/agf2/ |
H A D | 08-frozen_core.py | 24 gf2 = agf2.AGF2(mf) variable 25 gf2.conv_tol = 1e-7 27 gf2.frozen = 2 28 gf2.run() 31 gf2.ipagf2(nroots=3) 34 gf2.eaagf2(nroots=3) 47 gf2 = agf2.AGF2(mf, nmom=(6,7)) variable 48 gf2.frozen = mp2.frozen 49 gf2.run(max_cycle=0) 52 print(gf2.e_init)
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H A D | 10-dyson_orbitals.py | 24 gf2 = agf2.AGF2(mf) variable 25 gf2.conv_tol = 1e-7 26 gf2.run(verbose=4) 29 dyson_orbitals = gf2.qmo_coeff 32 dyson_homo = gf2.qmo_coeff[:,gf2.qmo_occ > 0][:,-1] 33 dyson_lumo = gf2.qmo_coeff[:,gf2.qmo_occ == 0][:,0]
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H A D | 07-scs_agf2.py | 20 gf2 = agf2.AGF2(mf) variable 21 gf2.os_factor = 1.2 22 gf2.ss_factor = 1./3 23 gf2.conv_tol = 1e-7 24 gf2.run() 27 gf2.ipagf2(nroots=3) 30 gf2.eaagf2(nroots=3)
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H A D | 03-photoemission_spectra.py | 25 gf2 = agf2.AGF2(mf) variable 26 gf2.conv_tol = 1e-7 27 gf2.run() 30 gf = gf2.gf 42 e = gf2.se.energy - gf2.se.chempot 43 v = gf2.se.coupling
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H A D | 06-adc2_solver.py | 31 gf2 = agf2.AGF2(mf) variable 32 se = gf2.build_se() 34 se.coupling = se.coupling[:gf2.nocc] # 1p/1h -> 1p 58 gf2 = agf2.AGF2(mf, nmom=(None, None)) variable 59 se = gf2.build_se() 61 se.coupling = se.coupling[:gf2.nocc] # 1p/1h -> 1p
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H A D | 00-simple_agf2.py | 26 gf2 = agf2.AGF2(mf) variable 27 gf2.conv_tol = 1e-7 28 gf2.run(verbose=4) 32 gf2.ipagf2(nroots=3) 35 gf2.eaagf2(nroots=3)
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H A D | 02-dfagf2.py | 26 gf2 = agf2.AGF2(mf) variable 27 gf2.conv_tol = 1e-7 28 gf2.run(verbose=4) 31 gf2.ipagf2(nroots=3) 34 gf2.eaagf2(nroots=3) 37 dm = gf2.make_rdm1()
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/dports/devel/boost-docs/boost_1_72_0/libs/multiprecision/test/ |
H A D | test_cpp_bin_float_round.cpp | 35 good_type gf(f), gf2(f); in main() local 41 gf = boost::math::float_next(gf2); in main() 43 BOOST_CHECK_NE(gf, gf2); in main() 49 gf = boost::math::float_prior(gf2); in main() 51 BOOST_CHECK_NE(gf, gf2); in main() 61 gf = gf2 += extra; in main() 67 gf = boost::math::float_next(gf2); in main() 69 BOOST_CHECK_NE(gf, gf2); in main() 75 gf = boost::math::float_prior(gf2); in main() 77 BOOST_CHECK_NE(gf, gf2); in main()
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/dports/devel/boost-python-libs/boost_1_72_0/libs/multiprecision/test/ |
H A D | test_cpp_bin_float_round.cpp | 35 good_type gf(f), gf2(f); in main() local 41 gf = boost::math::float_next(gf2); in main() 43 BOOST_CHECK_NE(gf, gf2); in main() 49 gf = boost::math::float_prior(gf2); in main() 51 BOOST_CHECK_NE(gf, gf2); in main() 61 gf = gf2 += extra; in main() 67 gf = boost::math::float_next(gf2); in main() 69 BOOST_CHECK_NE(gf, gf2); in main() 75 gf = boost::math::float_prior(gf2); in main() 77 BOOST_CHECK_NE(gf, gf2); in main()
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/dports/devel/boost-libs/boost_1_72_0/libs/multiprecision/test/ |
H A D | test_cpp_bin_float_round.cpp | 35 good_type gf(f), gf2(f); in main() local 41 gf = boost::math::float_next(gf2); in main() 43 BOOST_CHECK_NE(gf, gf2); in main() 49 gf = boost::math::float_prior(gf2); in main() 51 BOOST_CHECK_NE(gf, gf2); in main() 61 gf = gf2 += extra; in main() 67 gf = boost::math::float_next(gf2); in main() 69 BOOST_CHECK_NE(gf, gf2); in main() 75 gf = boost::math::float_prior(gf2); in main() 77 BOOST_CHECK_NE(gf, gf2); in main()
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/dports/devel/hyperscan/boost_1_75_0/libs/multiprecision/test/ |
H A D | test_cpp_bin_float_round.cpp | 35 good_type gf(f), gf2(f); in main() local 41 gf = boost::math::float_next(gf2); in main() 43 BOOST_CHECK_NE(gf, gf2); in main() 49 gf = boost::math::float_prior(gf2); in main() 51 BOOST_CHECK_NE(gf, gf2); in main() 61 gf = gf2 += extra; in main() 67 gf = boost::math::float_next(gf2); in main() 69 BOOST_CHECK_NE(gf, gf2); in main() 75 gf = boost::math::float_prior(gf2); in main() 77 BOOST_CHECK_NE(gf, gf2); in main()
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/dports/science/ALPSCore/ALPSCore-2.2.0/gf/test/ |
H A D | one_index_gf_test.cpp | 40 gf2.load(iar,"/gf"); in TEST_F() 42 EXPECT_EQ(7, gf2(g::matsubara_index(4)).real()); in TEST_F() 43 EXPECT_EQ(3, gf2(g::matsubara_index(4)).imag()); in TEST_F() 49 EXPECT_EQ(7, gf2(g::matsubara_index(4)).real()); in TEST_F() 50 EXPECT_EQ(3, gf2(g::matsubara_index(4)).imag()); in TEST_F() 63 iar["/gf"] >> gf2; in TEST_F() 65 EXPECT_EQ(7, gf2(g::matsubara_index(4)).real()); in TEST_F() 66 EXPECT_EQ(3, gf2(g::matsubara_index(4)).imag()); in TEST_F() 72 EXPECT_EQ(7, gf2(g::matsubara_index(4)).real()); in TEST_F() 127 gf2=gf; in TEST_F() [all …]
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H A D | itime_gf_test.cpp | 19 alps::gf::itime_k1_k2_sigma_gf gf2; member in ItimeTestGF 26 gf2(gf) {} in ItimeTestGF() 71 gf2.load(iar,"/gf"); in TEST_F() 73 EXPECT_EQ(6., gf2(g::itime_index(4),g::momentum_index(3), g::momentum_index(2), g::index(1))); in TEST_F() 77 EXPECT_THROW(gf2.load(oar,"/gf"),std::runtime_error); in TEST_F() 79 EXPECT_EQ(6., gf2(g::itime_index(4),g::momentum_index(3), g::momentum_index(2), g::index(1))); in TEST_F() 95 iar["/gf"] >> gf2; in TEST_F() 97 EXPECT_EQ(6., gf2(g::itime_index(4),g::momentum_index(3), g::momentum_index(2), g::index(1))); in TEST_F() 101 EXPECT_THROW(oar["/gf"]>>gf2, std::runtime_error); in TEST_F() 103 EXPECT_EQ(6., gf2(g::itime_index(4),g::momentum_index(3), g::momentum_index(2), g::index(1))); in TEST_F()
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H A D | two_index_gf_test.cpp | 19 alps::gf::omega_sigma_gf gf2; member in TwoIndexGFTest 26 gf2(gf) {} in TwoIndexGFTest() 92 gf2.load(iar,"/gf"); in TEST_F() 94 EXPECT_EQ(7, gf2(g::matsubara_index(4), g::index(1)).real()); in TEST_F() 99 EXPECT_THROW(gf2.load(oar,"/gf"),std::runtime_error); in TEST_F() 115 iar["/gf"] >> gf2; in TEST_F() 122 EXPECT_THROW(oar["/gf"]>>gf2, std::runtime_error); in TEST_F() 149 gf2.initialize(); in TEST_F() 150 gf_stream<<gf2; in TEST_F() 261 gf2=gf; in TEST_F() [all …]
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/dports/math/dune-pdelab/dune-pdelab-20c7085389d3eb4f8ca99e1bc60f7fa6036536c8/dune/pdelab/function/ |
H A D | product.hh | 39 GF2& gf2; member in Dune::PDELab::ProductGridFunctionAdapter 45 : gf1(gf1_), gf2(gf2_) in ProductGridFunctionAdapter() 54 gf2.evaluate(e,x,y2); in evaluate() 65 gf2.setTime(time); in setTime() 83 GF2& gf2; member in Dune::PDELab::ProductGridFunctionAdapter 89 : gf1(gf1_), gf2(gf2_) in ProductGridFunctionAdapter() 97 gf2.evaluate(e,x,y); in evaluate() 108 gf2.setTime(time); in setTime() 122 ProductGridFunctionAdapter(GF1& gf1, GF2& gf2) in ProductGridFunctionAdapter() argument 123 : ProductGridFunctionAdapter<GF2, GF1>(gf2, gf1) in ProductGridFunctionAdapter()
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/dports/math/linbox/linbox-1.6.3/linbox/algorithms/gauss/ |
H A D | Makefile.am | 33 gauss-gf2.inl \ 34 gauss-elim-gf2.inl \ 35 gauss-det-gf2.inl \ 36 gauss-rank-gf2.inl \ 37 gauss-pivot-gf2.inl \ 38 gauss-solve-gf2.inl
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/dports/math/vtk6/VTK-6.2.0/Filters/Geometry/Testing/Tcl/ |
H A D | geomFilter.tcl | 20 vtkGeometryFilter gf2 21 gf2 SetInputData $output 22 gf2 ExtentClippingOn 23 gf2 SetExtent 10 17 -6 6 23 37 24 gf2 PointClippingOn 25 gf2 SetPointMinimum 0 26 gf2 SetPointMaximum 10000 27 gf2 CellClippingOn 28 gf2 SetCellMinimum 0 29 gf2 SetCellMaximum 7500 [all …]
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/dports/math/R/R-4.1.2/src/library/grid/tests/ |
H A D | bugs.R | 22 gf2 <- frameGrob() globalVar 23 gf2 <- packGrob(gf2, gf1) globalVar 24 gf2 <- packGrob(gf2, rectGrob(gp=gpar(col="red")), col=1, row=1) globalVar 27 convertWidth(grobWidth(gf2),
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/dports/math/libRmath/R-4.1.1/src/library/grid/tests/ |
H A D | bugs.R | 22 gf2 <- frameGrob() globalVar 23 gf2 <- packGrob(gf2, gf1) globalVar 24 gf2 <- packGrob(gf2, rectGrob(gp=gpar(col="red")), col=1, row=1) globalVar 27 convertWidth(grobWidth(gf2),
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