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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/agf2/test/
H A Dtest_ragf2_h2o.py34 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 …]
H A Dtest_uagf2_beh.py34 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 …]
H A Dtest_uagf2_slow_beh.py41 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 …]
H A Dtest_ragf2_slow_h2o.py42 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 …]
H A Dtest_dfragf2_h2o.py32 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)
H A Dtest_dfuagf2_beh.py32 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)
/dports/science/py-pyscf/pyscf-2.0.1/examples/agf2/
H A D08-frozen_core.py24 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)
H A D10-dyson_orbitals.py24 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]
H A D07-scs_agf2.py20 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)
H A D03-photoemission_spectra.py25 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
H A D06-adc2_solver.py31 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
H A D00-simple_agf2.py26 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)
H A D02-dfagf2.py26 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()
/dports/devel/boost-docs/boost_1_72_0/libs/multiprecision/test/
H A Dtest_cpp_bin_float_round.cpp35 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()
/dports/devel/boost-python-libs/boost_1_72_0/libs/multiprecision/test/
H A Dtest_cpp_bin_float_round.cpp35 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()
/dports/devel/boost-libs/boost_1_72_0/libs/multiprecision/test/
H A Dtest_cpp_bin_float_round.cpp35 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()
/dports/devel/hyperscan/boost_1_75_0/libs/multiprecision/test/
H A Dtest_cpp_bin_float_round.cpp35 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()
/dports/science/ALPSCore/ALPSCore-2.2.0/gf/test/
H A Done_index_gf_test.cpp40 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()
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H A Ditime_gf_test.cpp19 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()
H A Dtwo_index_gf_test.cpp19 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()
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/dports/math/dune-pdelab/dune-pdelab-20c7085389d3eb4f8ca99e1bc60f7fa6036536c8/dune/pdelab/function/
H A Dproduct.hh39 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()
/dports/math/linbox/linbox-1.6.3/linbox/algorithms/gauss/
H A DMakefile.am33 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
/dports/math/vtk6/VTK-6.2.0/Filters/Geometry/Testing/Tcl/
H A DgeomFilter.tcl20 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 …]
/dports/math/R/R-4.1.2/src/library/grid/tests/
H A Dbugs.R22 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),
/dports/math/libRmath/R-4.1.1/src/library/grid/tests/
H A Dbugs.R22 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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