/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/cc/test/ |
H A D | test_kgccsd.py | 66 def rand_t1_t2(kmf, mycc): argument 77 kconserv = kpts_helper.get_kconserv(kmf.cell, kmf.kpts) 95 kconserv = kpts_helper.get_kconserv(kmf.cell, kmf.kpts) 112 kconserv = kpts_helper.get_kconserv(kmf.cell, kmf.kpts) 124 kmf.exxdiv = None 129 kmf.mo_energy[kmf.mo_occ == 0] += 2 132 return kmf 179 kmf.conv_tol = 1e-14 180 ekpt = kmf.scf() 263 ehf = kmf.scf() [all …]
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H A D | test_eom_kuccsd_diag.py | 37 cc = kccsd.KUCCSD(kmf) 63 cc = kccsd.KUCCSD(kmf) 92 Escf = kmf.scf() 93 self._test_ip_diag(kmf) 98 Escf = kmf.scf() 104 Escf = kmf.scf() 110 Escf = kmf.scf() 116 Escf = kmf.scf() 122 Escf = kmf.scf() 128 Escf = kmf.scf() [all …]
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H A D | test_eom_krccsd.py | 19 kmf.conv_tol = 1e-10 20 kmf.scf() 33 def rand_t1_t2(kmf, mycc): argument 43 kconserv = kpts_helper.get_kconserv(kmf.cell, kmf.kpts) 79 kmf.exxdiv = None 84 kmf.mo_energy[kmf.mo_occ == 0] += 2 92 return kmf 113 ehf = kmf.e_tot 163 ehf = kmf.e_tot 450 kmf.mo_energy[kmf.mo_occ == 0] += 2 [all …]
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H A D | test_krccsd.py | 74 kconserv = kpts_helper.get_kconserv(kmf.cell, kmf.kpts) 110 kmf.exxdiv = None 115 kmf.mo_energy[kmf.mo_occ == 0] += 2 123 return kmf 151 kmf.conv_tol = 1e-14 152 ekpt = kmf.scf() 209 ehf = kmf.scf() 245 rand_cc._scf.with_df = pbc_df.GDF(kmf.cell, kmf.kpts) 425 kmf.mo_occ = kmf.get_occ() 906 kconserv = kpts_helper.get_kconserv(kmf.cell, kmf.kpts) [all …]
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H A D | test_eom_kuccsd.py | 16 kmf.conv_tol = 1e-10 17 kmf.scf() 20 global cell_n3d, kmf 22 del cell_n3d, kmf 45 mycc = pbcc.KUCCSD(kmf) 76 ehf2 = kmf.e_tot 132 kmf.mo_energy[kmf.mo_occ == 0] += 2 136 s = kmf.get_ovlp() 155 kconserv = kpts_helper.get_kconserv(kmf.cell, kmf.kpts) 195 kmf = kmf.density_fit(auxbasis=[[0, (2., 1.)], [0, (1., 1.)], [0, (.5, 1.)]]) [all …]
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/dports/java/openjdk11/jdk11u-jdk-11.0.13-8-1/test/jdk/javax/net/ssl/ |
H A D | GetInstance.java | 58 KeyManagerFactory kmf; in main() local 60 same(p, kmf.getProvider()); in main() 62 same(p, kmf.getProvider()); in main() 64 same(p, kmf.getProvider()); in main() 67 same(p, kmf.getProvider()); in main() 69 same(p, kmf.getProvider()); in main() 71 same(p, kmf.getProvider()); in main() 74 same(p, kmf.getProvider()); in main() 76 same(p, kmf.getProvider()); in main() 78 same(p, kmf.getProvider()); in main() [all …]
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/dports/java/openjdk12/openjdk-jdk12u-jdk-12.0.2-10-4/test/jdk/javax/net/ssl/ |
H A D | GetInstance.java | 58 KeyManagerFactory kmf; in main() local 60 same(p, kmf.getProvider()); in main() 62 same(p, kmf.getProvider()); in main() 64 same(p, kmf.getProvider()); in main() 67 same(p, kmf.getProvider()); in main() 69 same(p, kmf.getProvider()); in main() 71 same(p, kmf.getProvider()); in main() 74 same(p, kmf.getProvider()); in main() 76 same(p, kmf.getProvider()); in main() 78 same(p, kmf.getProvider()); in main() [all …]
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/dports/java/openjdk11-jre/jdk11u-jdk-11.0.13-8-1/test/jdk/javax/net/ssl/ |
H A D | GetInstance.java | 58 KeyManagerFactory kmf; in main() local 60 same(p, kmf.getProvider()); in main() 62 same(p, kmf.getProvider()); in main() 64 same(p, kmf.getProvider()); in main() 67 same(p, kmf.getProvider()); in main() 69 same(p, kmf.getProvider()); in main() 71 same(p, kmf.getProvider()); in main() 74 same(p, kmf.getProvider()); in main() 76 same(p, kmf.getProvider()); in main() 78 same(p, kmf.getProvider()); in main() [all …]
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/dports/java/openjdk8/jdk8u-jdk8u312-b07.1/jdk/test/javax/net/ssl/ |
H A D | GetInstance.java | 57 KeyManagerFactory kmf; in main() local 59 same(p, kmf.getProvider()); in main() 61 same(p, kmf.getProvider()); in main() 63 same(p, kmf.getProvider()); in main() 66 same(p, kmf.getProvider()); in main() 68 same(p, kmf.getProvider()); in main() 70 same(p, kmf.getProvider()); in main() 73 same(p, kmf.getProvider()); in main() 75 same(p, kmf.getProvider()); in main() 77 same(p, kmf.getProvider()); in main() [all …]
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/dports/java/openjdk8-jre/jdk8u-jdk8u312-b07.1/jdk/test/javax/net/ssl/ |
H A D | GetInstance.java | 57 KeyManagerFactory kmf; in main() local 59 same(p, kmf.getProvider()); in main() 61 same(p, kmf.getProvider()); in main() 63 same(p, kmf.getProvider()); in main() 66 same(p, kmf.getProvider()); in main() 68 same(p, kmf.getProvider()); in main() 70 same(p, kmf.getProvider()); in main() 73 same(p, kmf.getProvider()); in main() 75 same(p, kmf.getProvider()); in main() 77 same(p, kmf.getProvider()); in main() [all …]
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/dports/java/openjdk13/jdk13u-jdk-13.0.10-1-1/test/jdk/javax/net/ssl/ |
H A D | GetInstance.java | 57 KeyManagerFactory kmf; in main() local 59 same(p, kmf.getProvider()); in main() 61 same(p, kmf.getProvider()); in main() 63 same(p, kmf.getProvider()); in main() 66 same(p, kmf.getProvider()); in main() 68 same(p, kmf.getProvider()); in main() 70 same(p, kmf.getProvider()); in main() 72 kmf = KeyManagerFactory.getInstance("PKIX"); in main() 73 same(p, kmf.getProvider()); in main() 75 same(p, kmf.getProvider()); in main() [all …]
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/dports/java/openjdk15/jdk15u-jdk-15.0.6-1-1/test/jdk/javax/net/ssl/ |
H A D | GetInstance.java | 57 KeyManagerFactory kmf; in main() local 59 same(p, kmf.getProvider()); in main() 61 same(p, kmf.getProvider()); in main() 63 same(p, kmf.getProvider()); in main() 66 same(p, kmf.getProvider()); in main() 68 same(p, kmf.getProvider()); in main() 70 same(p, kmf.getProvider()); in main() 72 kmf = KeyManagerFactory.getInstance("PKIX"); in main() 73 same(p, kmf.getProvider()); in main() 75 same(p, kmf.getProvider()); in main() [all …]
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/dports/java/openjdk16/jdk16u-jdk-16.0.2-7-1/test/jdk/javax/net/ssl/ |
H A D | GetInstance.java | 57 KeyManagerFactory kmf; in main() local 59 same(p, kmf.getProvider()); in main() 61 same(p, kmf.getProvider()); in main() 63 same(p, kmf.getProvider()); in main() 66 same(p, kmf.getProvider()); in main() 68 same(p, kmf.getProvider()); in main() 70 same(p, kmf.getProvider()); in main() 72 kmf = KeyManagerFactory.getInstance("PKIX"); in main() 73 same(p, kmf.getProvider()); in main() 75 same(p, kmf.getProvider()); in main() [all …]
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/dports/java/openjdk17/jdk17u-jdk-17.0.1-12-1/test/jdk/javax/net/ssl/ |
H A D | GetInstance.java | 57 KeyManagerFactory kmf; in main() local 59 same(p, kmf.getProvider()); in main() 61 same(p, kmf.getProvider()); in main() 63 same(p, kmf.getProvider()); in main() 66 same(p, kmf.getProvider()); in main() 68 same(p, kmf.getProvider()); in main() 70 same(p, kmf.getProvider()); in main() 72 kmf = KeyManagerFactory.getInstance("PKIX"); in main() 73 same(p, kmf.getProvider()); in main() 75 same(p, kmf.getProvider()); in main() [all …]
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/dports/java/openjdk14/jdk14u-jdk-14.0.2-12-1/test/jdk/javax/net/ssl/ |
H A D | GetInstance.java | 57 KeyManagerFactory kmf; in main() local 59 same(p, kmf.getProvider()); in main() 61 same(p, kmf.getProvider()); in main() 63 same(p, kmf.getProvider()); in main() 66 same(p, kmf.getProvider()); in main() 68 same(p, kmf.getProvider()); in main() 70 same(p, kmf.getProvider()); in main() 72 kmf = KeyManagerFactory.getInstance("PKIX"); in main() 73 same(p, kmf.getProvider()); in main() 75 same(p, kmf.getProvider()); in main() [all …]
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/mp/test/ |
H A D | test_kpoint.py | 62 kmf = pbcscf.KRHF(cell, abs_kpts) 63 kmf.conv_tol = 1e-12 64 ekpt = kmf.scf() 71 kmf.conv_tol = 1e-12 72 ekpt = kmf.scf() 73 kmf.mo_coeff = [kmf.mo_coeff[i].astype(np.complex128) for i in range(np.prod(nk))] 105 kmf = pbcscf.KRHF(cell) 107 e = kmf.kernel() 135 e = kmf.kernel() 161 kmf.conv_tol = 1e-12 [all …]
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H A D | test_padding.py | 48 kmf = pbcscf.KRHF(cell, abs_kpts) 49 kmf = remove_linear_dep_(kmf, threshold=1e-5, lindep=1e-6) 50 kmf.conv_tol = 1e-12 51 ekpt = kmf.scf() 52 mp = pyscf.pbc.mp.kmp2.KMP2(kmf).run() 63 kmf = pbcscf.KRHF(cell1, abs_kpts) 64 kmf = remove_linear_dep_(kmf, threshold=1e-4, lindep=1e-6) 65 ekpt = kmf.scf() 66 mp = pyscf.pbc.mp.kmp2.KMP2(kmf).run()
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/dports/science/py-pyscf/pyscf-2.0.1/examples/pbc/ |
H A D | 25-k_points_mpi_ccsd.py | 34 kmf = scf.KRHF(cell, kpts) variable 36 kmf.kernel() 39 mo_coeff = comm.bcast(kmf.mo_coeff,root=0) 40 mo_energy = comm.bcast(kmf.mo_energy,root=0) 41 mo_occ = comm.bcast(kmf.mo_occ,root=0) 42 kpts = comm.bcast(kmf.kpts,root=0) 43 kmf.mo_coeff = mo_coeff 44 kmf.mo_energy = mo_energy 45 kmf.mo_occ = mo_occ 46 kmf.kpts = kpts [all …]
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H A D | 21-k_points_all_electron_scf.py | 34 kmf = scf.KRHF(cell, kpts).mix_density_fit() variable 39 kmf.with_df.mesh = [10,10,10] 40 kmf.kernel() 45 kmf = dft.KRKS(cell, kpts).density_fit(auxbasis='weigend') variable 46 kmf.xc = 'bp86' 47 kmf.kernel() 52 kmf = scf.KRHF(cell, kpts).jk_method('RS') variable 53 kmf.kernel()
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H A D | 20-k_points_scf.py | 34 kmf = scf.KRHF(cell, kpts) variable 35 kmf.kernel() 37 kmf = dft.KRKS(cell, kpts) variable 39 kmf.grids = dft.gen_grid.BeckeGrids(cell) 40 kmf.xc = 'm06,m06' 41 kmf.kernel()
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/scf/test/ |
H A D | test_khf.py | 54 global cell, kmf, kumf 56 del cell, kmf, kumf 76 ekpt = kmf.scf() 97 kmf.conv_tol = 1e-9 98 ekpt = kmf.scf() 100 dm2 = kmf.from_chk(kmf.chkfile) 270 kmf.max_cycle = 1 271 kmf.diis = None 272 e2 = kmf.kernel() 291 s = kmf.get_ovlp() [all …]
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H A D | test_uhf.py | 38 kmf = pscf.KUHF(cell, kpts).run() 42 global cell, kmf, mf 44 del cell, kmf, mf 48 self.assertAlmostEqual(kmf.e_tot, -4.586720023431593, 8) 64 kmf = pscf.KUHF(cell, [k], exxdiv='vcut_sph') 65 kmf.max_cycle = 1 66 kmf.diis = None 67 e2 = kmf.kernel(dm.reshape(2,1,nao,nao)) 93 dip = kmf.dip_moment() 97 ss = kmf.spin_square()[0] [all …]
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H A D | test_rohf.py | 39 kmf = pscf.KROHF(cell, kpts).run() variable 43 global cell, kmf, mf 45 del cell, kmf, mf 49 self.assertAlmostEqual(kmf.e_tot, -4.569633030494753, 8) 63 kmf = pscf.KROHF(cell, [k], exxdiv='vcut_sph') 64 kmf.max_cycle = 1 65 kmf.diis = None 66 e2 = kmf.kernel() 93 dip = kmf.dip_moment() 109 ss = kmf.spin_square()[0] [all …]
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/tools/ |
H A D | k2gamma.py | 155 def k2gamma(kmf, kmesh=None): 173 scell, E_g, C_gamma, mo_occ = transform(kmf.mo_energy, kmf.mo_coeff, kmf.mo_occ) 176 scell, Ea, Ca, occ_a = transform(kmf.mo_energy[0], kmf.mo_coeff[0], kmf.mo_occ[0]) 177 scell, Eb, Cb, occ_b = transform(kmf.mo_energy[1], kmf.mo_coeff[1], kmf.mo_occ[1]) 206 cell = kmf.cell 207 kpts = kmf.kpts 209 mo_k = np.array(kmf.mo_coeff) 211 e_k = np.array(kmf.mo_energy) 249 kmf = dft.KRKS(cell, kpts) 250 ekpt = kmf.run() [all …]
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/dports/science/py-pyscf/pyscf-2.0.1/examples/mpi/ |
H A D | 00-pbc_df.py | 35 kmf = scf.KRHF(cell, kpts) variable 36 kmf.with_df = mpidf.FFTDF(cell, kpts) 37 kmf.kernel() 39 kmf = dft.KRKS(cell, kpts) variable 41 kmf.grids = dft.gen_grid.BeckeGrids(cell) 42 kmf.xc = 'm06,m06' 43 kmf.with_df = mpidf.FFTDF(cell, kpts) 44 kmf.kernel()
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