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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/cc/test/
H A Dtest_kgccsd.py66 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 …]
H A Dtest_eom_kuccsd_diag.py37 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 …]
H A Dtest_eom_krccsd.py19 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 …]
H A Dtest_krccsd.py74 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 …]
H A Dtest_eom_kuccsd.py16 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 …]
/dports/java/openjdk11/jdk11u-jdk-11.0.13-8-1/test/jdk/javax/net/ssl/
H A DGetInstance.java58 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 …]
/dports/java/openjdk12/openjdk-jdk12u-jdk-12.0.2-10-4/test/jdk/javax/net/ssl/
H A DGetInstance.java58 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 …]
/dports/java/openjdk11-jre/jdk11u-jdk-11.0.13-8-1/test/jdk/javax/net/ssl/
H A DGetInstance.java58 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 …]
/dports/java/openjdk8/jdk8u-jdk8u312-b07.1/jdk/test/javax/net/ssl/
H A DGetInstance.java57 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 …]
/dports/java/openjdk8-jre/jdk8u-jdk8u312-b07.1/jdk/test/javax/net/ssl/
H A DGetInstance.java57 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 …]
/dports/java/openjdk13/jdk13u-jdk-13.0.10-1-1/test/jdk/javax/net/ssl/
H A DGetInstance.java57 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 …]
/dports/java/openjdk15/jdk15u-jdk-15.0.6-1-1/test/jdk/javax/net/ssl/
H A DGetInstance.java57 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 …]
/dports/java/openjdk16/jdk16u-jdk-16.0.2-7-1/test/jdk/javax/net/ssl/
H A DGetInstance.java57 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 …]
/dports/java/openjdk17/jdk17u-jdk-17.0.1-12-1/test/jdk/javax/net/ssl/
H A DGetInstance.java57 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 …]
/dports/java/openjdk14/jdk14u-jdk-14.0.2-12-1/test/jdk/javax/net/ssl/
H A DGetInstance.java57 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 …]
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/mp/test/
H A Dtest_kpoint.py62 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 …]
H A Dtest_padding.py48 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()
/dports/science/py-pyscf/pyscf-2.0.1/examples/pbc/
H A D25-k_points_mpi_ccsd.py34 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 …]
H A D21-k_points_all_electron_scf.py34 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()
H A D20-k_points_scf.py34 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()
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/scf/test/
H A Dtest_khf.py54 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 …]
H A Dtest_uhf.py38 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 …]
H A Dtest_rohf.py39 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 …]
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/tools/
H A Dk2gamma.py155 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 …]
/dports/science/py-pyscf/pyscf-2.0.1/examples/mpi/
H A D00-pbc_df.py35 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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