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/dports/multimedia/dtv-scan-tables/dtv-scan-tables-20211214/dvb-t/
H A Dfr-All2 [UHF 21]
14 [UHF 22]
26 [UHF 23]
38 [UHF 24]
50 [UHF 25]
62 [UHF 26]
74 [UHF 27]
86 [UHF 28]
98 [UHF 29]
110 [UHF 30]
[all …]
H A Dau-GoldCoast5 # ABC (UHF 62)
18 # SBS (UHF 36)
31 # Seven (UHF 53)
44 # NBN (UHF 68)
57 # Prime (UHF 65)
70 # Southern Cross Ten (UHF 43)
83 # Nine (UHF 59)
96 # Ten (UHF 56)
H A Dau-Darwin1 # ABC (UHF 30)
14 # Nine (UHF 31)
27 # SBS (UHF 29)
40 # Southern Cross (UHF 32)
53 # Darwin Digital Television (UHF 33)
/dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/qc/scf/
H A Duhf.cc52 0, create<UHF>, create<UHF>);
54 UHF::UHF(StateIn& s) : in UHF() function in UHF
60 UHF::UHF(const Ref<KeyVal>& keyval) : in UHF() function in UHF
65 UHF::~UHF() in ~UHF()
70 UHF::save_data_state(StateOut& s) in save_data_state()
76 UHF::value_implemented() const in value_implemented()
82 UHF::gradient_implemented() const in gradient_implemented()
88 UHF::print(ostream&o) const in print()
96 UHF::two_body_energy(double &ec, double &ex) in two_body_energy()
144 UHF::ao_fock(double accuracy) in ao_fock()
[all …]
H A Duhf.h44 class UHF: public UnrestrictedSCF {
46 UHF(StateIn&);
51 UHF(const Ref<KeyVal>&);
52 ~UHF();
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/scf/
H A Duhf.py108 class UHF(pbchf.SCF, mol_uhf.UHF): class
147 eig = mol_uhf.UHF.eig
149 get_fock = mol_uhf.UHF.get_fock
150 get_grad = mol_uhf.UHF.get_grad
151 get_occ = mol_uhf.UHF.get_occ
152 make_rdm1 = mol_uhf.UHF.make_rdm1
153 energy_elec = mol_uhf.UHF.energy_elec
244 analyze = mol_uhf.UHF.analyze
245 mulliken_pop = mol_uhf.UHF.mulliken_pop
247 spin_square = mol_uhf.UHF.spin_square
[all …]
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/scf/test/
H A Dtest_h2o.py76 uhf = scf.UHF(mol)
114 uhf = scf.UHF(mol)
127 uhf = scf.UHF(mol)
134 uhf = dhf.UHF(mol)
144 uhf = scf.UHF(mol)
350 self.assertTrue(isinstance(scf.UHF(mol_r), scf.uhf.UHF))
351 self.assertTrue(isinstance(scf.UHF(mol_u), scf.uhf.UHF))
352 self.assertTrue(isinstance(scf.UHF(mol_r1), scf.uhf.UHF))
369 self.assertTrue(isinstance(scf.UHF(sym_mol_r), scf.uhf_symm.UHF))
370 self.assertTrue(isinstance(scf.UHF(sym_mol_u), scf.uhf_symm.UHF))
[all …]
H A Dtest_addons.py45 mf_u = scf.UHF(mol1).run()
56 sym_mf_u = scf.UHF(mol3).run()
186 mf = scf.UHF(mol)
230 mf = scf.UHF(mol)
308 self.assertTrue(isinstance(mf1.convert_from_(mf), scf.uhf.UHF))
309 self.assertTrue(isinstance(mf1.convert_from_(mf_u), scf.uhf.UHF))
335 …self.assertFalse(isinstance(addons.convert_to_uhf(scf.UHF(mol).density_fit(), out=scf.UHF(mol), re…
344 …self.assertFalse(isinstance(addons.convert_to_uhf(scf.UHF(mol).density_fit(), out=scf.UHF(mol), re…
353 addons.convert_to_rhf(scf.UHF(mol).x2c().density_fit())
354 addons.convert_to_uhf(scf.UHF(mol).x2c().density_fit())
[all …]
H A Dtest_uhf.py38 mf = scf.UHF(mol)
165 mf = scf.UHF(pmol).run()
173 mf = scf.UHF(pmol).run()
183 mf = scf.uhf_symm.UHF(pmol)
218 mf = scf.uhf.UHF(mol)
286 mf = scf.UHF(mol)
336 mf1 = scf.uhf.UHF(pmol)
356 mf = scf.UHF(mol)
382 mf = scf.UHF(mol).run()
386 mf = scf.UHF(mol).run()
[all …]
H A Dtest_h2o_vdz.py62 uhf = scf.UHF(mol)
88 uhf = scf.density_fit(scf.UHF(mol), 'weigend')
99 uhf = scf.UHF(mol)
112 uhf = scf.UHF(mol)
119 uhf = dhf.UHF(mol)
129 uhf = scf.UHF(mol)
162 uhf = scf.uhf_symm.UHF(mol1)
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/scf/test/
H A Dtest_addons.py96 mf = pscf.UHF(cell)
140 pscf.addons.convert_to_rhf(pscf.UHF(cell1).density_fit())
141 pscf.addons.convert_to_uhf(pscf.UHF(cell1).density_fit())
142 pscf.addons.convert_to_ghf(pscf.UHF(cell1).density_fit())
153 pscf.addons.convert_to_rhf(pscf.UHF(cell1).x2c().density_fit())
154 pscf.addons.convert_to_uhf(pscf.UHF(cell1).x2c().density_fit())
155 pscf.addons.convert_to_ghf(pscf.UHF(cell1).x2c().density_fit())
191 mf1 = pscf.uhf.UHF(cell1)
245 self.assertRaises(AssertionError, mf1.convert_from_, pscf.UHF(cell1))
272 self.assertRaises(AssertionError, mf1.convert_from_, pscf.UHF(cell))
[all …]
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/mcscf/
H A D__init__.py201 if isinstance(mf, scf.uhf.UHF):
223 if isinstance(mf, scf.uhf.UHF):
242 mf = scf.UHF(mf_or_mol)
246 if not isinstance(mf, scf.uhf.UHF):
256 mf = scf.UHF(mf_or_mol)
260 if not isinstance(mf, scf.uhf.UHF):
279 if isinstance(mf, scf.uhf.UHF):
296 if isinstance(mf, scf.uhf.UHF):
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/tdscf/
H A D__init__.py39 if isinstance(mf, scf.uhf.UHF):
51 if isinstance(mf, scf.uhf.UHF):
69 if isinstance(mf, scf.uhf.UHF):
86 if isinstance(mf, scf.uhf.UHF):
93 if isinstance(mf, scf.uhf.UHF):
106 if isinstance(mf, scf.uhf.UHF):
/dports/science/bagel/bagel-1.2.2/src/scf/hf/
H A Duhf.h36 class UHF : public SCF_base {
58 UHF() { } in UHF() function
59 …UHF(const std::shared_ptr<const PTree> idata, const std::shared_ptr<const Geometry> geom, const st…
69 virtual ~UHF() { } in ~UHF()
86 BOOST_CLASS_EXPORT_KEY(bagel::UHF)
H A Duhf.cc34 BOOST_CLASS_EXPORT_IMPLEMENT(UHF) in BOOST_CLASS_EXPORT_IMPLEMENT() argument
36 void UHF::initial_guess() { in BOOST_CLASS_EXPORT_IMPLEMENT()
61 void UHF::compute() { in compute()
128 void UHF::print_S2(const string tag) const { in print_S2()
135 tuple<shared_ptr<Coeff>, int, shared_ptr<VecRDM<1>>> UHF::natural_orbitals() const { in natural_orbitals()
173 shared_ptr<const Matrix> UHF::compute_erdm1() const { in compute_erdm1()
184 shared_ptr<const Reference> UHF::conv_to_ref() const { in conv_to_ref()
201 tuple<shared_ptr<const Matrix>, shared_ptr<const Matrix>, shared_ptr<const Matrix>> UHF::form_densi… in form_density_uhf()
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/scf/
H A D__init__.py127 return UHF(mol, *args)
157 def UHF(mol, *args): function
164 return uhf.UHF(mol, *args)
166 return uhf_symm.UHF(mol, *args)
167 UHF.__doc__ = uhf.UHF.__doc__
189 return x2c.UHF(mol, *args)
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/tdscf/
H A D__init__.py37 if isinstance(mf, scf.uhf.UHF):
45 if isinstance(mf, scf.uhf.UHF):
59 if isinstance(mf, scf.uhf.UHF):
79 if isinstance(mf, scf.uhf.UHF):
85 if isinstance(mf, scf.uhf.UHF):
/dports/science/py-pyscf/pyscf-2.0.1/
H A DFEATURES12 - SCF wavefunction (RHF, UHF, GHF) stability analysis
37 - TDHF (and density-fitting TDHF) for RHF and UHF methods
39 - TDA nuclear gradients for RHF, UHF, RKS and UKS methods
40 - TDHF nuclear gradients for RHF and UHF methods
141 - Non-relativistic RHF, UHF, RKS, UKS NMR shielding
143 - Non-relativistic RHF, UHF spin-spin coupling
145 - Non-relativistic UHF, UKS hyperfine coupling
147 - Non-relativistic UHF, UKS g-tensor
149 - Non-relativistic UHF zero-field splitting
152 - Non-relativistic RHF, UHF, RKS, UKS magnetizability
[all …]
/dports/science/ergo/ergo-3.8/test/
H A Dtest_uhf.sh29 echo Testing H UHF STO-3G
57 echo Testing H UHF 6-31G**
85 echo Testing H2[+] UHF STO-3G
114 echo Testing H2 with bond distance 5 au, UHF/6-31G**
138 echo Testing H2 with bond distance 5 au, UHF/6-31G**, from guess density
165 echo Testing Be[-] UHF STO-2G
194 echo Testing Be[-] UHF 6-31G*
/dports/science/nwchem-data/nwchem-7.0.2-release/src/hessian/analytic/
H A Dhess_info.fh16 c (2x array for UHF or LSDA)
18 c (2x array for UHF or LSDA)
20 c (2x array for UHF or LSDA)
25 c nalpha = no. of alpha occupieds (UHF)
26 c nbeta = no. of beta occupieds (UHF)
28 c nocc = no. of occupied orbitals (RHF or UHF [alpha and beta])
29 c nvirt = no. of virtual orbitals (RHF or UHF [alpha and beta])
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/hessian/analytic/
H A Dhess_info.fh16 c (2x array for UHF or LSDA)
18 c (2x array for UHF or LSDA)
20 c (2x array for UHF or LSDA)
25 c nalpha = no. of alpha occupieds (UHF)
26 c nbeta = no. of beta occupieds (UHF)
28 c nocc = no. of occupied orbitals (RHF or UHF [alpha and beta])
29 c nvirt = no. of virtual orbitals (RHF or UHF [alpha and beta])
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/solvent/test/
H A Dtest_ddcosmo_tdscf_grad.py103 mf = mol0.UHF().ddCOSMO().run()
107 mf = mol1.UHF().ddCOSMO().run()
109 mf = mol2.UHF().ddCOSMO().run()
114 mf = mol0.UHF().ddCOSMO().run()
118 mf = mol1.UHF().ddCOSMO().run()
120 mf = mol2.UHF().ddCOSMO().run()
126 mf = mol0.UHF().ddCOSMO().run()
130 mf = mol1.UHF().ddCOSMO().run()
132 mf = mol2.UHF().ddCOSMO().run()
137 mf = mol0.UHF().ddCOSMO().run()
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/grad_ozone/
H A Dgrad_ozone.nw7 # SCF RHF/ROHF/UHF
8 # MP2 RHF/UHF
64 title "case s16: Ozone --- UHF triplet SCF energy without symmetry"
68 title "case s12: Ozone --- UHF triplet SCF energy with symmetry"
72 title "case s14: Ozone --- UHF triplet SCF analytic gradients with symmetry"
75 title "case s15: Ozone --- UHF triplet SCF numerical gradients with symmetry"
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/grad_ozone/
H A Dgrad_ozone.nw7 # SCF RHF/ROHF/UHF
8 # MP2 RHF/UHF
64 title "case s16: Ozone --- UHF triplet SCF energy without symmetry"
68 title "case s12: Ozone --- UHF triplet SCF energy with symmetry"
72 title "case s14: Ozone --- UHF triplet SCF analytic gradients with symmetry"
75 title "case s15: Ozone --- UHF triplet SCF numerical gradients with symmetry"
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/grad/test/
H A Dtest_uhf.py53 mf = scf.UHF(mol)
56 g = grad.UHF(mf).kernel()
75 mf = scf.UHF(mol1)
78 g = grad.UHF(mf).kernel()

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