| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/solvent/test/ |
| H A D | test_ddcosmo_tdscf_grad.py | 46 td = mf.TDA().ddCOSMO().run()
50 td1 = mf.TDA().ddCOSMO().run()
52 td2 = mf.TDA().ddCOSMO().run()
115 td = mf.TDA().ddCOSMO().run()
119 td1 = mf.TDA().ddCOSMO().run()
121 td2 = mf.TDA().ddCOSMO().run()
161 td = mf.TDA().ddCOSMO().run()
165 td1 = mf.TDA().ddCOSMO().run()
184 td = mf.TDA().ddCOSMO().run()
207 td = mf.TDA().ddCOSMO().run()
[all …]
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/tdscf/ |
| H A D | rhf.py | 27 class TDA(rhf.TDA): class
29 vind, hdiag = rhf.TDA.gen_vind(self, mf)
38 CIS = TDA
56 scf.hf.RHF.TDA = lib.class_as_method(TDA)
58 scf.rohf.ROHF.TDA = None
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| H A D | __init__.py | 46 def TDA(mf): function
54 return uks.TDA(mf)
56 return uhf.TDA(mf)
60 return rks.TDA(mf)
62 return rhf.TDA(mf)
95 return kuks.TDA(mf)
97 return kuhf.TDA(mf)
100 return krks.TDA(mf)
102 return krhf.TDA(mf)
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| H A D | uhf.py | 23 class TDA(uhf.TDA): class
25 vind, hdiag = uhf.TDA.gen_vind(self, mf)
34 CIS = TDA
52 scf.uhf.UHF.TDA = lib.class_as_method(TDA)
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| H A D | krks.py | 27 KTDA = TDA = krhf.TDA
43 dft.krks.KRKS.TDA = lib.class_as_method(KTDA)
46 dft.kroks.KROKS.TDA = None
87 td = TDA(mf)
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| H A D | kuks.py | 21 KTDA = TDA = kuhf.TDA
38 dft.kuks.KUKS.TDA = lib.class_as_method(KTDA)
77 td = TDA(mf)
93 td = TDA(mf)
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| H A D | rks.py | 20 from pyscf.pbc.tdscf.rhf import TDA
45 dft.rks.RKS.TDA = lib.class_as_method(TDA)
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| H A D | uks.py | 21 from pyscf.pbc.tdscf.uhf import TDA
46 dft.uks.UKS.TDA = lib.class_as_method(TDA)
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| H A D | krhf.py | 36 class TDA(rhf.TDA): class
43 rhf.TDA.__init__(self, mf)
138 CIS = KTDA = TDA
141 class TDHF(TDA):
200 x0 = TDA.init_guess(self, mf, nstates)
290 scf.khf.KRHF.TDA = lib.class_as_method(KTDA)
292 scf.krohf.KROHF.TDA = None
327 td = TDA(mf)
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| H A D | kuhf.py | 33 class TDA(uhf.TDA): class
41 uhf.TDA.__init__(self, mf)
154 CIS = KTDA = TDA
157 class TDHF(TDA):
233 x0 = TDA.init_guess(self, mf, nstates)
303 scf.kuhf.KUHF.TDA = lib.class_as_method(KTDA)
334 td = TDA(mf)
348 td = TDA(mf)
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/tdscf/ |
| H A D | rks.py | 39 class TDA(rhf.TDA):
51 class TDDFTNoHybrid(TDDFT, TDA):
54 init_guess = TDA.init_guess
186 class dTDA(TDA):
195 TDA.__init__(self, mf)
206 dft.rks.RKS.TDA = dft.rks_symm.RKS.TDA = lib.class_as_method(TDA)
213 dft.roks.ROKS.TDA = dft.rks_symm.ROKS.TDA = None
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| H A D | __init__.py | 44 def TDA(mf): function
48 return uks.TDA(mf)
50 return uhf.TDA(mf)
54 return rks.TDA(mf)
56 return rhf.TDA(mf)
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| H A D | uks.py | 36 class TDA(uhf.TDA): class
49 class TDDFTNoHybrid(TDDFT, TDA):
53 init_guess = TDA.init_guess
218 class dTDA(TDA):
224 TDA.__init__(self, mf)
235 dft.uks.UKS.TDA = dft.uks_symm.UKS.TDA = lib.class_as_method(TDA)
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| /dports/science/octopus/octopus-10.5/testsuite/linear_response/ |
| H A D | 01-casida.test | 98 match ; 1st TDA E ; LINEFIELD(casida/tamm_dancoff, 2, 2) ; 3.44931274E-01
99 match ; 2nd TDA E ; LINEFIELD(casida/tamm_dancoff, 4, 2) ; 3.53561930E-01
100 match ; 3rd TDA E ; LINEFIELD(casida/tamm_dancoff, 5, 2) ; 3.74266381E-01
102 match ; 1st TDA f ; LINEFIELD(casida/tamm_dancoff, 2, 6) ; 0.0
103 match ; 3rd TDA f ; LINEFIELD(casida/tamm_dancoff, 5, 6) ; 0.0
104 match ; 9th TDA f ; LINEFIELD(casida/tamm_dancoff, 10, 6) ; 4.58820724E-02
148 match ; 1st TDA E ; LINEFIELD(casida/tamm_dancoff, 2, 2) ; 3.42506434E-01
149 match ; 2nd TDA E ; LINEFIELD(casida/tamm_dancoff, 4, 2) ; 3.53561930E-01
150 match ; 3rd TDA E ; LINEFIELD(casida/tamm_dancoff, 5, 2) ; 3.74266381E-01
152 match ; 1st TDA f ; LINEFIELD(casida/tamm_dancoff, 2, 6) ; 0.0
[all …]
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/tdscf/test/ |
| H A D | test_tdrks.py | 113 td = rks.TDA(mf)
123 td = rks.TDA(mf_lda)
136 td = rks.TDA(mf_b3lyp1)
146 td = rks.TDA(mf)
153 td = rks.TDA(mf_b3lyp)
160 td = rks.TDA(mf_lda)
234 td = rks.TDA(mf).run()
278 self.assertTrue(isinstance(tdscf.TDA(hf), tdscf.rhf.TDA))
279 self.assertTrue(isinstance(tdscf.TDA(ks), tdscf.rks.TDA))
280 self.assertTrue(isinstance(tdscf.TDA(kshf), tdscf.rks.TDA))
[all …]
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| H A D | test_tduks.py | 130 td = tdscf.TDA(mf_b3lyp).set(conv_tol=1e-12)
135 td = tdscf.TDA(mf_lda).set(conv_tol=1e-12)
142 td = mf.TDA()
288 td = tdscf.TDA(mf).run()
299 td = tdscf.TDA(mf).run(nstates=3)
333 self.assertTrue(isinstance(tdscf.TDA(hf), tdscf.uhf.TDA))
334 self.assertTrue(isinstance(tdscf.TDA(ks), tdscf.uks.TDA))
335 self.assertTrue(isinstance(tdscf.TDA(kshf), tdscf.uks.TDA))
359 td = tdscf.uks.TDA(mf)
408 td = mol.UHF.run().TDA().run(nstates=1)
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| H A D | test_tdrhf.py | 36 td = mf.TDA()
42 td = mf.TDA()
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| /dports/multimedia/dtv-scan-tables/dtv-scan-tables-20211214/dvb-s/ |
| H A D | Alcomsat-1-24.8W | 4 [TDA]
13 [TDA]
21 [TDA]
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| /dports/science/py-pyscf/pyscf-2.0.1/examples/solvent/ |
| H A D | 21-tddft_equilibrium_solvation.py | 26 td = mf.TDA()
36 td = mf.TDA().ddCOSMO()
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| /dports/multimedia/xawtv/xawtv-3.107/contrib/ |
| H A D | hauppauge-eeprom | 54 This varies if you have No Stereo decoder, TDA decoder or MSP decoder
64 If byte 3 indicates a TDA chip, the block is 8 bytes, EG
66 byte 5, 6 and 7 are used in programming the TDA (the TDA dbx alignment
68 Each TDA chip needs different values found during card calibration at
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/solvent/ |
| H A D | __init__.py | 41 elif isinstance(method_or_mol, (tdscf.rhf.TDA, tdscf.rhf.TDHF)):
72 elif isinstance(method_or_mol, (tdscf.rhf.TDA, tdscf.rhf.TDHF)):
110 elif isinstance(method_or_mol, (tdscf.rhf.TDA, tdscf.rhf.TDHF)):
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/grad/test/ |
| H A D | test_tdrks_grad.py | 48 td = tdscf.TDA(mf_lda).run(nstates=3)
60 td = tdscf.TDA(mf_gga).run(nstates=3)
92 td = mf.apply(tdscf.TDA)
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| H A D | test_tduks_grad.py | 50 td = tdscf.TDA(mf_lda).run(nstates=3)
61 td = tdscf.TDA(mf_gga).run(nstates=3)
100 td = mf.apply(tdscf.TDA)
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| /dports/science/py-pyscf/pyscf-2.0.1/examples/dft/ |
| H A D | 12-camb3lyp.py | 30 tdks = tdscf.TDA(mf)
41 tdks = tdscf.TDA(mf)
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| /dports/science/py-pyscf/pyscf-2.0.1/ |
| H A D | FEATURES | 36 - TDA (and density-fitting TDA) for RHF, UHF, RKS and UKS methods
39 - TDA nuclear gradients for RHF, UHF, RKS and UKS methods
44 - direct-TDA (TDA without exchange)
124 - Non-relativistic TDA, TDHF and TDDFT nuclear gradients
177 - (restricted and unrestricted) TDA, TDHF and TDDFT with k-point sampling
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