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Searched refs:PBE (Results 1 – 25 of 2473) sorted by relevance

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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/gto/pseudo/
H A Dgth-pbe.dat58 H GTH-PBE-q1 GTH-PBE
63 He GTH-PBE-q2 GTH-PBE
68 Li GTH-PBE-q3 GTH-PBE
73 Be GTH-PBE-q4 GTH-PBE
78 B GTH-PBE-q3 GTH-PBE
85 C GTH-PBE-q4 GTH-PBE
92 N GTH-PBE-q5 GTH-PBE
99 O GTH-PBE-q6 GTH-PBE
106 F GTH-PBE-q7 GTH-PBE
159 P GTH-PBE-q5 GTH-PBE
[all …]
H A DGTH_POTENTIALS2499 H GTH-PBE-q1 GTH-PBE
2504 He GTH-PBE-q2 GTH-PBE
2519 B GTH-PBE-q3 GTH-PBE
2526 C GTH-PBE-q4 GTH-PBE
2533 N GTH-PBE-q5 GTH-PBE
2540 O GTH-PBE-q6 GTH-PBE
2547 F GTH-PBE-q7 GTH-PBE
2600 P GTH-PBE-q5 GTH-PBE
2608 S GTH-PBE-q6 GTH-PBE
2632 K GTH-PBE-q9 GTH-PBE
[all …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/QS/regtest-kg/
H A DKG_POTENTIAL_SET8 H TNADD-PBE
12 He TNADD-PBE
17 Li TNADD-PBE
22 Be TNADD-PBE
27 B TNADD-PBE
30 C TNADD-PBE
35 N TNADD-PBE
40 O TNADD-PBE
45 F TNADD-PBE
50 Ne TNADD-PBE
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/tests/QS/regtest-kg/
H A DKG_POTENTIAL_SET8 H TNADD-PBE
12 He TNADD-PBE
17 Li TNADD-PBE
22 Be TNADD-PBE
27 B TNADD-PBE
30 C TNADD-PBE
35 N TNADD-PBE
40 O TNADD-PBE
45 F TNADD-PBE
50 Ne TNADD-PBE
[all …]
/dports/science/libgridxc/libgridxc-libgridxc-0.9.6/Testers/Reference/
H A Dtest1.out60 GGA PBE 0 1 Ex 6.449548227 6.449548156 0.000000071 0
61 GGA PBE 0 1 Ec -0.092845472 -0.092845472 0.000000000 0
62 GGA PBE 1 1 Ex -0.000531935 -0.000531949 0.000000014 0
63 GGA PBE 1 1 Ec 0.002608538 0.002608538 0.000000000 0
64 GGA PBE 2 1 Ex -0.016335863 -0.016335863 0.000000000 0
65 GGA PBE 2 1 Ec 0.005063788 0.005063788 0.000000000 0
66 GGA PBE 3 1 Ex -0.012781488 -0.012781488 0.000000000 0
67 GGA PBE 3 1 Ec 0.004478354 0.004478354 0.000000000 0
68 GGA PBE 0 2 Ex -8.970890218 -8.970890155 0.000000063 0
69 GGA PBE 0 2 Ec -0.092804600 -0.092804600 0.000000000 0
[all …]
/dports/science/siesta/siesta-4.1.5/Src/SiestaXC/Testers/Reference/
H A Dtest1.out60 GGA PBE 0 1 Ex 6.449548227 6.449548156 0.000000071 0
61 GGA PBE 0 1 Ec -0.092845472 -0.092845472 0.000000000 0
62 GGA PBE 1 1 Ex -0.000531935 -0.000531949 0.000000014 0
63 GGA PBE 1 1 Ec 0.002608538 0.002608538 0.000000000 0
64 GGA PBE 2 1 Ex -0.016335863 -0.016335863 0.000000000 0
65 GGA PBE 2 1 Ec 0.005063788 0.005063788 0.000000000 0
66 GGA PBE 3 1 Ex -0.012781488 -0.012781488 0.000000000 0
67 GGA PBE 3 1 Ec 0.004478354 0.004478354 0.000000000 0
68 GGA PBE 0 2 Ex -8.970890218 -8.970890155 0.000000063 0
69 GGA PBE 0 2 Ec -0.092804600 -0.092804600 0.000000000 0
[all …]
/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/io/cp2k/
H A Dgth_potentials.yaml8 - GTH-PBE-q11
14 - GTH-PBE-q3
21 - GTH-PBE-q8
26 - GTH-PBE-q5
29 - GTH-PBE-q7
35 - GTH-PBE-q11
40 - GTH-PBE-q3
46 - GTH-PBE-q10
52 - GTH-PBE-q4
56 - GTH-PBE-q5
[all …]
H A DNLCC_POTENTIALS.yaml1 PBE:
3 GTH-NLCC-PBE-q3:
5 - GTH-NLCC-PBE
32 GTH-NLCC-PBE-q3:
34 - GTH-NLCC-PBE
56 GTH-NLCC-PBE-q4:
58 - GTH-NLCC-PBE
83 GTH-NLCC-PBE-q7:
85 - GTH-NLCC-PBE
111 GTH-NLCC-PBE-q7:
[all …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/data/
H A DGTH_POTENTIALS2510 H GTH-PBE-q1 GTH-PBE
2515 He GTH-PBE-q2 GTH-PBE
2530 B GTH-PBE-q3 GTH-PBE
2537 C GTH-PBE-q4 GTH-PBE
2544 N GTH-PBE-q5 GTH-PBE
2551 O GTH-PBE-q6 GTH-PBE
2558 F GTH-PBE-q7 GTH-PBE
2611 P GTH-PBE-q5 GTH-PBE
2619 S GTH-PBE-q6 GTH-PBE
2643 K GTH-PBE-q9 GTH-PBE
[all …]
H A DPOTENTIAL2510 H GTH-PBE-q1 GTH-PBE
2515 He GTH-PBE-q2 GTH-PBE
2530 B GTH-PBE-q3 GTH-PBE
2537 C GTH-PBE-q4 GTH-PBE
2544 N GTH-PBE-q5 GTH-PBE
2551 O GTH-PBE-q6 GTH-PBE
2558 F GTH-PBE-q7 GTH-PBE
2611 P GTH-PBE-q5 GTH-PBE
2619 S GTH-PBE-q6 GTH-PBE
2643 K GTH-PBE-q9 GTH-PBE
[all …]
H A DNLCC_POTENTIALS55 Al GTH-NLCC-PBE-q3 GTH-NLCC-PBE
64 B GTH-NLCC-PBE-q3 GTH-NLCC-PBE
71 C GTH-NLCC-PBE-q4 GTH-NLCC-PBE
79 Cl GTH-NLCC-PBE-q7 GTH-NLCC-PBE
88 F GTH-NLCC-PBE-q7 GTH-NLCC-PBE
95 H GTH-NLCC-PBE-q1 GTH-NLCC-PBE
99 N GTH-NLCC-PBE-q5 GTH-NLCC-PBE
107 O GTH-NLCC-PBE-q6 GTH-NLCC-PBE
115 P GTH-NLCC-PBE-q5 GTH-NLCC-PBE
124 S GTH-NLCC-PBE-q6 GTH-NLCC-PBE
[all …]
H A DLnPP1_POTENTIALS20 La GTH-PBE-q11
32 Ce GTH-PBE-q12
43 Pr GTH-PBE-q13
54 Nd GTH-PBE-q14
65 Pm GTH-PBE-q15
76 Sm GTH-PBE-q16
87 Eu GTH-PBE-q17
98 Gd GTH-PBE-q18
109 Tb GTH-PBE-q29
120 Dy GTH-PBE-q30
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/data/
H A DGTH_POTENTIALS2510 H GTH-PBE-q1 GTH-PBE
2515 He GTH-PBE-q2 GTH-PBE
2530 B GTH-PBE-q3 GTH-PBE
2537 C GTH-PBE-q4 GTH-PBE
2544 N GTH-PBE-q5 GTH-PBE
2551 O GTH-PBE-q6 GTH-PBE
2558 F GTH-PBE-q7 GTH-PBE
2611 P GTH-PBE-q5 GTH-PBE
2619 S GTH-PBE-q6 GTH-PBE
2643 K GTH-PBE-q9 GTH-PBE
[all …]
H A DPOTENTIAL2510 H GTH-PBE-q1 GTH-PBE
2515 He GTH-PBE-q2 GTH-PBE
2530 B GTH-PBE-q3 GTH-PBE
2537 C GTH-PBE-q4 GTH-PBE
2544 N GTH-PBE-q5 GTH-PBE
2551 O GTH-PBE-q6 GTH-PBE
2558 F GTH-PBE-q7 GTH-PBE
2611 P GTH-PBE-q5 GTH-PBE
2619 S GTH-PBE-q6 GTH-PBE
2643 K GTH-PBE-q9 GTH-PBE
[all …]
H A DNLCC_POTENTIALS55 Al GTH-NLCC-PBE-q3 GTH-NLCC-PBE
64 B GTH-NLCC-PBE-q3 GTH-NLCC-PBE
71 C GTH-NLCC-PBE-q4 GTH-NLCC-PBE
79 Cl GTH-NLCC-PBE-q7 GTH-NLCC-PBE
88 F GTH-NLCC-PBE-q7 GTH-NLCC-PBE
95 H GTH-NLCC-PBE-q1 GTH-NLCC-PBE
99 N GTH-NLCC-PBE-q5 GTH-NLCC-PBE
107 O GTH-NLCC-PBE-q6 GTH-NLCC-PBE
115 P GTH-NLCC-PBE-q5 GTH-NLCC-PBE
124 S GTH-NLCC-PBE-q6 GTH-NLCC-PBE
[all …]
H A DLnPP1_POTENTIALS20 La GTH-PBE-q11
32 Ce GTH-PBE-q12
43 Pr GTH-PBE-q13
54 Nd GTH-PBE-q14
65 Pm GTH-PBE-q15
76 Sm GTH-PBE-q16
87 Eu GTH-PBE-q17
98 Gd GTH-PBE-q18
109 Tb GTH-PBE-q29
120 Dy GTH-PBE-q30
[all …]
/dports/math/py-CyLP/CyLP-0.91.4/cylp/input/netlib/
H A Drecipe.mps147 BAL.3PBE XRV.3PBE 8.2 N13.3PBE 9.
148 BAL.3PBE N14.3PBE 12. N24.3PBE 80.
149 BAL.3PBE N36.3PBE 99. X15.3PBE 16.
150 BAL.3PBE WRO.3PBE 93.61705 WMO.3PBE 88.6782
152 BCC.3PBE XRV.3PBE 21.1 N13.3PBE 116.8
153 BCC.3PBE N14.3PBE 114. N24.3PBE 100.
154 BCC.3PBE N36.3PBE 100. X15.3PBE 100.
155 BCC.3PBE WRO.3PBE 99.22401 WMO.3PBE 80.06283
157 BCH.3PBE XRV.3PBE 2. N13.3PBE -14.8
158 BCH.3PBE N14.3PBE -12. N24.3PBE 2.4
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/h2o-hse/
H A Dh2o-hse.nw14 # HSE03 functional: 0.25*Ex(HF-SR) - 0.25*Ex(PBE-SR) + Ex(PBE) + Ec(PBE)
15 # gamma(HF-SR) = gamma(PBE-SR)
23 # HSE06 functional: 0.25*Ex(HF-SR) - 0.25*Ex(PBE-SR) + Ex(PBE) + Ec(PBE)
24 # gamma(HF-SR) = gamma(PBE-SR)
33 # HSE06 functional: 0.25*Ex(HF-SR) - 0.25*Ex(PBE-SR) + Ex(PBE) + Ec(PBE)
34 # gamma(HF-SR) = gamma(PBE-SR)
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/h2o-hse/
H A Dh2o-hse.nw14 # HSE03 functional: 0.25*Ex(HF-SR) - 0.25*Ex(PBE-SR) + Ex(PBE) + Ec(PBE)
15 # gamma(HF-SR) = gamma(PBE-SR)
23 # HSE06 functional: 0.25*Ex(HF-SR) - 0.25*Ex(PBE-SR) + Ex(PBE) + Ec(PBE)
24 # gamma(HF-SR) = gamma(PBE-SR)
33 # HSE06 functional: 0.25*Ex(HF-SR) - 0.25*Ex(PBE-SR) + Ex(PBE) + Ec(PBE)
34 # gamma(HF-SR) = gamma(PBE-SR)
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/QS/regtest-xc/
H A DPBE_energy.inc12 @IF $FUNC == PBE
15 &PBE
18 &END PBE
26 &PBE
29 &END PBE
40 &PBE
43 &END PBE
54 &PBE
57 &END PBE
/dports/science/cp2k-data/cp2k-7.1.0/tests/QS/regtest-xc/
H A DPBE_energy.inc12 @IF $FUNC == PBE
15 &PBE
18 &END PBE
26 &PBE
29 &END PBE
40 &PBE
43 &END PBE
54 &PBE
57 &END PBE
/dports/java/bouncycastle15/crypto-169/prov/src/main/java/org/bouncycastle/jcajce/provider/symmetric/
H A DPBEPBKDF2.java30 import org.bouncycastle.jcajce.provider.symmetric.util.PBE;
41 prfCodes.put(CryptoProObjectIdentifiers.gostR3411Hmac, Integers.valueOf(PBE.GOST3411)); in prfCodes.put()
42 prfCodes.put(PKCSObjectIdentifiers.id_hmacWithSHA1, Integers.valueOf(PBE.SHA1)); in prfCodes.put()
43 prfCodes.put(PKCSObjectIdentifiers.id_hmacWithSHA256, Integers.valueOf(PBE.SHA256)); in prfCodes.put()
44 prfCodes.put(PKCSObjectIdentifiers.id_hmacWithSHA224, Integers.valueOf(PBE.SHA224)); in prfCodes.put()
45 prfCodes.put(PKCSObjectIdentifiers.id_hmacWithSHA384, Integers.valueOf(PBE.SHA384)); in prfCodes.put()
46 prfCodes.put(PKCSObjectIdentifiers.id_hmacWithSHA512, Integers.valueOf(PBE.SHA512)); in prfCodes.put()
47 prfCodes.put(NISTObjectIdentifiers.id_hmacWithSHA3_256, Integers.valueOf(PBE.SHA3_256)); in prfCodes.put()
48 prfCodes.put(NISTObjectIdentifiers.id_hmacWithSHA3_224, Integers.valueOf(PBE.SHA3_224)); in prfCodes.put()
49 prfCodes.put(NISTObjectIdentifiers.id_hmacWithSHA3_384, Integers.valueOf(PBE.SHA3_384)); in prfCodes.put()
[all …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/QMMM/QS/
H A DPOTENTIAL2185 H GTH-PBE-q1
2190 He GTH-PBE-q2
2195 Li GTH-PBE-q3
2200 Be GTH-PBE-q4
2205 B GTH-PBE-q3
2212 C GTH-PBE-q4
2219 N GTH-PBE-q5
2226 O GTH-PBE-q6
2233 F GTH-PBE-q7
2286 P GTH-PBE-q5
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/tests/QMMM/QS/
H A DPOTENTIAL2185 H GTH-PBE-q1
2190 He GTH-PBE-q2
2195 Li GTH-PBE-q3
2200 Be GTH-PBE-q4
2205 B GTH-PBE-q3
2212 C GTH-PBE-q4
2219 N GTH-PBE-q5
2226 O GTH-PBE-q6
2233 F GTH-PBE-q7
2286 P GTH-PBE-q5
[all …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/QS/regtest-ls-rtp/
H A DH2plus-ls-rtp.inp57 BASIS_SET DZVP-GTH-PBE
58 POTENTIAL GTH-PBE-q1
63 BASIS_SET DZVP-GTH-PBE
64 POTENTIAL GTH-PBE-q1
67 BASIS_SET DZVP-GTH-PBE
68 POTENTIAL GTH-PBE-q6

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