/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/gto/pseudo/ |
H A D | gth-pbe.dat | 58 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 …]
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H A D | GTH_POTENTIALS | 2499 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 …]
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/QS/regtest-kg/ |
H A D | KG_POTENTIAL_SET | 8 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 …]
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/dports/science/cp2k-data/cp2k-7.1.0/tests/QS/regtest-kg/ |
H A D | KG_POTENTIAL_SET | 8 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 …]
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/dports/science/libgridxc/libgridxc-libgridxc-0.9.6/Testers/Reference/ |
H A D | test1.out | 60 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 …]
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/dports/science/siesta/siesta-4.1.5/Src/SiestaXC/Testers/Reference/ |
H A D | test1.out | 60 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 …]
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/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/io/cp2k/ |
H A D | gth_potentials.yaml | 8 - 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 …]
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H A D | NLCC_POTENTIALS.yaml | 1 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 …]
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/data/ |
H A D | GTH_POTENTIALS | 2510 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 …]
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H A D | POTENTIAL | 2510 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 …]
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H A D | NLCC_POTENTIALS | 55 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 …]
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H A D | LnPP1_POTENTIALS | 20 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 …]
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/dports/science/cp2k-data/cp2k-7.1.0/data/ |
H A D | GTH_POTENTIALS | 2510 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 …]
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H A D | POTENTIAL | 2510 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 …]
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H A D | NLCC_POTENTIALS | 55 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 …]
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H A D | LnPP1_POTENTIALS | 20 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 …]
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/dports/math/py-CyLP/CyLP-0.91.4/cylp/input/netlib/ |
H A D | recipe.mps | 147 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 …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/h2o-hse/ |
H A D | h2o-hse.nw | 14 # 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)
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/h2o-hse/ |
H A D | h2o-hse.nw | 14 # 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)
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/QS/regtest-xc/ |
H A D | PBE_energy.inc | 12 @IF $FUNC == PBE 15 &PBE 18 &END PBE 26 &PBE 29 &END PBE 40 &PBE 43 &END PBE 54 &PBE 57 &END PBE
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/dports/science/cp2k-data/cp2k-7.1.0/tests/QS/regtest-xc/ |
H A D | PBE_energy.inc | 12 @IF $FUNC == PBE 15 &PBE 18 &END PBE 26 &PBE 29 &END PBE 40 &PBE 43 &END PBE 54 &PBE 57 &END PBE
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/dports/java/bouncycastle15/crypto-169/prov/src/main/java/org/bouncycastle/jcajce/provider/symmetric/ |
H A D | PBEPBKDF2.java | 30 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 …]
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/QMMM/QS/ |
H A D | POTENTIAL | 2185 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 …]
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/dports/science/cp2k-data/cp2k-7.1.0/tests/QMMM/QS/ |
H A D | POTENTIAL | 2185 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 …]
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/QS/regtest-ls-rtp/ |
H A D | H2plus-ls-rtp.inp | 57 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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