/dports/science/berkeleygw/BGW-2.0.0/examples/DFT/silicon/ESPRESSO/06-wfnq_fi/reference/ |
H A D | out_ref | 125 k = 0.0220 0.0420 0.0520 band energies (ev): 129 k = 0.1220 0.1420-0.0480 band energies (ev): 133 k = 0.2220 0.2420-0.1480 band energies (ev): 137 k = 0.3220 0.3420-0.2480 band energies (ev): 141 k = 0.4220 0.4420-0.3480 band energies (ev): 145 k = 0.5220 0.5420-0.4480 band energies (ev): 149 k = 0.6220 0.6420-0.5480 band energies (ev): 153 k = 0.7220 0.7420-0.6480 band energies (ev): 157 k = 0.8220 0.8420-0.7480 band energies (ev): 161 k = 0.9220 0.9420-0.8480 band energies (ev): [all …]
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/dports/science/berkeleygw/BGW-2.0.0/examples/DFT/silicon/ESPRESSO/05-wfn_fi/reference/ |
H A D | out_ref | 126 k = 0.0210 0.0410 0.0530 band energies (ev): 131 k = 0.1210 0.1410-0.0470 band energies (ev): 136 k = 0.2210 0.2410-0.1470 band energies (ev): 141 k = 0.3210 0.3410-0.2470 band energies (ev): 146 k = 0.4210 0.4410-0.3470 band energies (ev): 151 k = 0.5210 0.5410-0.4470 band energies (ev): 156 k = 0.6210 0.6410-0.5470 band energies (ev): 161 k = 0.7210 0.7410-0.6470 band energies (ev): 166 k = 0.8210 0.8410-0.7470 band energies (ev): 171 k = 0.9210 0.9410-0.8470 band energies (ev): [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/EPW/examples/sic/epw/out.ref/ |
H A D | nscf.out | 338 k = 0.0000 0.0000 0.0000 band energies (ev): 342 k =-0.1667 0.1667-0.1667 band energies (ev): 346 k =-0.3333 0.3333-0.3333 band energies (ev): 350 k =-0.5000 0.5000-0.5000 band energies (ev): 354 k =-0.6667 0.6667-0.6667 band energies (ev): 358 k =-0.8333 0.8333-0.8333 band energies (ev): 362 k = 0.1667 0.1667 0.1667 band energies (ev): 366 k = 0.0000 0.3333 0.0000 band energies (ev): 370 k =-0.1667 0.5000-0.1667 band energies (ev): 374 k =-0.3333 0.6667-0.3333 band energies (ev): [all …]
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/dports/science/berkeleygw/BGW-2.0.0/examples/DFT/Zn2O2/ESPRESSO/1_qe/bnd_U/reference/ |
H A D | Zn2O2.bnd.out | 1257 k = 0.0000 0.0000 0.0000 band energies (ev): 1267 k = 0.0031 0.0018 0.0000 band energies (ev): 1277 k = 0.0062 0.0036 0.0000 band energies (ev): 1287 k = 0.0092 0.0053 0.0000 band energies (ev): 1297 k = 0.0123 0.0071 0.0000 band energies (ev): 1307 k = 0.0154 0.0089 0.0000 band energies (ev): 1317 k = 0.0185 0.0107 0.0000 band energies (ev): 1327 k = 0.0215 0.0124 0.0000 band energies (ev): 1337 k = 0.0246 0.0142 0.0000 band energies (ev): 1347 k = 0.0277 0.0160 0.0000 band energies (ev): [all …]
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/dports/science/berkeleygw/BGW-2.0.0/examples/DFT/Zn2O2/ESPRESSO/1_qe/bnd/reference/ |
H A D | Zn2O2.bnd.out | 1209 k = 0.0000 0.0000 0.0000 band energies (ev): 1219 k = 0.0031 0.0018 0.0000 band energies (ev): 1229 k = 0.0062 0.0036 0.0000 band energies (ev): 1239 k = 0.0092 0.0053 0.0000 band energies (ev): 1249 k = 0.0123 0.0071 0.0000 band energies (ev): 1259 k = 0.0154 0.0089 0.0000 band energies (ev): 1269 k = 0.0185 0.0107 0.0000 band energies (ev): 1279 k = 0.0215 0.0124 0.0000 band energies (ev): 1289 k = 0.0246 0.0142 0.0000 band energies (ev): 1299 k = 0.0277 0.0160 0.0000 band energies (ev): [all …]
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/dports/science/berkeleygw/BGW-2.0.0/examples/DFT/silicon/ESPRESSO/03-wfnq/reference/ |
H A D | out_ref | 126 k = 0.1010 0.1010-0.1010 band energies (ev): 130 k = 0.3010 0.3010-0.3010 band energies (ev): 134 k = 0.5010 0.5010-0.5010 band energies (ev): 138 k = 0.7010 0.7010-0.7010 band energies (ev): 142 k = 0.9010 0.9010-0.9010 band energies (ev): 146 k = 0.7010 0.1010-0.1010 band energies (ev): 150 k = 0.7010-0.0990 0.0990 band energies (ev): 154 k = 1.1010 0.1010-0.1010 band energies (ev): 158 k = 1.3010 0.3010-0.3010 band energies (ev): 162 k = 1.1010-0.0990 0.0990 band energies (ev): [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/examples/VCSexample/reference/ |
H A D | As.vcs00.out | 132 k = 0.0000 0.0000 0.1535 band energies (ev): 137 k =-0.1436-0.2488 0.2558 band energies (ev): 142 k = 0.2873 0.4976-0.0512 band energies (ev): 147 k = 0.1436 0.2488 0.0512 band energies (ev): 152 k =-0.2873 0.0000 0.3581 band energies (ev): 157 k = 0.1436 0.7464 0.0512 band energies (ev): 162 k = 0.0000 0.4976 0.1535 band energies (ev): 167 k = 0.5746 0.0000-0.2558 band energies (ev): 172 k = 0.0000 0.0000 0.4604 band energies (ev): 177 k = 0.4309 0.7464 0.1535 band energies (ev): [all …]
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H A D | As.vcs500.out | 132 k = 0.0000 0.0000 0.1535 band energies (ev): 137 k =-0.1436-0.2488 0.2558 band energies (ev): 142 k = 0.2873 0.4976-0.0512 band energies (ev): 147 k = 0.1436 0.2488 0.0512 band energies (ev): 152 k =-0.2873 0.0000 0.3581 band energies (ev): 157 k = 0.1436 0.7464 0.0512 band energies (ev): 162 k = 0.0000 0.4976 0.1535 band energies (ev): 167 k = 0.5746 0.0000-0.2558 band energies (ev): 172 k = 0.0000 0.0000 0.4604 band energies (ev): 177 k = 0.4309 0.7464 0.1535 band energies (ev): [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/rt_tddft/closedshell/ |
H A D | zfock_cs_build.F | 130 energies%core = 0d0 131 energies%coul = 0d0 132 energies%xc(1) = 0d0 133 energies%xc(2) = 0d0 162 energies%xc(2) = 0d0 166 energies%xc(1) = energies%xc(1) + ener1 180 energies%xc(2) = 0d0 207 energies%xc(2) = 0d0 212 energies%xc(1) = 0d0 240 energies%xc(1) = energies%xc(1) + dftExc(1) [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/rt_tddft/closedshell/ |
H A D | zfock_cs_build.F | 130 energies%core = 0d0 131 energies%coul = 0d0 132 energies%xc(1) = 0d0 133 energies%xc(2) = 0d0 162 energies%xc(2) = 0d0 166 energies%xc(1) = energies%xc(1) + ener1 180 energies%xc(2) = 0d0 207 energies%xc(2) = 0d0 212 energies%xc(1) = 0d0 240 energies%xc(1) = energies%xc(1) + dftExc(1) [all …]
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/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/pdb2pqr/pdb2pka/graph_cut/ |
H A D | titration_curve.py | 162 energies = Energies() 163 energies.aH = aH 172 energies.dGd = 0 174 energies.dGe = 0 176 old = energies.dGd 177 energies.dGd = energies.dGd - math.log(aH) - energies.dGdref 179 old = energies.dGe 180 energies.dGe = energies.dGe - math.log(aH) - energies.dGeref 182 energies.ddG = (energies.dGe + energies.dGeref) - (energies.dGd + energies.dGdref) 183 energies.dGp = energies.dGd - energies.dGdref [all …]
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/dports/science/gabedit/GabeditSrc251_300720/src/Spectrum/ |
H A D | DOS.c | 81 gdouble* energies = NULL; in read_gabedit_file() local 116 if(energies) g_free(energies); in read_gabedit_file() 122 energies = g_realloc(energies, numberOfStates*sizeof(gdouble)); in read_gabedit_file() 124 energies[numberOfStates-1] = a; in read_gabedit_file() 136 if(energies) g_free(energies); in read_gabedit_file() 158 gdouble* energies = NULL; in read_sample_1column_file() local 179 energies = g_realloc(energies, numberOfStates*sizeof(gdouble)); in read_sample_1column_file() 181 energies[numberOfStates-1] = a; in read_sample_1column_file() 197 if(energies) g_free(energies); in read_sample_1column_file() 222 gdouble* energies = NULL; in createDOSSpectrumFromEnergiesTable() local [all …]
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H A D | UVSpectrum.c | 257 if(energies) g_free(energies); in read_gabedit_molden_file() 277 if(energies) g_free(energies); in read_gabedit_molden_file() 440 if(energies) g_free(energies); in read_gamess_file() 520 if(energies) g_free(energies); in read_firefly_file() 593 if(energies) g_free(energies); in read_gaussian_file() 675 if(energies) g_free(energies); in read_qchem_file_str() 941 if(energies) g_free(energies); in read_orca_file() 1033 if(energies) g_free(energies); in read_nwchem_tddft_file() 1115 if(energies) g_free(energies); in read_nwchem_eom_file() 1310 if(energies) g_free(energies); in read_psicode_eom_file() [all …]
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H A D | ECDSpectrum.c | 182 if(energies) g_free(energies); in read_gabedit_molden_file() 188 energies = g_realloc(energies, numberOfStates*sizeof(gdouble)); in read_gabedit_molden_file() 202 if(energies) g_free(energies); in read_gabedit_molden_file() 366 if(energies) g_free(energies); in read_firefly_file() 453 if(energies) g_free(energies); in read_gaussian_file() 473 if(energies) g_free(energies); in read_gaussian_file() 481 if(energies) g_free(energies); in read_gaussian_file() 563 if(energies) g_free(energies); in read_qchem_file_str() 796 if(energies) g_free(energies); in read_orca_file() 829 if(energies) g_free(energies); in read_orca_file() [all …]
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/dports/science/py-ase/ase-3.22.0/ase/test/ |
H A D | test_dos.py | 18 dos3 = lti(cell, eigs, energies) 20 dos2 = lti(cell, eigs, energies) 22 dos1 = lti(cell, eigs, energies) 25 dos1w = lti(cell, eigs, energies, np.ones_like(eigs)) 29 ref3 = 4 * np.pi * (2 * energies)**0.5 30 ref2 = 2 * np.pi * np.ones_like(energies) 31 ref1 = 2 * (2 * energies)**-0.5 33 mask = np.bitwise_and(energies > 0.02, energies < 0.1) 37 norm = dos.sum() * (energies[1] - energies[0]) 43 plt.plot(energies, dos) [all …]
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/dports/science/berkeleygw/BGW-2.0.0/examples/DFT/Zn2O2/ESPRESSO/2_sapo/WFNq/reference/ |
H A D | Zn2O2.bnd.out | 899 k = 0.0002 0.0358 0.0322 band energies (ev): 906 k = 0.0002 0.0358 0.0963 band energies (ev): 913 k = 0.0002 0.0358 0.1604 band energies (ev): 920 k = 0.0002 0.1069 0.0322 band energies (ev): 927 k = 0.0002 0.1069 0.0963 band energies (ev): 934 k = 0.0002 0.1069 0.1604 band energies (ev): 941 k = 0.0002 0.1780 0.0322 band energies (ev): 948 k = 0.0002 0.1780 0.0963 band energies (ev): 955 k = 0.0002 0.1780 0.1604 band energies (ev): 962 k = 0.0002 0.2490 0.0322 band energies (ev): [all …]
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/dports/science/py-ase/ase-3.22.0/ase/utils/ |
H A D | forcecurve.py | 9 energies = np.array(energies) - energies[0] 10 n_images = len(energies) 37 y = energies[i] + slope * (x - path[i]) 48 np.array([energies[i - 1], energies[i], 57 fit_energies[-1] = energies[-1] 70 ax.plot(self.path, self.energies, 'o') 76 Ef = max(self.energies) - self.energies[0] 77 Er = max(self.energies) - self.energies[-1] 78 dE = self.energies[-1] - self.energies[0] 115 energies = [atoms.get_potential_energy() [all …]
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/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/electronic_structure/ |
H A D | dos.py | 83 energies = self.x 84 … below_fermi = [i for i in range(len(energies)) if energies[i] < self.efermi and tdos[i] > tol] 202 self.energies = np.array(energies) 242 diff = [self.energies[i + 1] - self.energies[i] for i in range(len(self.energies) - 1)] 259 if not all(np.equal(self.energies, other.energies)): 296 energies = self.energies 347 return self.energies[i_gap_end], self.energies[i_gap_start] 436 energies=dos.energies, 450 self.energies = np.array(dos.energies) 451 self.de = np.hstack((self.energies[1:], self.energies[-1])) - self.energies [all …]
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/dports/science/berkeleygw/BGW-2.0.0/examples/DFT/Zn2O2/ESPRESSO/2_sapo/WFN_fi6/reference/ |
H A D | Zn2O2.bnd.out | 674 k = 0.1538 0.0888 0.0641 band energies (ev): 681 k = 0.1538 0.0888 0.0605 band energies (ev): 688 k = 0.1538 0.0888 0.0570 band energies (ev): 695 k = 0.1538 0.0888 0.0534 band energies (ev): 702 k = 0.1538 0.0888 0.0499 band energies (ev): 709 k = 0.1538 0.0888 0.0463 band energies (ev): 716 k = 0.1538 0.0888 0.0427 band energies (ev): 723 k = 0.1538 0.0888 0.0392 band energies (ev): 730 k = 0.1538 0.0888 0.0356 band energies (ev): 737 k = 0.1538 0.0888 0.0321 band energies (ev): [all …]
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/dports/science/berkeleygw/BGW-2.0.0/examples/DFT/Zn2O2/ESPRESSO/2_sapo/WFN_fi2/reference/ |
H A D | Zn2O2.bnd.out | 659 k = 0.1149 0.1562 0.0000 band energies (ev): 666 k = 0.1132 0.1593 0.0000 band energies (ev): 673 k = 0.1114 0.1623 0.0000 band energies (ev): 680 k = 0.1096 0.1654 0.0000 band energies (ev): 687 k = 0.1079 0.1685 0.0000 band energies (ev): 694 k = 0.1061 0.1715 0.0000 band energies (ev): 701 k = 0.1043 0.1746 0.0000 band energies (ev): 708 k = 0.1026 0.1776 0.0000 band energies (ev): 715 k = 0.1008 0.1746 0.0000 band energies (ev): 722 k = 0.0990 0.1715 0.0000 band energies (ev): [all …]
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/dports/science/berkeleygw/BGW-2.0.0/examples/DFT/Zn2O2/ESPRESSO/2_sapo/WFN_fi5/reference/ |
H A D | Zn2O2.bnd.out | 659 k = 0.0230 0.0398 0.0962 band energies (ev): 666 k = 0.0212 0.0368 0.0962 band energies (ev): 673 k = 0.0195 0.0337 0.0962 band energies (ev): 680 k = 0.0177 0.0306 0.0962 band energies (ev): 687 k = 0.0159 0.0276 0.0962 band energies (ev): 694 k = 0.0141 0.0245 0.0962 band energies (ev): 701 k = 0.0124 0.0214 0.0962 band energies (ev): 708 k = 0.0106 0.0184 0.0962 band energies (ev): 715 k = 0.0088 0.0153 0.0962 band energies (ev): 722 k = 0.0071 0.0123 0.0962 band energies (ev): [all …]
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/dports/science/berkeleygw/BGW-2.0.0/examples/DFT/Zn2O2/ESPRESSO/2_sapo/WFN_fi1/reference/ |
H A D | Zn2O2.bnd.out | 659 k = 0.0000 0.0000 0.0000 band energies (ev): 666 k = 0.0031 0.0018 0.0000 band energies (ev): 673 k = 0.0062 0.0036 0.0000 band energies (ev): 680 k = 0.0092 0.0053 0.0000 band energies (ev): 687 k = 0.0123 0.0071 0.0000 band energies (ev): 694 k = 0.0154 0.0089 0.0000 band energies (ev): 701 k = 0.0185 0.0107 0.0000 band energies (ev): 708 k = 0.0215 0.0124 0.0000 band energies (ev): 715 k = 0.0246 0.0142 0.0000 band energies (ev): 722 k = 0.0277 0.0160 0.0000 band energies (ev): [all …]
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/dports/science/berkeleygw/BGW-2.0.0/examples/DFT/Zn2O2/ESPRESSO/2_sapo/WFN_fi3/reference/ |
H A D | Zn2O2.bnd.out | 659 k = 0.0000 0.0000 0.0249 band energies (ev): 666 k = 0.0000 0.0000 0.0285 band energies (ev): 673 k = 0.0000 0.0000 0.0321 band energies (ev): 680 k = 0.0000 0.0000 0.0356 band energies (ev): 687 k = 0.0000 0.0000 0.0392 band energies (ev): 694 k = 0.0000 0.0000 0.0427 band energies (ev): 701 k = 0.0000 0.0000 0.0463 band energies (ev): 708 k = 0.0000 0.0000 0.0499 band energies (ev): 715 k = 0.0000 0.0000 0.0534 band energies (ev): 722 k = 0.0000 0.0000 0.0570 band energies (ev): [all …]
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/dports/science/berkeleygw/BGW-2.0.0/examples/DFT/Zn2O2/ESPRESSO/2_sapo/WFN_fi4/reference/ |
H A D | Zn2O2.bnd.out | 659 k = 0.1503 0.0949 0.0962 band energies (ev): 666 k = 0.1485 0.0980 0.0962 band energies (ev): 673 k = 0.1468 0.1011 0.0962 band energies (ev): 680 k = 0.1450 0.1041 0.0962 band energies (ev): 687 k = 0.1432 0.1072 0.0962 band energies (ev): 694 k = 0.1415 0.1103 0.0962 band energies (ev): 701 k = 0.1397 0.1133 0.0962 band energies (ev): 708 k = 0.1379 0.1164 0.0962 band energies (ev): 715 k = 0.1362 0.1195 0.0962 band energies (ev): 722 k = 0.1344 0.1225 0.0962 band energies (ev): [all …]
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/dports/science/py-ase/ase-3.22.0/ase/cluster/ |
H A D | wulff.py | 7 def wulff_construction(symbol, surfaces, energies, size, structure, argument 69 if len(energies) != nsurf: 74 energies = np.array(energies) 88 energies[i] /= d 92 max_e = max(energies) 100 factor = 1 / energies.min() 101 atoms, layers = make_atoms(symbol, surfaces, energies, factor, 111 atoms, layers = make_atoms(symbol, surfaces, energies, factor, 135 factor = ((layers + 0.5 + delta) / energies).min() 145 factor = ((layers - 0.5 - delta) / energies).max() [all …]
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