/dports/science/qmcpack/qmcpack-3.11.0/tests/molecules/O_ae_pyscf_UHF/pyscf/ |
H A D | O.out | 104 alpha nocc = 5 HOMO = -0.388087460807782 LUMO = 1.13215533343722 109 WARN: system HOMO -0.388087460807777 >= system LUMO -0.388087460807781 125 alpha nocc = 5 HOMO = -0.648025738933171 LUMO = 1.03738473557893 141 alpha nocc = 5 HOMO = -0.591844952386879 LUMO = 1.0718415669735 142 beta nocc = 3 HOMO = -0.513531852996693 LUMO = 0.136446208488263 157 alpha nocc = 5 HOMO = -0.597608513709386 LUMO = 1.06521585791147 158 beta nocc = 3 HOMO = -0.516298585829936 LUMO = 0.132391861690366 173 alpha nocc = 5 HOMO = -0.599327438536138 LUMO = 1.06346938598326 189 alpha nocc = 5 HOMO = -0.599418326027534 LUMO = 1.06366046912384 205 alpha nocc = 5 HOMO = -0.599588916554728 LUMO = 1.06366068363001 [all …]
|
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/cc/test/ |
H A D | test_h_2x2x1.out | 149 alpha HOMO = -1.44849809734 LUMO = 0.07544237435 150 beta HOMO = -1.44849809734 LUMO = 0.07544237435 152 alpha HOMO = -1.44628993986 LUMO = 0.077711405896 153 beta HOMO = -1.44628993986 LUMO = 0.077711405896 155 alpha HOMO = -1.44509935649 LUMO = 0.076743198209 156 beta HOMO = -1.44509935649 LUMO = 0.076743198209 158 alpha HOMO = -1.44604457762 LUMO = 0.076780964534 159 beta HOMO = -1.44604457762 LUMO = 0.076780964534 162 beta HOMO = -1.44523956539 LUMO = 0.0763577174611 165 beta HOMO = -1.44552457297 LUMO = 0.0763908331091 [all …]
|
H A D | test_h_3x3x1.out | 146 alpha HOMO = -0.706220915436 LUMO = 0.0522737779952 147 beta HOMO = -0.706220915436 LUMO = 0.0522737779952 149 alpha HOMO = -0.841198081804 LUMO = 0.070757978654 150 beta HOMO = -0.841198081804 LUMO = 0.070757978654 152 alpha HOMO = -0.838640439158 LUMO = 0.070866020231 153 beta HOMO = -0.838640439158 LUMO = 0.070866020231 156 beta HOMO = -0.837788958098 LUMO = 0.0694831454895 158 alpha HOMO = -0.83786296812 LUMO = 0.0691714313592 159 beta HOMO = -0.83786296812 LUMO = 0.0691714313592 162 beta HOMO = -0.837764641664 LUMO = 0.0690672256106 [all …]
|
/dports/science/qmcpack/qmcpack-3.11.0/tests/converter/test_LiH_pyscf_UHF/ |
H A D | LiH.pyscf.out | 110 alpha nocc = 2 HOMO = -0.30509315489864 LUMO = -0.0294792340910751 111 beta nocc = 2 HOMO = -0.299458005607714 LUMO = -0.0297960973035978 126 alpha nocc = 2 HOMO = -0.286815913929333 LUMO = 0.000659772277897723 127 beta nocc = 2 HOMO = -0.287032174094841 LUMO = 0.000652615191973515 144 alpha nocc = 2 HOMO = -0.30304457889564 LUMO = 0.00189034289759536 145 beta nocc = 2 HOMO = -0.303180955243962 LUMO = 0.00188869584645393 162 alpha nocc = 2 HOMO = -0.300364407544196 LUMO = 0.00190035825557781 163 beta nocc = 2 HOMO = -0.300410705571753 LUMO = 0.00190124114811536 180 alpha nocc = 2 HOMO = -0.300494558861708 LUMO = 0.001696702480568 181 beta nocc = 2 HOMO = -0.300521156257889 LUMO = 0.00169666207510472 [all …]
|
/dports/science/qmcpack/qmcpack-3.11.0/tests/molecules/LiH_ae_pyscf_UHF/pyscf/ |
H A D | LiH.pyscf.out | 110 alpha nocc = 2 HOMO = -0.30509315489864 LUMO = -0.0294792340910751 111 beta nocc = 2 HOMO = -0.299458005607714 LUMO = -0.0297960973035978 126 alpha nocc = 2 HOMO = -0.286815913929333 LUMO = 0.000659772277897723 127 beta nocc = 2 HOMO = -0.287032174094841 LUMO = 0.000652615191973515 144 alpha nocc = 2 HOMO = -0.30304457889564 LUMO = 0.00189034289759536 145 beta nocc = 2 HOMO = -0.303180955243962 LUMO = 0.00188869584645393 162 alpha nocc = 2 HOMO = -0.300364407544196 LUMO = 0.00190035825557781 163 beta nocc = 2 HOMO = -0.300410705571753 LUMO = 0.00190124114811536 180 alpha nocc = 2 HOMO = -0.300494558861708 LUMO = 0.001696702480568 181 beta nocc = 2 HOMO = -0.300521156257889 LUMO = 0.00169666207510472 [all …]
|
/dports/science/latte/LATTE-1.2.2/src/ |
H A D | spinrhodirect.F90 | 41 REAL(LATTEPREC) :: HOMO, LUMO local 126 HOMO = MIN(UPEVALS(1), DOWNEVALS(1)) 160 UPEVALS(I) .GT. HOMO) HOMO = UPEVALS(I) 162 DOWNEVALS(I) .GT. HOMO) HOMO = DOWNEVALS(I) 174 EGAP = LUMO - HOMO
|
/dports/science/qmcpack/qmcpack-3.11.0/tests/afqmc/C_uhf/pyscf/ |
H A D | scf.out | 140 alpha HOMO = 0.53636612033 LUMO = 0.790014205549 141 beta HOMO = 0.546407498717 LUMO = 0.798479205908 158 alpha HOMO = 0.236474645897 LUMO = 1.06106747681 159 beta HOMO = 0.236485714284 LUMO = 1.0610576952 176 alpha HOMO = 0.23526600082 LUMO = 1.06185434187 177 beta HOMO = 0.235265241947 LUMO = 1.06185363672 194 alpha HOMO = 0.234966855405 LUMO = 1.0616554011 195 beta HOMO = 0.234966808492 LUMO = 1.06165521872 212 alpha HOMO = 0.234980558319 LUMO = 1.06167731765 213 beta HOMO = 0.23498052184 LUMO = 1.06167725929 [all …]
|
/dports/science/qmcpack/qmcpack-3.11.0/tests/afqmc/C_1x1x1_dzvp/pyscf/ |
H A D | scf.uhf.out | 140 alpha HOMO = 0.53636612033 LUMO = 0.790014205549 141 beta HOMO = 0.546407498717 LUMO = 0.798479205908 158 alpha HOMO = 0.236474645897 LUMO = 1.06106747681 159 beta HOMO = 0.236485714284 LUMO = 1.0610576952 176 alpha HOMO = 0.23526600082 LUMO = 1.06185434187 177 beta HOMO = 0.235265241947 LUMO = 1.06185363672 194 alpha HOMO = 0.234966855405 LUMO = 1.0616554011 195 beta HOMO = 0.234966808492 LUMO = 1.06165521872 212 alpha HOMO = 0.234980558319 LUMO = 1.06167731765 213 beta HOMO = 0.23498052184 LUMO = 1.06167725929 [all …]
|
H A D | scf.rhf.out | 131 HOMO = 0.541386814114 LUMO = 0.794246719488 133 HOMO = 0.236480171479 LUMO = 1.06106258658 135 HOMO = 0.235265621275 LUMO = 1.06185398844 137 HOMO = 0.234966832172 LUMO = 1.0616553101 139 HOMO = 0.234980504752 LUMO = 1.0616772317 141 HOMO = 0.234981109326 LUMO = 1.06167708326 143 HOMO = 0.234981537926 LUMO = 1.06167692829
|
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/ |
H A D | TEST_TYPES | 31 HOMO - LUMO gap \[eV\]!7 53 HOMO-LUMO gap: !3 79 GW HOMO-LUMO gap (eV)!5 80 Beta GW HOMO-LUMO gap (eV)!6 81 IC HOMO-LUMO gap (eV)!5 82 HOMO SCF Cycle: 4!9
|
/dports/science/cp2k-data/cp2k-7.1.0/tests/ |
H A D | TEST_TYPES | 31 HOMO - LUMO gap \[eV\]!7 53 HOMO-LUMO gap: !3 79 GW HOMO-LUMO gap (eV)!5 80 Beta GW HOMO-LUMO gap (eV)!6 81 IC HOMO-LUMO gap (eV)!5 82 HOMO SCF Cycle: 4!9
|
/dports/science/qmcpack/qmcpack-3.11.0/tests/solids/diamondC_afqmc/pyscf/ |
H A D | c2_gamma.out | 124 HOMO = 0.541386814114095 LUMO = 0.794246719488091 126 HOMO = 0.236480171479407 LUMO = 1.06106258657973 128 HOMO = 0.235265621275036 LUMO = 1.06185398843582 130 HOMO = 0.234966832172034 LUMO = 1.06165531010392 132 HOMO = 0.234980504753782 LUMO = 1.06167723170213 134 HOMO = 0.234981109325377 LUMO = 1.06167708325591 136 HOMO = 0.23498153792554 LUMO = 1.06167692829355
|
/dports/science/qmcpack/qmcpack-3.11.0/tests/afqmc/Ne_cc-pvdz/scf/ |
H A D | scf.out | 93 HOMO = -0.768451602547543 LUMO = 1.7369243501428 95 HOMO = -0.86196016148206 LUMO = 1.67388392231063 97 HOMO = -0.832038473251899 LUMO = 1.69454656913468 99 HOMO = -0.832104049753856 LUMO = 1.69456351331859 101 HOMO = -0.832096728694546 LUMO = 1.69455721646104 103 HOMO = -0.832097194715506 LUMO = 1.69455776783854
|
/dports/biology/jalview/jalview/examples/testdata/ |
H A D | cullpdb_pc25_res3.0_R0.3_d150729_chains9361.fasta.15316 | 103 >1WQ6A 72 XRAY 2.00 0.233 0.270 no AML1-ETO <UNP MTG8_HUMAN> [HOMO SAPIENS] 294 >1LM8B 118 XRAY 1.85 0.196 0.236 no ELONGIN B <UNP ELOB_HUMAN> [HOMO SAPIENS] 1703 >1M4UA 206 XRAY 2.42 0.242 0.273 no Noggin <UNP NOGG_HUMAN> [HOMO SAPIENS] 10181 >4KMDA 444 XRAY 1.70 0.196 0.222 no Sufu <UNP SUFU_HUMAN> [HOMO SAPIENS] 10624 >3HR0A 263 XRAY 1.90 0.196 0.222 no CoG4 <UNP COG4_HUMAN> [HOMO SAPIENS] 14120 >1CXZB 86 XRAY 2.20 0.214 0.268 no PKN <UNP PKN1_HUMAN> [HOMO SAPIENS] 15049 >1JSUC 84 XRAY 2.30 0.192 0.260 no P27 <UNP CDN1B_HUMAN> [HOMO SAPIENS] 19968 >2VSMB 140 XRAY 1.80 0.154 0.198 no EPHRIN-B2 <PDB 2VSM> [HOMO SAPIENS] 37647 >3L00A 182 XRAY 1.70 0.185 0.209 no SNAP-tag <PDB 3L00> [HOMO SAPIENS] 38093 >1UW4A 91 XRAY 1.95 0.205 0.227 no UPF3X <UNP Q9BZI7> [HOMO SAPIENS] [all …]
|
/dports/science/py-phonopy/phonopy-2.11.0/example/Si-TURBOMOLE/example-001/ |
H A D | supercell-001.out | 720 Current HOMO-LUMO gap = 0.22628E+01 735 Current HOMO-LUMO gap = 0.49838E+00 766 Current HOMO-LUMO gap = 0.23892E+00 798 Current HOMO-LUMO gap = 0.91163E-01 830 Current HOMO-LUMO gap = 0.10639E-02 862 Current HOMO-LUMO gap = 0.19162E-03 894 Current HOMO-LUMO gap = 0.20209E-02 926 Current HOMO-LUMO gap = 0.18842E-02 958 Current HOMO-LUMO gap = 0.18200E-01 990 Current HOMO-LUMO gap = 0.24084E-01 [all …]
|
/dports/science/phonopy/phonopy-2.11.0/example/Si-TURBOMOLE/example-001/ |
H A D | supercell-001.out | 720 Current HOMO-LUMO gap = 0.22628E+01 735 Current HOMO-LUMO gap = 0.49838E+00 766 Current HOMO-LUMO gap = 0.23892E+00 798 Current HOMO-LUMO gap = 0.91163E-01 830 Current HOMO-LUMO gap = 0.10639E-02 862 Current HOMO-LUMO gap = 0.19162E-03 894 Current HOMO-LUMO gap = 0.20209E-02 926 Current HOMO-LUMO gap = 0.18842E-02 958 Current HOMO-LUMO gap = 0.18200E-01 990 Current HOMO-LUMO gap = 0.24084E-01 [all …]
|
/dports/science/dftbplus/dftbplus-19.1/test/prog/dftb+/timedep/OCH2-md/ |
H A D | dftb_in.hsd | 34 C = {-0.023} # HOMO Wpp 35 H = {-0.072} # HOMO Wss 36 O = {-0.028} # HOMO Wpp
|
/dports/science/qmcpack/qmcpack-3.11.0/tests/solids/diamondC_2x1x1-Gaussian_pp_cplx/dft_input/ |
H A D | Carbon2x1x1-tw1.out | 163 HOMO = 0.612845233108 LUMO = 0.886306944262 179 HOMO = 0.288004373067 LUMO = 1.04363571272 195 HOMO = 0.27715769659 LUMO = 1.0441142167 211 HOMO = 0.279783749243 LUMO = 1.04583889077 227 HOMO = 0.279467296089 LUMO = 1.04573460894 243 HOMO = 0.279599976407 LUMO = 1.04571818332 259 HOMO = 0.279568015623 LUMO = 1.0457217378 275 HOMO = 0.279573378948 LUMO = 1.04571877364
|
/dports/science/qmcpack/qmcpack-3.11.0/tests/solids/Al-1x1x1-Gaussian_pp_ShiftedTwist/dft_input/ |
H A D | Al.out | 258 HOMO = 0.430408534214 LUMO = 0.477010900302 274 HOMO = 0.143958072169 LUMO = 0.56152755392 290 HOMO = 0.138276543809 LUMO = 0.562326374631 306 HOMO = 0.142244704539 LUMO = 0.562270518386 322 HOMO = 0.140167723348 LUMO = 0.562599099183 338 HOMO = 0.141106786156 LUMO = 0.562557769752 354 HOMO = 0.140722806819 LUMO = 0.562569903838 370 HOMO = 0.140882232049 LUMO = 0.562567424179 386 HOMO = 0.140846876134 LUMO = 0.562568954265
|
/dports/science/mpqc/mpqc-2.3.1/src/bin/mpqc/validate/ref/ |
H A D | opt_beh2scf631gsd2hopt.out | 59 HOMO is 1 B1u = -0.427823 111 HOMO is 1 B1u = -0.449262 164 HOMO is 1 B1u = -0.447715 217 HOMO is 1 B1u = -0.444731 249 HOMO is 1 B1u = -0.444731 302 HOMO is 1 B1u = -0.444535 336 HOMO is 1 B1u = -0.444535 391 HOMO is 1 B1u = -0.444526 429 HOMO is 1 B1u = -0.444526
|
H A D | h2ofrq_scfsto3gc1optfrq.out | 99 HOMO is 5 A = -0.386942 156 HOMO is 5 A = -0.391460 211 HOMO is 5 A = -0.393473 266 HOMO is 5 A = -0.392545 321 HOMO is 5 A = -0.392617 370 HOMO is 5 A = -0.392617 409 HOMO is 5 A = -0.392663 450 HOMO is 5 A = -0.392964 493 HOMO is 5 A = -0.392522 536 HOMO is 5 A = -0.392581 [all …]
|
H A D | h2ofrq_scfsto3gc2voptfrq.out | 99 HOMO is 5 A = -0.386942 156 HOMO is 5 A = -0.391460 211 HOMO is 5 A = -0.393473 266 HOMO is 5 A = -0.392545 321 HOMO is 5 A = -0.392617 370 HOMO is 5 A = -0.392617 409 HOMO is 5 A = -0.392971 448 HOMO is 5 A = -0.392701 487 HOMO is 5 A = -0.392253 526 HOMO is 5 A = -0.392544 [all …]
|
/dports/science/jdftx/jdftx-1.6.0/jdftx/doc/tutorials/defect/ |
H A D | BulkDefects.dox | 257 typically spanning the range from VBM (HOMO) to CBM (LUMO). 268 HOMO = 0.491719 278 mu = np.linspace(HOMO, LUMO) #range of electron chemical potentials 288 print('CTL -1|0:', (CTL_M-HOMO)/eV, 'eV wrt VBM') 289 print('CTL 0|+1:', (CTL_P-HOMO)/eV, 'eV wrt VBM') 291 plt.plot((mu-HOMO)/eV, EfN_C0/eV, label='0') 292 plt.plot((mu-HOMO)/eV, EfN_CM/eV, label='-1') 293 plt.plot((mu-HOMO)/eV, EfN_CP/eV, label='+1') 294 plt.axvline((CTL_M-HOMO)/eV, color='k', ls='dotted') 295 plt.axvline((CTL_P-HOMO)/eV, color='k', ls='dotted') [all …]
|
/dports/science/qmcpack/qmcpack-3.11.0/tests/solids/diamondC_1x1x1-Gaussian_pp_Tw_cplx/dft-inputs/ |
H A D | Carbon1x1x1-tw1.out | 159 HOMO = 0.514420010567 LUMO = 0.974859316648 171 HOMO = 0.110104270983 LUMO = 1.14320548012 183 HOMO = 0.103495328297 LUMO = 1.14021413367 195 HOMO = 0.105167630051 LUMO = 1.14125650676 207 HOMO = 0.104974277511 LUMO = 1.14115817226 219 HOMO = 0.105017510208 LUMO = 1.14118242221 231 HOMO = 0.105013283359 LUMO = 1.14118304486
|
/dports/science/qmcpack/qmcpack-3.11.0/tests/solids/diamondC_2x1x1-Gaussian_pp_MSD/twf_input/ |
H A D | Carbon2x1x1-tw0.out | 179 HOMO = 0.627620716866 LUMO = 0.835046163461 202 HOMO = 0.357025408076 LUMO = 1.01165781799 225 HOMO = 0.33978379854 LUMO = 1.01329717515 248 HOMO = 0.342334970729 LUMO = 1.01422856985 271 HOMO = 0.341640438371 LUMO = 1.01418438006 294 HOMO = 0.34191924956 LUMO = 1.01409850753 317 HOMO = 0.341860871187 LUMO = 1.01412446766 340 HOMO = 0.341863715382 LUMO = 1.0141179175
|