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/dports/science/qmcpack/qmcpack-3.11.0/tests/molecules/O_ae_pyscf_UHF/pyscf/
H A DO.out104 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 Dtest_h_2x2x1.out149 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 Dtest_h_3x3x1.out146 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 DLiH.pyscf.out110 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 DLiH.pyscf.out110 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 Dspinrhodirect.F9041 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 Dscf.out140 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 Dscf.uhf.out140 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 Dscf.rhf.out131 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 DTEST_TYPES31 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 DTEST_TYPES31 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 Dc2_gamma.out124 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 Dscf.out93 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 Dcullpdb_pc25_res3.0_R0.3_d150729_chains9361.fasta.15316103 >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 Dsupercell-001.out720 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 Dsupercell-001.out720 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 Ddftb_in.hsd34 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 DCarbon2x1x1-tw1.out163 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 DAl.out258 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 Dopt_beh2scf631gsd2hopt.out59 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 Dh2ofrq_scfsto3gc1optfrq.out99 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 Dh2ofrq_scfsto3gc2voptfrq.out99 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 DBulkDefects.dox257 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 DCarbon1x1x1-tw1.out159 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 DCarbon2x1x1-tw0.out179 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

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