/dports/biology/molden/molden5.8/test/ |
H A D | gamess_us.irc | 11 MASS-WEIGHTED GRADIENT - ORIG.NORM= 1.613326E-03 (HARTREE/BOHR-SQRT(AMU)) 29 MASS-WEIGHTED GRADIENT - ORIG.NORM= 3.218426E-03 (HARTREE/BOHR-SQRT(AMU)) 47 MASS-WEIGHTED GRADIENT - ORIG.NORM= 4.813402E-03 (HARTREE/BOHR-SQRT(AMU)) 65 MASS-WEIGHTED GRADIENT - ORIG.NORM= 6.392263E-03 (HARTREE/BOHR-SQRT(AMU)) 83 MASS-WEIGHTED GRADIENT - ORIG.NORM= 7.949842E-03 (HARTREE/BOHR-SQRT(AMU)) 101 MASS-WEIGHTED GRADIENT - ORIG.NORM= 9.477239E-03 (HARTREE/BOHR-SQRT(AMU)) 119 MASS-WEIGHTED GRADIENT - ORIG.NORM= 1.096700E-02 (HARTREE/BOHR-SQRT(AMU)) 137 MASS-WEIGHTED GRADIENT - ORIG.NORM= 1.241814E-02 (HARTREE/BOHR-SQRT(AMU)) 155 MASS-WEIGHTED GRADIENT - ORIG.NORM= 1.384615E-02 (HARTREE/BOHR-SQRT(AMU)) 173 MASS-WEIGHTED GRADIENT - ORIG.NORM= 1.529733E-02 (HARTREE/BOHR-SQRT(AMU)) [all …]
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H A D | ampac.arc | 23 GRADIENT NORM = 0.000000 113 GRADIENT NORM = 0.000000 203 GRADIENT NORM = 0.000000 293 GRADIENT NORM = 0.000000 383 GRADIENT NORM = 0.000000 473 GRADIENT NORM = 0.000000 563 GRADIENT NORM = 0.000000 653 GRADIENT NORM = 0.000000 743 GRADIENT NORM = 0.000000 833 GRADIENT NORM = 0.000000 [all …]
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H A D | gamess_us.h2o_631g_opt.out | 421 BEGINNING ONE ELECTRON GRADIENT... 422 ..... END OF 1-ELECTRON GRADIENT ...... 427 GRADIENT OF THE ENERGY 453 MAXIMUM GRADIENT = 0.0997029 RMS GRADIENT = 0.0562424 518 ..... END OF 1-ELECTRON GRADIENT ...... 540 MAXIMUM GRADIENT = 0.0154754 RMS GRADIENT = 0.0074593 624 MAXIMUM GRADIENT = 0.0062523 RMS GRADIENT = 0.0032488 708 MAXIMUM GRADIENT = 0.0004157 RMS GRADIENT = 0.0002095 790 MAXIMUM GRADIENT = 0.0000317 RMS GRADIENT = 0.0000144 870 MAXIMUM GRADIENT = 0.0000129 RMS GRADIENT = 0.0000072 [all …]
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H A D | gamess_us_uhf_opt | 885 GRADIENT OF THE ENERGY 927 MAXIMUM GRADIENT = 0.1011921 RMS GRADIENT = 0.0380177 1065 MAXIMUM GRADIENT = 0.1798364 RMS GRADIENT = 0.0460965 1204 MAXIMUM GRADIENT = 0.0495784 RMS GRADIENT = 0.0150076 1340 MAXIMUM GRADIENT = 0.0817507 RMS GRADIENT = 0.0232094 1474 MAXIMUM GRADIENT = 0.0531719 RMS GRADIENT = 0.0148870 1614 MAXIMUM GRADIENT = 0.0323290 RMS GRADIENT = 0.0138491 1754 MAXIMUM GRADIENT = 0.0505159 RMS GRADIENT = 0.0161080 1892 MAXIMUM GRADIENT = 0.0470933 RMS GRADIENT = 0.0129619 2027 MAXIMUM GRADIENT = 0.0411308 RMS GRADIENT = 0.0101230 [all …]
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/dports/science/plumed/plumed2-2.7.2/regtest/crystallization/rt-grad/ |
H A D | plumed.dat | 4 GRADIENT ORIGIN=1 DATA=d1 DIR=x NBINS=4 SIGMA=1.0 LABEL=s1 5 #GRADIENT ORIGIN=1 DATA=d1 DIR=x NBINS=4 SIGMA=1.0 NUMERICAL_DERIVATIVES LABEL=s1num 9 GRADIENT ORIGIN=1 DATA=d2 DIR=x NBINS=4 SIGMA=1.0 LABEL=s2 10 #GRADIENT ORIGIN=1 DATA=d2n DIR=x NBINS=4 SIGMA=1.0 NUMERICAL_DERIVATIVES LABEL=s2num 14 # GRADIENT ORIGIN=1 DATA=d3 DIR=x NBINS=4 SIGMA=1.0 LABEL=s3 15 #GRADIENT ORIGIN=1 DATA=d3n DIR=x NBINS=4 SIGMA=1.0 NUMERICAL_DERIVATIVES LABEL=s3num
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/dports/science/eccodes/eccodes-2.23.0-Source/definitions/bufr/tables/0/local/19-1/98/0/codetables/ |
H A D | 40203.table | 7 7 7 WARM LOAD PRESENCE OF TERMAL GRADIENT IN SCAN FOR 6.8 GHz CHANNEL 8 8 8 WARM LOAD PRESENCE OF TERMAL GRADIENT IN SCAN FOR 10.7 GHz CHANNEL 9 9 9 WARM LOAD PRESENCE OF TERMAL GRADIENT IN SCAN FOR 18.7 GHz CHANNEL 10 10 10 WARM LOAD PRESENCE OF TERMAL GRADIENT IN SCAN FOR 23.8 GHz CHANNEL 11 11 11 WARM LOAD PRESENCE OF TERMAL GRADIENT IN SCAN FOR 37.0 GHz CHANNEL
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H A D | 2231.table | 6 5 5 LOW PIXEL MAX GRADIENT 7 6 6 HIGHER PIXEL MAX GRADIENT 13 12 12 CUMULATIVE CONTRIBUTION FUNCTION - HEIGHT OF" MAXIMUM GRADIENT
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/dports/science/eccodes/eccodes-2.23.0-Source/definitions/bufr/tables/0/local/1/98/0/codetables/ |
H A D | 40203.table | 7 7 7 WARM LOAD PRESENCE OF TERMAL GRADIENT IN SCAN FOR 6.8 GHz CHANNEL 8 8 8 WARM LOAD PRESENCE OF TERMAL GRADIENT IN SCAN FOR 10.7 GHz CHANNEL 9 9 9 WARM LOAD PRESENCE OF TERMAL GRADIENT IN SCAN FOR 18.7 GHz CHANNEL 10 10 10 WARM LOAD PRESENCE OF TERMAL GRADIENT IN SCAN FOR 23.8 GHz CHANNEL 11 11 11 WARM LOAD PRESENCE OF TERMAL GRADIENT IN SCAN FOR 37.0 GHz CHANNEL
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H A D | 2231.table | 6 5 5 LOW PIXEL MAX GRADIENT 7 6 6 HIGHER PIXEL MAX GRADIENT 13 12 12 CUMULATIVE CONTRIBUTION FUNCTION - HEIGHT OF" MAXIMUM GRADIENT
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/dports/science/py-MDAnalysisTests/MDAnalysisTests-0.19.2/MDAnalysisTests/data/gms/ |
H A D | symopt.gms | 550 BEGINNING ONE ELECTRON GRADIENT... 551 ..... END OF 1-ELECTRON GRADIENT ...... 558 GRADIENT OF THE ENERGY 596 MAXIMUM GRADIENT = 0.3986830 RMS GRADIENT = 0.1506891 727 MAXIMUM GRADIENT = 0.1673731 RMS GRADIENT = 0.0632836 858 MAXIMUM GRADIENT = 0.1817521 RMS GRADIENT = 0.0686999 989 MAXIMUM GRADIENT = 0.0254830 RMS GRADIENT = 0.0096370 1120 MAXIMUM GRADIENT = 0.0032332 RMS GRADIENT = 0.0012356 1251 MAXIMUM GRADIENT = 0.0002372 RMS GRADIENT = 0.0001348 1381 MAXIMUM GRADIENT = 0.0000772 RMS GRADIENT = 0.0000477 [all …]
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/dports/devel/py-cclib/cclib-1.7.1/data/MOPAC/basicMOPAC2016/ |
H A D | dvb_gopt.out | 115 TEST ON GRADIENT SATISFIED 116 HOWEVER, A COMPONENT OF GRADIENT IS LARGER THAN 0.20 119 TEST ON GRADIENT SATISFIED 120 HOWEVER, A COMPONENT OF GRADIENT IS LARGER THAN 0.20 123 TEST ON GRADIENT SATISFIED 124 HOWEVER, A COMPONENT OF GRADIENT IS LARGER THAN 0.20 127 TEST ON GRADIENT SATISFIED 128 HOWEVER, A COMPONENT OF GRADIENT IS LARGER THAN 0.20 131 TEST ON GRADIENT SATISFIED 161 GRADIENT NORM = 0.21545
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/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/test_cc/ |
H A D | cc_grad_ccpt_hf | 19 GRADIENT calculations 99 ERROR[2]="NUCLEAR REPULSION GRADIENT NOT CORRECT" 105 ERROR[3]="CCSD(T) ONE-ELECTRON INTEGRAL GRADIENT NOT CORRECT" 111 ERROR[4]="CCSD(T) TWO-ELECTRON INTEGRAL GRADIENT NOT CORRECT" 117 ERROR[5]="CCSD(T) REORTHONORMALIZATION GRADIENT NOT CORRECT" 123 ERROR[6]="CCSD(T) MOLECULAR GRADIENT NOT CORRECT"
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/dports/science/eccodes/eccodes-2.23.0-Source/definitions/bufr/tables/0/wmo/14/codetables/ |
H A D | 2163.table | 6 5 5 LOW PIXEL MAX GRADIENT 7 6 6 HIGHER PIXEL MAX GRADIENT 13 12 12 CUMULATIVE CONTRIBUTION FUNCTION - HEIGHT OF" MAXIMUM GRADIENT
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/dports/science/eccodes/eccodes-2.23.0-Source/definitions/bufr/tables/0/local/101/98/0/codetables/ |
H A D | 2231.table | 6 5 5 LOW PIXEL MAX GRADIENT 7 6 6 HIGHER PIXEL MAX GRADIENT 13 12 12 CUMULATIVE CONTRIBUTION FUNCTION - HEIGHT OF" MAXIMUM GRADIENT
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/dports/science/eccodes/eccodes-2.23.0-Source/definitions/bufr/tables/0/wmo/12/codetables/ |
H A D | 2163.table | 6 5 5 LOW PIXEL MAX GRADIENT 7 6 6 HIGHER PIXEL MAX GRADIENT 13 12 12 CUMULATIVE CONTRIBUTION FUNCTION - HEIGHT OF" MAXIMUM GRADIENT
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/dports/science/eccodes/eccodes-2.23.0-Source/definitions/bufr/tables/0/wmo/13/codetables/ |
H A D | 2163.table | 6 5 5 LOW PIXEL MAX GRADIENT 7 6 6 HIGHER PIXEL MAX GRADIENT 13 12 12 CUMULATIVE CONTRIBUTION FUNCTION - HEIGHT OF" MAXIMUM GRADIENT
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/dports/science/eccodes/eccodes-2.23.0-Source/definitions/bufr/tables/0/wmo/10/codetables/ |
H A D | 2163.table | 6 5 5 LOW PIXEL MAX GRADIENT 7 6 6 HIGHER PIXEL MAX GRADIENT 13 12 12 CUMULATIVE CONTRIBUTION FUNCTION - HEIGHT OF" MAXIMUM GRADIENT
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/dports/science/eccodes/eccodes-2.23.0-Source/definitions/bufr/tables/0/wmo/11/codetables/ |
H A D | 2163.table | 6 5 5 LOW PIXEL MAX GRADIENT 7 6 6 HIGHER PIXEL MAX GRADIENT 13 12 12 CUMULATIVE CONTRIBUTION FUNCTION - HEIGHT OF" MAXIMUM GRADIENT
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/dports/science/eccodes/eccodes-2.23.0-Source/definitions/bufr/tables/0/wmo/8/codetables/ |
H A D | 2163.table | 6 5 5 LOW PIXEL MAX GRADIENT 7 6 6 HIGHER PIXEL MAX GRADIENT 13 12 12 CUMULATIVE CONTRIBUTION FUNCTION - HEIGHT OF" MAXIMUM GRADIENT
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/dports/science/eccodes/eccodes-2.23.0-Source/definitions/bufr/tables/0/wmo/9/codetables/ |
H A D | 2163.table | 6 5 5 LOW PIXEL MAX GRADIENT 7 6 6 HIGHER PIXEL MAX GRADIENT 13 12 12 CUMULATIVE CONTRIBUTION FUNCTION - HEIGHT OF" MAXIMUM GRADIENT
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/dports/science/eccodes/eccodes-2.23.0-Source/definitions/bufr/tables/0/wmo/7/codetables/ |
H A D | 2163.table | 6 5 5 LOW PIXEL MAX GRADIENT 7 6 6 HIGHER PIXEL MAX GRADIENT 13 12 12 CUMULATIVE CONTRIBUTION FUNCTION - HEIGHT OF" MAXIMUM GRADIENT
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/dports/science/eccodes/eccodes-2.23.0-Source/definitions/bufr/tables/0/wmo/6/codetables/ |
H A D | 2163.table | 6 5 5 LOW PIXEL MAX GRADIENT 7 6 6 HIGHER PIXEL MAX GRADIENT 13 12 12 CUMULATIVE CONTRIBUTION FUNCTION - HEIGHT OF MAXIMUM GRADIENT
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/dports/science/eccodes/eccodes-2.23.0-Source/definitions/bufr/tables/0/wmo/28/codetables/ |
H A D | 2163.table | 6 5 5 LOW PIXEL MAX GRADIENT 7 6 6 HIGHER PIXEL MAX GRADIENT 13 12 12 CUMULATIVE CONTRIBUTION FUNCTION - HEIGHT OF MAXIMUM GRADIENT
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/dports/science/eccodes/eccodes-2.23.0-Source/definitions/bufr/tables/0/wmo/29/codetables/ |
H A D | 2163.table | 6 5 5 LOW PIXEL MAX GRADIENT 7 6 6 HIGHER PIXEL MAX GRADIENT 13 12 12 CUMULATIVE CONTRIBUTION FUNCTION - HEIGHT OF MAXIMUM GRADIENT
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/dports/science/eccodes/eccodes-2.23.0-Source/definitions/bufr/tables/0/wmo/32/codetables/ |
H A D | 2163.table | 6 5 5 LOW PIXEL MAX GRADIENT 7 6 6 HIGHER PIXEL MAX GRADIENT 13 12 12 CUMULATIVE CONTRIBUTION FUNCTION - HEIGHT OF MAXIMUM GRADIENT
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