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Searched refs:GRADIENT (Results 1 – 25 of 726) sorted by relevance

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/dports/biology/molden/molden5.8/test/
H A Dgamess_us.irc11 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 …]
H A Dampac.arc23 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 …]
H A Dgamess_us.h2o_631g_opt.out421 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 …]
H A Dgamess_us_uhf_opt885 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 …]
/dports/science/plumed/plumed2-2.7.2/regtest/crystallization/rt-grad/
H A Dplumed.dat4 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
/dports/science/eccodes/eccodes-2.23.0-Source/definitions/bufr/tables/0/local/19-1/98/0/codetables/
H A D40203.table7 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
H A D2231.table6 5 5 LOW PIXEL MAX GRADIENT
7 6 6 HIGHER PIXEL MAX GRADIENT
13 12 12 CUMULATIVE CONTRIBUTION FUNCTION - HEIGHT OF" MAXIMUM GRADIENT
/dports/science/eccodes/eccodes-2.23.0-Source/definitions/bufr/tables/0/local/1/98/0/codetables/
H A D40203.table7 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
H A D2231.table6 5 5 LOW PIXEL MAX GRADIENT
7 6 6 HIGHER PIXEL MAX GRADIENT
13 12 12 CUMULATIVE CONTRIBUTION FUNCTION - HEIGHT OF" MAXIMUM GRADIENT
/dports/science/py-MDAnalysisTests/MDAnalysisTests-0.19.2/MDAnalysisTests/data/gms/
H A Dsymopt.gms550 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 …]
/dports/devel/py-cclib/cclib-1.7.1/data/MOPAC/basicMOPAC2016/
H A Ddvb_gopt.out115 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
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/test_cc/
H A Dcc_grad_ccpt_hf19 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"
/dports/science/eccodes/eccodes-2.23.0-Source/definitions/bufr/tables/0/wmo/14/codetables/
H A D2163.table6 5 5 LOW PIXEL MAX GRADIENT
7 6 6 HIGHER PIXEL MAX GRADIENT
13 12 12 CUMULATIVE CONTRIBUTION FUNCTION - HEIGHT OF" MAXIMUM GRADIENT
/dports/science/eccodes/eccodes-2.23.0-Source/definitions/bufr/tables/0/local/101/98/0/codetables/
H A D2231.table6 5 5 LOW PIXEL MAX GRADIENT
7 6 6 HIGHER PIXEL MAX GRADIENT
13 12 12 CUMULATIVE CONTRIBUTION FUNCTION - HEIGHT OF" MAXIMUM GRADIENT
/dports/science/eccodes/eccodes-2.23.0-Source/definitions/bufr/tables/0/wmo/12/codetables/
H A D2163.table6 5 5 LOW PIXEL MAX GRADIENT
7 6 6 HIGHER PIXEL MAX GRADIENT
13 12 12 CUMULATIVE CONTRIBUTION FUNCTION - HEIGHT OF" MAXIMUM GRADIENT
/dports/science/eccodes/eccodes-2.23.0-Source/definitions/bufr/tables/0/wmo/13/codetables/
H A D2163.table6 5 5 LOW PIXEL MAX GRADIENT
7 6 6 HIGHER PIXEL MAX GRADIENT
13 12 12 CUMULATIVE CONTRIBUTION FUNCTION - HEIGHT OF" MAXIMUM GRADIENT
/dports/science/eccodes/eccodes-2.23.0-Source/definitions/bufr/tables/0/wmo/10/codetables/
H A D2163.table6 5 5 LOW PIXEL MAX GRADIENT
7 6 6 HIGHER PIXEL MAX GRADIENT
13 12 12 CUMULATIVE CONTRIBUTION FUNCTION - HEIGHT OF" MAXIMUM GRADIENT
/dports/science/eccodes/eccodes-2.23.0-Source/definitions/bufr/tables/0/wmo/11/codetables/
H A D2163.table6 5 5 LOW PIXEL MAX GRADIENT
7 6 6 HIGHER PIXEL MAX GRADIENT
13 12 12 CUMULATIVE CONTRIBUTION FUNCTION - HEIGHT OF" MAXIMUM GRADIENT
/dports/science/eccodes/eccodes-2.23.0-Source/definitions/bufr/tables/0/wmo/8/codetables/
H A D2163.table6 5 5 LOW PIXEL MAX GRADIENT
7 6 6 HIGHER PIXEL MAX GRADIENT
13 12 12 CUMULATIVE CONTRIBUTION FUNCTION - HEIGHT OF" MAXIMUM GRADIENT
/dports/science/eccodes/eccodes-2.23.0-Source/definitions/bufr/tables/0/wmo/9/codetables/
H A D2163.table6 5 5 LOW PIXEL MAX GRADIENT
7 6 6 HIGHER PIXEL MAX GRADIENT
13 12 12 CUMULATIVE CONTRIBUTION FUNCTION - HEIGHT OF" MAXIMUM GRADIENT
/dports/science/eccodes/eccodes-2.23.0-Source/definitions/bufr/tables/0/wmo/7/codetables/
H A D2163.table6 5 5 LOW PIXEL MAX GRADIENT
7 6 6 HIGHER PIXEL MAX GRADIENT
13 12 12 CUMULATIVE CONTRIBUTION FUNCTION - HEIGHT OF" MAXIMUM GRADIENT
/dports/science/eccodes/eccodes-2.23.0-Source/definitions/bufr/tables/0/wmo/6/codetables/
H A D2163.table6 5 5 LOW PIXEL MAX GRADIENT
7 6 6 HIGHER PIXEL MAX GRADIENT
13 12 12 CUMULATIVE CONTRIBUTION FUNCTION - HEIGHT OF MAXIMUM GRADIENT
/dports/science/eccodes/eccodes-2.23.0-Source/definitions/bufr/tables/0/wmo/28/codetables/
H A D2163.table6 5 5 LOW PIXEL MAX GRADIENT
7 6 6 HIGHER PIXEL MAX GRADIENT
13 12 12 CUMULATIVE CONTRIBUTION FUNCTION - HEIGHT OF MAXIMUM GRADIENT
/dports/science/eccodes/eccodes-2.23.0-Source/definitions/bufr/tables/0/wmo/29/codetables/
H A D2163.table6 5 5 LOW PIXEL MAX GRADIENT
7 6 6 HIGHER PIXEL MAX GRADIENT
13 12 12 CUMULATIVE CONTRIBUTION FUNCTION - HEIGHT OF MAXIMUM GRADIENT
/dports/science/eccodes/eccodes-2.23.0-Source/definitions/bufr/tables/0/wmo/32/codetables/
H A D2163.table6 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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