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Add regression test covering the WS compression
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vanderhe committed Jul 17, 2024
1 parent 60c892b commit 2f14d28
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92 changes: 92 additions & 0 deletions test/prog/sktable/LDA-PW91/Non-Relativistic/WS/_C-C.skf

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1 change: 1 addition & 0 deletions test/prog/sktable/LDA-PW91/Non-Relativistic/WS/config
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C C
74 changes: 74 additions & 0 deletions test/prog/sktable/LDA-PW91/Non-Relativistic/WS/skdef.hsd
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SkdefVersion = 1

Globals {
Superposition = density
XCFunctional = lda {}
}

AtomParameters {

C {
AtomConfig {
AtomicNumber = 6
Mass = 12.01
Occupations {
1S = 1.0 1.0
2S = 1.0 1.0
2P = 2.0 0.0
}
ValenceShells = 2s 2p
Relativistics = None
}
DftbAtom {
ShellResolved = No
DensityCompression = WoodsSaxonCompression { W = 10.0; a = 2.0; r0 = 7.0 }
WaveCompressions = SingleAtomCompressions {
S = WoodsSaxonCompression { W = 10.0; a = 2.0; r0 = 2.7 }
P = WoodsSaxonCompression { W = 10.0; a = 2.0; r0 = 2.7 }
}
}
}

}


OnecenterParameters {

$StandardDeltaFilling {
DeltaFilling = 0.01
}

C {
$StandardDeltaFilling
Calculator = SlaterAtom {
MaxScfIterations = 120
ScfTolerance = 1.0e-10
Exponents {
S = 0.5 1.14 2.62 6.0
P = 0.5 1.14 2.62 6.0
}
MaxPowers {
S = 3
P = 3
}
}
}

}

TwoCenterParameters {

$EqGrid = EquidistantGrid {
GridStart = 0.6
GridSeparation = 0.02
Tolerance = 5e-5
MaxDistance = -1.4
}

$SkTwocnt_300_150 = Sktwocnt {
IntegrationPoints = 300 150
}

C-C { Grid = $EqGrid; Calculator = $SkTwocnt_300_150 }

}
3 changes: 2 additions & 1 deletion test/prog/sktable/tests
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#:include 'common.fypp'

LDA-PW91/Non-Relativistic
LDA-PW91/Non-Relativistic/Power
LDA-PW91/Non-Relativistic/WS
GGA-PBE96/Non-Relativistic
HYB-PBE0/Non-Relativistic
HYB-B3LYP/Non-Relativistic
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