From e59cb3e52f6f142ef5b582d0b830abd92e992a2d Mon Sep 17 00:00:00 2001 From: Tammo van der Heide Date: Fri, 22 Nov 2024 10:46:15 +0100 Subject: [PATCH] Reduce the number of dimer distances in the tests --- .../CAMY-B3LYP/Non-Relativistic/_C-C.skf | 67 +------------ .../CAMY-B3LYP/Non-Relativistic/_C-N.skf | 65 +------------ .../CAMY-B3LYP/Non-Relativistic/_N-C.skf | 65 +------------ .../CAMY-B3LYP/Non-Relativistic/_N-N.skf | 67 +------------ .../CAMY-B3LYP/Non-Relativistic/skdef.hsd | 6 +- .../CAMY-PBEh/Non-Relativistic/_N-N.skf | 72 +------------- .../CAMY-PBEh/Non-Relativistic/_N-O.skf | 70 +------------- .../CAMY-PBEh/Non-Relativistic/_O-N.skf | 70 +------------- .../CAMY-PBEh/Non-Relativistic/_O-O.skf | 72 +------------- .../CAMY-PBEh/Non-Relativistic/skdef.hsd | 6 +- .../GGA-PBE96/Non-Relativistic/_N-N.skf | 77 +-------------- .../GGA-PBE96/Non-Relativistic/_N-O.skf | 75 +-------------- .../GGA-PBE96/Non-Relativistic/_O-N.skf | 75 +-------------- .../GGA-PBE96/Non-Relativistic/_O-O.skf | 77 +-------------- .../GGA-PBE96/Non-Relativistic/skdef.hsd | 6 +- .../HYB-B3LYP/Non-Relativistic/_C-C.skf | 82 +--------------- .../HYB-B3LYP/Non-Relativistic/_C-N.skf | 80 +--------------- .../HYB-B3LYP/Non-Relativistic/_N-C.skf | 80 +--------------- .../HYB-B3LYP/Non-Relativistic/_N-N.skf | 82 +--------------- .../HYB-B3LYP/Non-Relativistic/skdef.hsd | 6 +- .../HYB-PBE0/Non-Relativistic/_C-C.skf | 79 +--------------- .../HYB-PBE0/Non-Relativistic/_C-N.skf | 77 +-------------- .../HYB-PBE0/Non-Relativistic/_N-C.skf | 77 +-------------- .../HYB-PBE0/Non-Relativistic/_N-N.skf | 79 +--------------- .../HYB-PBE0/Non-Relativistic/skdef.hsd | 6 +- .../sktable/LCY-BNL/Non-Relativistic/_N-N.skf | 92 +----------------- .../sktable/LCY-BNL/Non-Relativistic/_N-O.skf | 90 +----------------- .../sktable/LCY-BNL/Non-Relativistic/_O-N.skf | 90 +----------------- .../sktable/LCY-BNL/Non-Relativistic/_O-O.skf | 92 +----------------- .../LCY-BNL/Non-Relativistic/skdef.hsd | 6 +- .../LCY-PBE96/Non-Relativistic/_N-N.skf | 87 +---------------- .../LCY-PBE96/Non-Relativistic/_N-O.skf | 85 +---------------- .../LCY-PBE96/Non-Relativistic/_O-N.skf | 85 +---------------- .../LCY-PBE96/Non-Relativistic/_O-O.skf | 87 +---------------- .../LCY-PBE96/Non-Relativistic/skdef.hsd | 6 +- .../LDA-PW91/Non-Relativistic/Power/_C-C.skf | 74 +-------------- .../LDA-PW91/Non-Relativistic/Power/_C-O.skf | 72 +------------- .../LDA-PW91/Non-Relativistic/Power/_O-C.skf | 72 +------------- .../LDA-PW91/Non-Relativistic/Power/_O-O.skf | 74 +-------------- .../LDA-PW91/Non-Relativistic/Power/skdef.hsd | 4 +- .../LDA-PW91/Non-Relativistic/WS/_C-C.skf | 94 +------------------ .../LDA-PW91/Non-Relativistic/WS/skdef.hsd | 4 +- 42 files changed, 174 insertions(+), 2458 deletions(-) diff --git a/test/prog/sktable/CAMY-B3LYP/Non-Relativistic/_C-C.skf b/test/prog/sktable/CAMY-B3LYP/Non-Relativistic/_C-C.skf index 49e23489..2c20a8be 100644 --- a/test/prog/sktable/CAMY-B3LYP/Non-Relativistic/_C-C.skf +++ b/test/prog/sktable/CAMY-B3LYP/Non-Relativistic/_C-C.skf @@ -1,5 +1,5 @@ -0.020000 69 - 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-This SPLINE is just a DUMMY-SPLINE!!!!!!!!!!!!!!! - + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 2.484626427184E-02 -3.271272728806E-03 0.000000000000E+00 1.597617652208E-02 -8.761022306392E-03 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -1.030977656499E-02 1.046218713369E-03 0.000000000000E+00 -5.079453461839E-03 2.426595243624E-03 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 1.861567641182E-02 -2.314534166962E-03 0.000000000000E+00 1.152297409623E-02 -6.126118314324E-03 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -7.058750866357E-03 6.754389769486E-04 0.000000000000E+00 -3.396845461403E-03 1.615514521894E-03 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 1.383398220338E-02 -1.631670778041E-03 0.000000000000E+00 8.268434348330E-03 -4.269710973821E-03 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -4.751687266439E-03 4.342206732131E-04 0.000000000000E+00 -2.256547495168E-03 1.077732427981E-03 RangeSep CAM 0.330000 0.250000 0.750000 diff --git a/test/prog/sktable/CAMY-PBEh/Non-Relativistic/skdef.hsd b/test/prog/sktable/CAMY-PBEh/Non-Relativistic/skdef.hsd index 96c30f39..6a5009c9 100644 --- a/test/prog/sktable/CAMY-PBEh/Non-Relativistic/skdef.hsd +++ b/test/prog/sktable/CAMY-PBEh/Non-Relativistic/skdef.hsd @@ -103,10 +103,10 @@ OnecenterParameters { TwoCenterParameters { $EqGrid = EquidistantGrid { - GridStart = 0.6 - GridSeparation = 0.02 + GridStart = 5.0 + GridSeparation = 0.2 Tolerance = 5e-5 - MaxDistance = -1.4 + MaxDistance = -5.5 } $SkTwocnt_300_150 = Sktwocnt { diff --git a/test/prog/sktable/GGA-PBE96/Non-Relativistic/_N-N.skf b/test/prog/sktable/GGA-PBE96/Non-Relativistic/_N-N.skf index 03e6e957..77ec9246 100644 --- a/test/prog/sktable/GGA-PBE96/Non-Relativistic/_N-N.skf +++ b/test/prog/sktable/GGA-PBE96/Non-Relativistic/_N-N.skf @@ -1,5 +1,5 @@ -0.020000 69 - 0.000000000000E+00 -2.606903244064E-01 -6.400000000000E-01 -1.273233142848E-02 0.000000000000E+00 4.308373884950E-01 4.308373884950E-01 0.000000000000E+00 3.000000000000E+00 2.000000000000E+00 +0.200000 22 + 0.000000000000E+00 -2.606903243991E-01 -6.400000000000E-01 -1.273233142894E-02 0.000000000000E+00 4.308373885638E-01 4.308373885638E-01 0.000000000000E+00 3.000000000000E+00 2.000000000000E+00 1.400700000000E+01 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 @@ -20,73 +20,6 @@ 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 - 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-This SPLINE is just a DUMMY-SPLINE!!!!!!!!!!!!!!! - + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 2.398534554916E-01 -7.422262637971E-02 0.000000000000E+00 2.475351290484E-01 -2.140419370030E-01 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -2.152088904773E-01 6.154360459691E-02 0.000000000000E+00 -1.756356470075E-01 1.248197230168E-01 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 2.010969347871E-01 -5.580074594826E-02 0.000000000000E+00 1.987851838413E-01 -1.655244073453E-01 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -1.812238646371E-01 4.531820634133E-02 0.000000000000E+00 -1.399129083938E-01 9.493842597522E-02 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 1.668348208848E-01 -4.170162975821E-02 0.000000000000E+00 1.578712051191E-01 -1.265853940311E-01 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -1.497058014860E-01 3.293389905912E-02 0.000000000000E+00 -1.095037371491E-01 7.096486230961E-02 GlobalHybrid HF 0.200000 diff --git a/test/prog/sktable/HYB-B3LYP/Non-Relativistic/skdef.hsd b/test/prog/sktable/HYB-B3LYP/Non-Relativistic/skdef.hsd index 0c02cba0..88d4b37d 100644 --- a/test/prog/sktable/HYB-B3LYP/Non-Relativistic/skdef.hsd +++ b/test/prog/sktable/HYB-B3LYP/Non-Relativistic/skdef.hsd @@ -95,10 +95,10 @@ OnecenterParameters { TwoCenterParameters { $EqGrid = EquidistantGrid { - GridStart = 0.6 - GridSeparation = 0.02 + GridStart = 3.0 + GridSeparation = 0.2 Tolerance = 5e-5 - MaxDistance = -1.4 + MaxDistance = -3.5 } $SkTwocnt_300_150 = Sktwocnt { diff --git a/test/prog/sktable/HYB-PBE0/Non-Relativistic/_C-C.skf b/test/prog/sktable/HYB-PBE0/Non-Relativistic/_C-C.skf index f69c1dd9..74e0c69f 100644 --- a/test/prog/sktable/HYB-PBE0/Non-Relativistic/_C-C.skf +++ b/test/prog/sktable/HYB-PBE0/Non-Relativistic/_C-C.skf @@ -1,5 +1,5 @@ -0.020000 69 - 0.000000000000E+00 -1.813114916604E-01 -6.127543641857E-01 -9.570533223604E-02 0.000000000000E+00 3.516710536763E-01 3.516710536763E-01 0.000000000000E+00 2.000000000000E+00 2.000000000000E+00 +0.200000 20 + 0.000000000000E+00 -1.813114916163E-01 -6.127543641262E-01 -9.570533223583E-02 0.000000000000E+00 3.516710512437E-01 3.516710512437E-01 0.000000000000E+00 2.000000000000E+00 2.000000000000E+00 1.201000000000E+01 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 @@ -18,77 +18,8 @@ 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 - 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-This SPLINE is just a DUMMY-SPLINE!!!!!!!!!!!!!!! - + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 1.484665909590E-01 -3.397110940153E-02 0.000000000000E+00 1.366608109025E-01 -1.055516608917E-01 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -1.227547013722E-01 2.375771620947E-02 0.000000000000E+00 -8.395558850122E-02 5.078817991652E-02 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 1.209103581738E-01 -2.510220854089E-02 0.000000000000E+00 1.062285028097E-01 -7.886320157188E-02 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -9.786072787960E-02 1.671819390588E-02 0.000000000000E+00 -6.322003113303E-02 3.638309998039E-02 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 9.742748840751E-02 -1.839742419209E-02 0.000000000000E+00 8.162721617047E-02 -5.823775769877E-02 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -7.669650026162E-02 1.153359045484E-02 0.000000000000E+00 -4.664177240158E-02 2.548739158560E-02 GlobalHybrid HF 0.350000 diff --git a/test/prog/sktable/HYB-PBE0/Non-Relativistic/skdef.hsd b/test/prog/sktable/HYB-PBE0/Non-Relativistic/skdef.hsd index 50decfa5..60370439 100644 --- a/test/prog/sktable/HYB-PBE0/Non-Relativistic/skdef.hsd +++ b/test/prog/sktable/HYB-PBE0/Non-Relativistic/skdef.hsd @@ -95,10 +95,10 @@ OnecenterParameters { TwoCenterParameters { $EqGrid = EquidistantGrid { - GridStart = 0.6 - GridSeparation = 0.02 + GridStart = 3.6 + GridSeparation = 0.2 Tolerance = 5e-5 - MaxDistance = -1.4 + MaxDistance = -4.1 } $SkTwocnt_300_150 = Sktwocnt { diff --git a/test/prog/sktable/LCY-BNL/Non-Relativistic/_N-N.skf b/test/prog/sktable/LCY-BNL/Non-Relativistic/_N-N.skf index ba91c1ff..249f8edd 100644 --- a/test/prog/sktable/LCY-BNL/Non-Relativistic/_N-N.skf +++ b/test/prog/sktable/LCY-BNL/Non-Relativistic/_N-N.skf @@ -1,94 +1,12 @@ -0.020000 69 - 0.000000000000E+00 -2.669685730009E-01 -6.400000000000E-01 -3.175220535120E-02 0.000000000000E+00 4.223164023475E-01 4.223164023475E-01 0.000000000000E+00 3.000000000000E+00 2.000000000000E+00 +0.200000 7 + 0.000000000000E+00 -2.669685730154E-01 -6.400000000000E-01 -3.175220534932E-02 0.000000000000E+00 4.223164018340E-01 4.223164018340E-01 0.000000000000E+00 3.000000000000E+00 2.000000000000E+00 1.400700000000E+01 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 - 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-This SPLINE is just a DUMMY-SPLINE!!!!!!!!!!!!!!! - + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 4.608700102057E-01 -1.204901156653E+00 0.000000000000E+00 1.010114335875E+00 -1.557594160408E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 7.078847854619E-02 6.031661602385E-01 0.000000000000E+00 -4.497174008342E-01 6.995420762030E-01 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 6.218630193176E-01 -9.124312071527E-01 0.000000000000E+00 1.072104683372E+00 -1.417305461017E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -9.072171243744E-02 5.003212199244E-01 0.000000000000E+00 -4.809573582154E-01 6.270764052892E-01 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 6.658874312672E-01 -6.895890756004E-01 0.000000000000E+00 1.030330196335E+00 -1.240800807878E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -2.052206233888E-01 4.071612550948E-01 0.000000000000E+00 -4.812870834180E-01 5.497107690982E-01 RangeSep LC 0.300000 diff --git a/test/prog/sktable/LCY-BNL/Non-Relativistic/skdef.hsd b/test/prog/sktable/LCY-BNL/Non-Relativistic/skdef.hsd index 7a1c533f..bae914f7 100644 --- a/test/prog/sktable/LCY-BNL/Non-Relativistic/skdef.hsd +++ b/test/prog/sktable/LCY-BNL/Non-Relativistic/skdef.hsd @@ -95,10 +95,10 @@ OnecenterParameters { TwoCenterParameters { $EqGrid = EquidistantGrid { - GridStart = 0.6 - GridSeparation = 0.02 + GridStart = 1.0 + GridSeparation = 0.2 Tolerance = 5e-5 - MaxDistance = -1.4 + MaxDistance = -1.5 } $SkTwocnt_300_150 = Sktwocnt { diff --git a/test/prog/sktable/LCY-PBE96/Non-Relativistic/_N-N.skf b/test/prog/sktable/LCY-PBE96/Non-Relativistic/_N-N.skf index 0b7fab32..9738f1db 100644 --- a/test/prog/sktable/LCY-PBE96/Non-Relativistic/_N-N.skf +++ b/test/prog/sktable/LCY-PBE96/Non-Relativistic/_N-N.skf @@ -1,5 +1,5 @@ -0.020000 69 - 0.000000000000E+00 -2.690322599836E-01 -6.400000000000E-01 -3.150532541543E-02 0.000000000000E+00 4.247672421193E-01 4.247672421193E-01 0.000000000000E+00 3.000000000000E+00 2.000000000000E+00 +0.200000 12 + 0.000000000000E+00 -2.690322600013E-01 -6.400000000000E-01 -3.150532541542E-02 0.000000000000E+00 4.247672389546E-01 4.247672389546E-01 0.000000000000E+00 3.000000000000E+00 2.000000000000E+00 1.400700000000E+01 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 @@ -10,85 +10,8 @@ 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 - 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-This SPLINE is just a DUMMY-SPLINE!!!!!!!!!!!!!!! - + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 5.323123398731E-01 -2.966682062976E-01 0.000000000000E+00 6.970599268866E-01 -7.050849562965E-01 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -3.185407550142E-01 1.983793374769E-01 0.000000000000E+00 -3.677247376174E-01 3.211124342861E-01 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 4.669893417883E-01 -2.242117361524E-01 0.000000000000E+00 5.823587214822E-01 -5.623398863672E-01 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -3.055376693897E-01 1.518558705137E-01 0.000000000000E+00 -3.150252649564E-01 2.580800005033E-01 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 4.033519512985E-01 -1.692420344184E-01 0.000000000000E+00 4.790722048650E-01 -4.424313954089E-01 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -2.797596338226E-01 1.147468033141E-01 0.000000000000E+00 -2.632425578109E-01 2.036711831447E-01 RangeSep LC 0.300000 diff --git a/test/prog/sktable/LCY-PBE96/Non-Relativistic/skdef.hsd b/test/prog/sktable/LCY-PBE96/Non-Relativistic/skdef.hsd index 84ce5ed5..f5febca9 100644 --- a/test/prog/sktable/LCY-PBE96/Non-Relativistic/skdef.hsd +++ b/test/prog/sktable/LCY-PBE96/Non-Relativistic/skdef.hsd @@ -95,10 +95,10 @@ OnecenterParameters { TwoCenterParameters { $EqGrid = EquidistantGrid { - GridStart = 0.6 - GridSeparation = 0.02 + GridStart = 2.0 + GridSeparation = 0.2 Tolerance = 5e-5 - MaxDistance = -1.4 + MaxDistance = -2.5 } $SkTwocnt_300_150 = Sktwocnt { diff --git a/test/prog/sktable/LDA-PW91/Non-Relativistic/Power/_C-C.skf b/test/prog/sktable/LDA-PW91/Non-Relativistic/Power/_C-C.skf index 07526047..44e82c35 100644 --- a/test/prog/sktable/LDA-PW91/Non-Relativistic/Power/_C-C.skf +++ b/test/prog/sktable/LDA-PW91/Non-Relativistic/Power/_C-C.skf @@ -1,72 +1,8 @@ -0.020000 69 - 0.000000000000E+00 -1.991451862259E-01 -5.008031449917E-01 -4.388315590133E-02 0.000000000000E+00 3.643020864178E-01 3.643020864178E-01 0.000000000000E+00 2.000000000000E+00 2.000000000000E+00 +0.200000 5 + 0.000000000000E+00 -1.991451862435E-01 -5.008031450094E-01 -4.388315590105E-02 0.000000000000E+00 3.643020862136E-01 3.643020862136E-01 0.000000000000E+00 2.000000000000E+00 2.000000000000E+00 1.201000000000E+01 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 - 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GridSeparation = 0.02 + GridSeparation = 0.2 Tolerance = 5e-5 - MaxDistance = -1.4 + MaxDistance = -1.1 } $SkTwocnt_300_150 = Sktwocnt { diff --git a/test/prog/sktable/LDA-PW91/Non-Relativistic/WS/_C-C.skf b/test/prog/sktable/LDA-PW91/Non-Relativistic/WS/_C-C.skf index 6b60e8cd..39f47553 100644 --- a/test/prog/sktable/LDA-PW91/Non-Relativistic/WS/_C-C.skf +++ b/test/prog/sktable/LDA-PW91/Non-Relativistic/WS/_C-C.skf @@ -1,92 +1,8 @@ -0.020000 69 - 0.000000000000E+00 -1.991451862433E-01 -5.008031450092E-01 -4.388315590227E-02 0.000000000000E+00 3.643020862183E-01 3.643020862183E-01 0.000000000000E+00 2.000000000000E+00 2.000000000000E+00 +0.200000 5 + 0.000000000000E+00 -1.991451862435E-01 -5.008031450094E-01 -4.388315590105E-02 0.000000000000E+00 3.643020862136E-01 3.643020862136E-01 0.000000000000E+00 2.000000000000E+00 2.000000000000E+00 1.201000000000E+01 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 - 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-This SPLINE is just a DUMMY-SPLINE!!!!!!!!!!!!!!! - + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -6.381760667055E-01 -1.457225383395E+00 0.000000000000E+00 -2.781529807942E-01 -8.318367778865E-01 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 5.572139974927E-01 8.404174953451E-01 0.000000000000E+00 -1.905803575392E-01 8.094163479158E-01 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -1.537440984801E-01 -1.189011116730E+00 0.000000000000E+00 1.555195749356E-02 -6.722564755729E-01 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 3.108001910897E-01 7.388809861471E-01 0.000000000000E+00 -2.776209159721E-01 7.355726030720E-01 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 1.843549760699E-01 -9.457063131554E-01 0.000000000000E+00 2.570440528035E-01 -6.381766220496E-01 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 7.707525212707E-02 6.294403083665E-01 0.000000000000E+00 -3.533033291784E-01 6.677607865201E-01 diff --git a/test/prog/sktable/LDA-PW91/Non-Relativistic/WS/skdef.hsd b/test/prog/sktable/LDA-PW91/Non-Relativistic/WS/skdef.hsd index 7505e52e..49fc5911 100644 --- a/test/prog/sktable/LDA-PW91/Non-Relativistic/WS/skdef.hsd +++ b/test/prog/sktable/LDA-PW91/Non-Relativistic/WS/skdef.hsd @@ -60,9 +60,9 @@ TwoCenterParameters { $EqGrid = EquidistantGrid { GridStart = 0.6 - GridSeparation = 0.02 + GridSeparation = 0.2 Tolerance = 5e-5 - MaxDistance = -1.4 + MaxDistance = -1.1 } $SkTwocnt_300_150 = Sktwocnt {