From 569a6686c33b5868170c7ec2d8b0c5d044ed8bbb Mon Sep 17 00:00:00 2001 From: Carlo Camilloni Date: Wed, 29 Nov 2023 16:23:50 +0100 Subject: [PATCH] Revert "reduced precision of ves regtests" This reverts commit 272ff40f56a96d43906d9413dc696e71129c9ae7. --- .../rt-bf-combined/bf.derivs.data.reference | 600 ++++++++--------- .../bf.targetdist-averages.data.reference | 22 +- .../rt-bf-combined/bf.values.data.reference | 600 ++++++++--------- .../rt-bf-combined/bf2.derivs.data.reference | 602 +++++++++--------- .../bf2.targetdist-averages.data.reference | 64 +- .../rt-bf-combined/bf2.values.data.reference | 602 +++++++++--------- regtest/ves/rt-bf-combined/plumed.dat | 4 +- .../bf.derivs-outside.data.reference | 34 +- .../rt-bf-legendre/bf.derivs.data.reference | 602 +++++++++--------- .../bf.targetdist-averages.data.reference | 46 +- .../rt-bf-legendre/bf.values.data.reference | 602 +++++++++--------- .../rt-bf-legendre/bf2.derivs.data.reference | 602 +++++++++--------- .../bf2.targetdist-averages.data.reference | 42 +- .../bf2.uniform-numerical.data.reference | 18 +- .../rt-bf-legendre/bf2.values.data.reference | 602 +++++++++--------- regtest/ves/rt-bf-legendre/plumed.dat | 4 +- 16 files changed, 2523 insertions(+), 2523 deletions(-) diff --git a/regtest/ves/rt-bf-combined/bf.derivs.data.reference b/regtest/ves/rt-bf-combined/bf.derivs.data.reference index 6cd44d92ed..f8028be14e 100644 --- a/regtest/ves/rt-bf-combined/bf.derivs.data.reference +++ b/regtest/ves/rt-bf-combined/bf.derivs.data.reference @@ -4,303 +4,303 @@ #! SET max 4.0 #! SET nbins 300 #! 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-5.255339 + 3.733333 0.000000 -0.163293 0.638900 -1.384936 2.334658 -3.400874 4.481748 -5.467670 6.248765 -6.722622 6.801748 -0.768235 1.434994 -1.906201 2.102136 -1.963495 1.456208 -0.574675 -0.656772 2.184312 -3.926991 + 3.760000 0.000000 -0.147169 0.578249 -1.262512 2.150568 -3.177002 4.263897 -5.325064 6.270787 -7.012846 7.469580 -0.771487 1.460489 -1.989401 2.290122 -2.308227 2.006438 -1.367244 0.394524 0.885928 -2.427014 + 3.786667 0.000000 -0.130980 0.516583 -1.135105 1.951393 -2.918323 3.978802 -5.068207 6.117177 -7.054635 7.810957 -0.774399 1.483423 -2.064749 2.462046 -2.627670 2.525024 -2.130478 1.434771 -0.443840 -0.820965 + 3.813333 0.000000 -0.114733 0.454010 -1.003219 1.738531 -2.627670 3.630958 -4.702611 5.792237 -6.846511 7.810957 -0.776973 1.503754 -2.131949 2.616699 -2.918323 3.003790 -2.848002 2.434832 -1.757885 0.820965 + 3.840000 0.000000 -0.098436 0.390641 -0.867373 1.513474 -2.308227 3.225852 -4.236118 5.305069 -6.395846 7.469580 -0.779205 1.521447 -2.190734 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1.047839 -1.324520 1.632935 -0.785226 1.569418 -2.351545 3.130575 -3.905478 4.675230 -5.438809 6.195196 -6.943379 7.682353 diff --git a/regtest/ves/rt-bf-combined/bf.targetdist-averages.data.reference b/regtest/ves/rt-bf-combined/bf.targetdist-averages.data.reference index ab14ccd9c9..525d83f208 100644 --- a/regtest/ves/rt-bf-combined/bf.targetdist-averages.data.reference +++ b/regtest/ves/rt-bf-combined/bf.targetdist-averages.data.reference @@ -33,9 +33,9 @@ #! SET ncoeffs_total 21 #! SET shape_arg 21 0 1.000000 0 1 - 1 -0.000000 1 cos(1*s) + 1 0.000000 1 cos(1*s) 2 0.000000 2 cos(2*s) - 3 -0.000000 3 cos(3*s) + 3 0.000000 3 cos(3*s) 4 0.000000 4 cos(4*s) 5 -0.000000 5 cos(5*s) 6 0.000000 6 cos(6*s) @@ -47,8 +47,8 @@ 12 0.000000 12 sin(2*s) 13 0.000000 13 sin(3*s) 14 -0.000000 14 sin(4*s) - 15 -0.000000 15 sin(5*s) - 16 0.000000 16 sin(6*s) + 15 0.000000 15 sin(5*s) + 16 -0.000000 16 sin(6*s) 17 0.000000 17 sin(7*s) 18 0.000000 18 sin(8*s) 19 -0.000000 19 sin(9*s) @@ -75,13 +75,13 @@ 11 -0.000000 11 sin(1*s) 12 -0.000000 12 sin(2*s) 13 0.000000 13 sin(3*s) - 14 -0.000000 14 sin(4*s) - 15 -0.000000 15 sin(5*s) - 16 0.000000 16 sin(6*s) - 17 -0.000000 17 sin(7*s) - 18 -0.000000 18 sin(8*s) - 19 -0.000000 19 sin(9*s) - 20 -0.000000 20 sin(10*s) + 14 0.000000 14 sin(4*s) + 15 0.000000 15 sin(5*s) + 16 -0.000000 16 sin(6*s) + 17 0.000000 17 sin(7*s) + 18 0.000000 18 sin(8*s) + 19 0.000000 19 sin(9*s) + 20 0.000000 20 sin(10*s) #!------------------- diff --git a/regtest/ves/rt-bf-combined/bf.values.data.reference b/regtest/ves/rt-bf-combined/bf.values.data.reference index a2216eb92e..678d528a39 100644 --- a/regtest/ves/rt-bf-combined/bf.values.data.reference +++ b/regtest/ves/rt-bf-combined/bf.values.data.reference @@ -4,303 +4,303 @@ #! SET max 4.0 #! SET nbins 300 #! 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0.745000 1.475083 2.425582 3.577322 4.906942 6.387287 7.987864 9.675351 11.414165 + 4.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.785398 1.570796 -2.356194 3.141593 -3.926991 4.712389 -5.497787 6.283185 -7.068583 7.853982 0.250000 0.750000 1.500000 2.500000 3.750000 5.250000 7.000000 9.000000 11.250000 13.750000 diff --git a/regtest/ves/rt-bf-combined/bf2.targetdist-averages.data.reference b/regtest/ves/rt-bf-combined/bf2.targetdist-averages.data.reference index 4d588da9e0..760c759a42 100644 --- a/regtest/ves/rt-bf-combined/bf2.targetdist-averages.data.reference +++ b/regtest/ves/rt-bf-combined/bf2.targetdist-averages.data.reference @@ -43,36 +43,36 @@ #! SET ncoeffs_total 31 #! SET shape_arg 31 0 1.000000 0 1 - 1 0.001669 1 cos(1*s) - 2 -0.001669 2 cos(2*s) - 3 0.001669 3 cos(3*s) - 4 -0.001669 4 cos(4*s) - 5 0.001669 5 cos(5*s) - 6 -0.001669 6 cos(6*s) - 7 0.001669 7 cos(7*s) - 8 -0.001669 8 cos(8*s) - 9 0.001669 9 cos(9*s) - 10 -0.001669 10 cos(10*s) + 1 -0.000000 1 cos(1*s) + 2 0.000000 2 cos(2*s) + 3 0.000000 3 cos(3*s) + 4 0.000000 4 cos(4*s) + 5 -0.000000 5 cos(5*s) + 6 0.000000 6 cos(6*s) + 7 -0.000000 7 cos(7*s) + 8 0.000000 8 cos(8*s) + 9 -0.000000 9 cos(9*s) + 10 0.000000 10 cos(10*s) 11 -0.000000 11 sin(1*s) - 12 -0.000000 12 sin(2*s) - 13 0.000000 13 sin(3*s) + 12 0.000000 12 sin(2*s) + 13 -0.000000 13 sin(3*s) 14 0.000000 14 sin(4*s) 15 -0.000000 15 sin(5*s) 16 -0.000000 16 sin(6*s) 17 0.000000 17 sin(7*s) - 18 -0.000000 18 sin(8*s) + 18 0.000000 18 sin(8*s) 19 -0.000000 19 sin(9*s) 20 0.000000 20 sin(10*s) - 21 -0.001669 21 L1(s) - 22 -0.001658 22 L2(s) - 23 -0.001669 23 L3(s) - 24 -0.001632 24 L4(s) - 25 -0.001669 25 L5(s) - 26 -0.001592 26 L6(s) - 27 -0.001669 27 L7(s) - 28 -0.001536 28 L8(s) - 29 -0.001669 29 L9(s) - 30 -0.001465 30 L10(s) + 21 0.000000 21 L1(s) + 22 0.000011 22 L2(s) + 23 0.000000 23 L3(s) + 24 0.000037 24 L4(s) + 25 0.000000 25 L5(s) + 26 0.000078 26 L6(s) + 27 0.000000 27 L7(s) + 28 0.000133 28 L8(s) + 29 0.000000 29 L9(s) + 30 0.000204 30 L10(s) #!------------------- @@ -95,18 +95,18 @@ 11 -0.000000 11 sin(1*s) 12 -0.000000 12 sin(2*s) 13 0.000000 13 sin(3*s) - 14 -0.000000 14 sin(4*s) - 15 -0.000000 15 sin(5*s) - 16 0.000000 16 sin(6*s) - 17 -0.000000 17 sin(7*s) - 18 -0.000000 18 sin(8*s) - 19 -0.000000 19 sin(9*s) - 20 -0.000000 20 sin(10*s) + 14 0.000000 14 sin(4*s) + 15 0.000000 15 sin(5*s) + 16 -0.000000 16 sin(6*s) + 17 0.000000 17 sin(7*s) + 18 0.000000 18 sin(8*s) + 19 0.000000 19 sin(9*s) + 20 0.000000 20 sin(10*s) 21 0.000000 21 L1(s) 22 -0.476563 22 L2(s) - 23 0.000000 23 L3(s) + 23 -0.000000 23 L3(s) 24 0.319611 24 L4(s) - 25 -0.000000 25 L5(s) + 25 0.000000 25 L5(s) 26 -0.223554 26 L6(s) 27 -0.000000 27 L7(s) 28 0.154228 28 L8(s) diff --git a/regtest/ves/rt-bf-combined/bf2.values.data.reference b/regtest/ves/rt-bf-combined/bf2.values.data.reference index 5b389edf5e..602ca80365 100644 --- a/regtest/ves/rt-bf-combined/bf2.values.data.reference +++ b/regtest/ves/rt-bf-combined/bf2.values.data.reference @@ -4,304 +4,304 @@ #! SET max 4.0 #! SET nbins 301 #! 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ff202fc7a1..c2e2104dc5 100644 --- a/regtest/ves/rt-bf-combined/plumed.dat +++ b/regtest/ves/rt-bf-combined/plumed.dat @@ -47,7 +47,7 @@ VES_OUTPUT_BASISFUNCTIONS ... TARGET_DISTRIBUTION3=bf_t3 TARGET_DISTRIBUTION4=bf_t4 TARGET_DISTRIBUTION5=bf_t5 - FORMAT_VALUES_DERIVS=%13.5f + FORMAT_VALUES_DERIVS=%13.6f FORMAT_TARGETDIST_AVERAGES=%13.6f ... VES_OUTPUT_BASISFUNCTIONS @@ -72,7 +72,7 @@ VES_OUTPUT_BASISFUNCTIONS ... TARGET_DISTRIBUTION3=bf2_t3 TARGET_DISTRIBUTION4=bf2_t4 TARGET_DISTRIBUTION5=bf2_t5 - FORMAT_VALUES_DERIVS=%13.5f + FORMAT_VALUES_DERIVS=%13.6f FORMAT_TARGETDIST_AVERAGES=%13.6f ... VES_OUTPUT_BASISFUNCTIONS diff --git a/regtest/ves/rt-bf-legendre/bf.derivs-outside.data.reference b/regtest/ves/rt-bf-legendre/bf.derivs-outside.data.reference index 5dfae21eb4..a357a58b57 100644 --- a/regtest/ves/rt-bf-legendre/bf.derivs-outside.data.reference +++ b/regtest/ves/rt-bf-legendre/bf.derivs-outside.data.reference @@ -46,11 +46,11 @@ -4.02500 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -4.00000 0.00000 0.25000 -0.75000 1.50000 -2.50000 3.75000 -5.25000 7.00000 -9.00000 11.25000 -13.75000 16.50000 -19.50000 22.75000 -26.25000 30.00000 -34.00000 38.25000 -42.75000 47.50000 -52.50000 -3.97500 0.00000 0.25000 -0.74531 1.47664 -2.43020 3.58798 -4.92798 6.42458 -8.04894 9.76944 -11.55221 13.36163 -15.16093 16.91277 -18.57982 20.12540 -21.51407 22.71221 -23.68856 24.41483 -24.86611 - -3.95000 0.00000 0.25000 -0.74062 1.45342 -2.36142 3.43000 -4.61798 5.87888 -7.16244 8.41619 -9.58716 10.62356 -11.47651 12.10168 -12.46076 12.52284 -12.26556 11.67597 -10.75122 9.49885 -7.93684 + -3.95000 0.00000 0.25000 -0.74063 1.45342 -2.36142 3.43000 -4.61798 5.87888 -7.16244 8.41619 -9.58716 10.62356 -11.47651 12.10168 -12.46076 12.52284 -12.26556 11.67597 -10.75122 9.49885 -7.93684 -3.92500 0.00000 0.25000 -0.73594 1.43035 -2.29365 3.27601 -4.31971 5.36187 -6.33748 7.18254 -7.83717 8.24869 -8.37423 8.18311 -7.65862 6.79921 -5.61904 4.14781 -2.42991 0.52293 1.50455 -3.90000 0.00000 0.25000 -0.73125 1.40742 -2.22688 3.12595 -4.03290 4.87257 -5.57115 6.06109 -6.28557 6.20252 -5.78769 5.03684 -3.96672 2.61473 -1.03752 -0.69177 2.48717 -4.25450 5.89653 -3.87500 0.00000 0.25000 -0.72656 1.38464 -2.16112 2.97976 -3.75728 4.40998 -4.86061 5.04480 -4.91663 4.45299 -3.65625 2.55507 -1.20335 -0.32282 1.92988 -3.51300 4.96322 -6.17519 7.05484 - 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0.290990 -0.679358 -1.353133 -1.344744 -0.614711 0.487316 1.390123 1.598560 + 2.986667 0.000000 0.250000 0.560000 0.670333 0.421203 -0.130296 -0.719476 -1.011941 -0.796847 -0.125897 0.686934 1.215600 1.148426 0.469541 -0.508617 -1.289740 -1.447688 -0.859090 0.212205 1.232513 1.665615 + 3.013333 0.000000 0.250000 0.565000 0.689083 0.457922 -0.085176 -0.690672 -1.027958 -0.870078 -0.236398 0.590794 1.194673 1.237289 0.647627 -0.319178 -1.191955 -1.515286 -1.087923 -0.082926 1.019950 1.664455 + 3.040000 0.000000 0.250000 0.570000 0.708000 0.495520 -0.037661 -0.657593 -1.038899 -0.940386 -0.349962 0.483378 1.156430 1.310351 0.821923 -0.113773 -1.059743 -1.543146 -1.292903 -0.389095 0.756879 1.590305 + 3.066667 0.000000 0.250000 0.575000 0.727083 0.534005 0.012304 -0.620053 -1.044332 -1.007055 -0.465788 0.365064 1.100120 1.365274 0.988849 0.104258 -0.893910 -1.527560 -1.465674 -0.696049 0.450178 1.441121 + 3.093333 0.000000 0.250000 0.580000 0.746333 0.573384 0.064771 -0.577863 -1.043808 -1.069324 -0.582972 0.236383 1.025154 1.399772 1.144604 0.330963 -0.696189 -1.465693 -1.598079 -0.992482 0.109182 1.218030 + 3.120000 0.000000 0.250000 0.585000 0.765750 0.613665 0.119795 -0.530831 -1.036864 -1.126381 -0.700504 0.098038 0.931140 1.411654 1.285203 0.561786 -0.469317 -1.355778 -1.682459 -1.266301 -0.254374 0.925683 + 3.146667 0.000000 0.250000 0.590000 0.785333 0.654856 0.177429 -0.478757 -1.023015 -1.177361 -0.817262 -0.049082 0.817905 1.398874 1.406535 0.791582 -0.217099 -1.197310 -1.711967 -1.504976 -0.626525 0.572512 + 3.173333 0.000000 0.250000 0.595000 0.805083 0.696965 0.237729 -0.421442 -1.001763 -1.221348 -0.932007 -0.203885 0.685535 1.359577 1.504416 1.014655 0.055542 -0.991235 -1.680921 -1.695961 -0.991368 0.170858 + 3.200000 0.000000 0.250000 0.600000 0.825000 0.740000 0.300750 -0.358680 -0.972587 -1.257372 -1.043372 -0.365059 0.534409 1.292168 1.574670 1.224809 0.342537 -0.740135 -1.585168 -1.827193 -1.331484 -0.263076 + 3.226667 0.000000 0.250000 0.605000 0.845083 0.783968 0.366548 -0.290262 -0.934952 -1.284403 -1.149861 -0.531055 0.365239 1.195370 1.613209 1.415425 0.636669 -0.448388 -1.422467 -1.887647 -1.628505 -0.709465 + 3.253333 0.000000 0.250000 0.610000 0.865333 0.828877 0.435178 -0.215973 -0.888301 -1.301355 -1.249837 -0.700066 0.179108 1.068300 1.616142 1.579559 0.929601 -0.122308 -1.192872 -1.867974 -1.863833 -1.145331 + 3.280000 0.000000 0.250000 0.615000 0.885750 0.874735 0.506699 -0.135598 -0.832060 -1.307080 -1.341519 -0.870007 -0.022482 0.910553 1.579883 1.710067 1.211939 0.229761 -0.899102 -1.761172 -2.019501 -1.545274 + 3.306667 0.000000 0.250000 0.620000 0.906333 0.921550 0.581166 -0.048913 -0.765635 -1.300367 -1.422973 -1.038498 -0.237563 0.722283 1.501292 1.799759 1.473346 0.597387 -0.546885 -1.563305 -2.079193 -1.882478 + 3.333333 0.000000 0.250000 0.625000 0.927083 0.969329 0.658637 0.044307 -0.688411 -1.279942 -1.492102 -1.202836 -0.463651 0.504308 1.377824 1.841593 1.702702 0.968064 -0.145260 -1.274230 -2.029379 -2.130011 + 3.360000 0.000000 0.250000 0.630000 0.948000 1.018080 0.739171 0.144292 -0.599754 -1.244463 -1.546643 -1.359977 -0.697692 0.258210 1.207701 1.828902 1.888323 1.327301 0.293205 -0.898305 -1.860568 -2.262426 + 3.386667 0.000000 0.250000 0.635000 0.969083 1.067811 0.822826 0.251278 -0.499009 -1.192520 -1.584156 -1.506511 -0.936004 -0.013545 0.990113 1.755662 2.018262 1.658804 0.752282 -0.445049 -1.568626 -2.257634 + 3.413333 0.000000 0.250000 0.640000 0.990333 1.118530 0.909662 0.365502 -0.385500 -1.122630 -1.602016 -1.638634 -1.174216 -0.307484 0.725428 1.616819 2.080676 1.944780 1.212095 0.070306 -1.156112 -2.099028 + 3.440000 0.000000 0.250000 0.645000 1.011750 1.170245 0.999737 0.487208 -0.258529 -1.033241 -1.597403 -1.752128 -1.407200 -0.618989 0.415445 1.408651 2.064293 2.166375 1.649296 0.626416 -0.633560 -1.777785 + 3.466667 0.000000 0.250000 0.650000 1.033333 1.222963 1.093111 0.616643 -0.117378 -0.922722 -1.567297 -1.842326 -1.629006 -0.942147 0.063658 1.129204 1.958986 2.304276 2.037471 1.195666 -0.020607 -1.295254 + 3.493333 0.000000 0.250000 0.655000 1.055083 1.276692 1.189846 0.754060 0.038695 -0.789367 -1.508466 -1.904090 -1.832788 -1.269593 -0.324434 0.778781 1.756460 2.339515 2.347813 1.744326 0.653141 -0.665291 + 3.520000 0.000000 0.250000 0.660000 1.077000 1.331440 1.290001 0.899714 0.210454 -0.631389 -1.417458 -1.931779 -2.010723 -1.592336 -0.740999 0.360505 1.451077 2.254487 2.550124 2.233121 1.347670 0.083664 + 3.546667 0.000000 0.250000 0.665000 1.099083 1.387215 1.393639 1.053868 0.398685 -0.446919 -1.290591 -1.919218 -2.153933 -1.899570 -1.175500 -0.119038 1.040832 2.034240 2.614232 2.618355 2.012726 0.906999 + 3.573333 0.000000 0.250000 0.670000 1.121333 1.444024 1.500821 1.216785 0.604197 -0.234005 -1.123942 -1.859665 -2.252396 -2.178477 -1.614292 -0.649080 0.528491 1.668064 2.511886 2.853715 2.588831 1.743188 + 3.600000 0.000000 0.250000 0.675000 1.143750 1.501875 1.611609 1.388737 0.827825 0.009393 -0.913340 -1.745782 -2.294854 -2.414009 -2.040175 -1.213855 -0.077072 1.151425 2.219222 2.892932 3.009412 2.514301 + 3.626667 0.000000 0.250000 0.680000 1.166333 1.560776 1.726067 1.569997 1.070427 0.285404 -0.654352 -1.569593 -2.268718 -2.588657 -2.431906 -1.791683 -0.759337 0.488299 1.719916 2.693486 3.204394 3.128297 + 3.653333 0.000000 0.250000 0.685000 1.189083 1.620735 1.844257 1.760845 1.332883 0.596248 -0.342275 -1.322455 -2.159966 -2.682202 -2.763672 -2.353947 -1.492367 -0.306049 1.009120 2.221594 3.105654 3.483765 + 3.680000 0.000000 0.250000 0.690000 1.212000 1.681760 1.966243 1.961564 1.616101 0.944240 0.027875 -0.995015 -1.953032 -2.671453 -3.004500 -2.863956 -2.238776 -1.201772 0.098337 1.458726 2.654813 3.477903 + 3.706667 0.000000 0.250000 0.695000 1.235083 1.743858 2.092090 2.172444 1.921013 1.331791 0.461378 -0.577176 -1.630700 -2.529958 -3.117633 -3.275674 -2.947414 -2.150572 -0.978654 0.409958 1.813918 3.018728 + 3.733333 0.000000 0.250000 0.700000 1.258333 1.807037 2.221861 2.393777 2.248578 1.761410 0.963814 -0.058052 -1.173978 -2.227705 -3.059840 -3.532316 -3.550743 -3.081185 -2.158618 -0.885500 0.579692 2.042674 + 3.760000 0.000000 0.250000 0.705000 1.281750 1.871305 2.355623 2.625861 2.599778 2.235712 1.541083 0.574070 -0.561977 -1.730798 -2.780672 -3.564791 -3.961865 -3.894140 -3.340282 -2.341222 -0.997907 0.539009 + 3.786667 0.000000 0.250000 0.710000 1.305333 1.936670 2.493440 2.869000 2.975625 2.757411 2.199413 1.331778 0.228220 -1.001111 -2.221652 -3.289990 -4.071172 -4.455699 -4.374133 -3.807471 -2.791917 -1.417271 + 3.813333 0.000000 0.250000 0.715000 1.329083 2.003139 2.635378 3.123500 3.377156 3.329332 2.945371 2.228574 1.221698 0.004079 -1.315405 -2.608894 -3.742582 -4.590899 -5.050361 -5.051619 -4.568366 -3.622078 + 3.840000 0.000000 0.250000 0.720000 1.353000 2.070720 2.781505 3.389675 3.805435 3.954408 3.785879 3.278928 2.445851 1.332479 0.015285 -1.404501 -2.809327 -4.075571 -5.084720 -5.734490 -5.948855 -5.686070 + 3.866667 0.000000 0.250000 0.725000 1.377083 2.139421 2.931887 3.667841 4.261554 4.635687 4.728225 4.498319 3.930539 3.037196 1.858492 0.460453 -1.069239 -2.627251 -4.102016 -5.382021 -6.364369 -6.962963 + 3.893333 0.000000 0.250000 0.730000 1.401333 2.209250 3.086592 3.958321 4.746636 5.376331 5.780079 5.903290 5.708239 5.177178 4.314241 3.145982 1.720498 0.105162 -1.616915 -3.351520 -4.998778 -6.459117 + 3.920000 0.000000 0.250000 0.735000 1.425750 2.280215 3.245687 4.261442 5.261828 6.179619 6.949500 7.511501 7.814218 7.817678 7.495691 6.837575 5.849181 4.553127 2.988254 1.208283 -0.720249 -2.720714 + 3.946667 0.000000 0.250000 0.740000 1.450333 2.352323 3.409240 4.577537 5.808309 7.048955 8.244961 9.341776 10.286702 11.030751 11.530393 11.749167 11.659066 11.241687 10.489075 9.404256 8.001424 6.305772 + 3.973333 0.000000 0.250000 0.745000 1.475083 2.425582 3.577322 4.906942 6.387287 7.987864 9.675351 11.414165 13.167062 14.895773 16.561657 18.126371 19.552533 20.804383 21.848413 22.653976 23.193849 23.444748 + 4.000000 0.000000 0.250000 0.750000 1.500000 2.500000 3.750000 5.250000 7.000000 9.000000 11.250000 13.750000 16.500000 19.500000 22.750000 26.250000 30.000000 34.000000 38.250000 42.750000 47.500000 52.500000 diff --git a/regtest/ves/rt-bf-legendre/bf.targetdist-averages.data.reference b/regtest/ves/rt-bf-legendre/bf.targetdist-averages.data.reference index 700ea4c89d..01f1909fc3 100644 --- a/regtest/ves/rt-bf-legendre/bf.targetdist-averages.data.reference +++ b/regtest/ves/rt-bf-legendre/bf.targetdist-averages.data.reference @@ -33,26 +33,26 @@ #! SET ncoeffs_total 21 #! SET shape_arg 21 0 1.000000 0 L0(s) - 1 -0.001669 1 L1(s) - 2 -0.001658 2 L2(s) - 3 -0.001669 3 L3(s) - 4 -0.001632 4 L4(s) - 5 -0.001669 5 L5(s) - 6 -0.001592 6 L6(s) - 7 -0.001669 7 L7(s) - 8 -0.001536 8 L8(s) - 9 -0.001669 9 L9(s) - 10 -0.001465 10 L10(s) - 11 -0.001669 11 L11(s) - 12 -0.001380 12 L12(s) - 13 -0.001669 13 L13(s) - 14 -0.001280 14 L14(s) - 15 -0.001669 15 L15(s) - 16 -0.001166 16 L16(s) - 17 -0.001669 17 L17(s) - 18 -0.001037 18 L18(s) - 19 -0.001669 19 L19(s) - 20 -0.000895 20 L20(s) + 1 0.000000 1 L1(s) + 2 0.000011 2 L2(s) + 3 0.000000 3 L3(s) + 4 0.000037 4 L4(s) + 5 0.000000 5 L5(s) + 6 0.000078 6 L6(s) + 7 0.000000 7 L7(s) + 8 0.000133 8 L8(s) + 9 0.000000 9 L9(s) + 10 0.000204 10 L10(s) + 11 0.000000 11 L11(s) + 12 0.000289 12 L12(s) + 13 0.000000 13 L13(s) + 14 0.000388 14 L14(s) + 15 0.000000 15 L15(s) + 16 0.000503 16 L16(s) + 17 0.000000 17 L17(s) + 18 0.000631 18 L18(s) + 19 0.000000 19 L19(s) + 20 0.000774 20 L20(s) #!------------------- @@ -64,9 +64,9 @@ 0 1.000000 0 L0(s) 1 0.000000 1 L1(s) 2 -0.476563 2 L2(s) - 3 0.000000 3 L3(s) + 3 -0.000000 3 L3(s) 4 0.319611 4 L4(s) - 5 -0.000000 5 L5(s) + 5 0.000000 5 L5(s) 6 -0.223554 6 L6(s) 7 -0.000000 7 L7(s) 8 0.154228 8 L8(s) @@ -80,7 +80,7 @@ 16 0.023408 16 L16(s) 17 -0.000000 17 L17(s) 18 -0.012979 18 L18(s) - 19 -0.000000 19 L19(s) + 19 0.000000 19 L19(s) 20 0.006854 20 L20(s) #!------------------- diff --git a/regtest/ves/rt-bf-legendre/bf.values.data.reference b/regtest/ves/rt-bf-legendre/bf.values.data.reference index 96b81d2c95..fd9b1294db 100644 --- a/regtest/ves/rt-bf-legendre/bf.values.data.reference +++ b/regtest/ves/rt-bf-legendre/bf.values.data.reference @@ -4,304 +4,304 @@ #! SET max 4.0 #! SET nbins 301 #! 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0.365064 1.100120 1.365274 0.988849 0.104258 -0.893910 -1.527560 -1.465674 -0.696049 0.450178 1.441121 + 0.593333 0.000000 0.250000 0.580000 0.746333 0.573384 0.064771 -0.577863 -1.043808 -1.069324 -0.582972 0.236383 1.025154 1.399772 1.144604 0.330963 -0.696189 -1.465693 -1.598079 -0.992482 0.109182 1.218030 + 0.620000 0.000000 0.250000 0.585000 0.765750 0.613665 0.119795 -0.530831 -1.036864 -1.126381 -0.700504 0.098038 0.931140 1.411654 1.285203 0.561786 -0.469317 -1.355778 -1.682459 -1.266301 -0.254374 0.925683 + 0.646667 0.000000 0.250000 0.590000 0.785333 0.654856 0.177429 -0.478757 -1.023015 -1.177361 -0.817262 -0.049082 0.817905 1.398874 1.406535 0.791582 -0.217099 -1.197310 -1.711967 -1.504976 -0.626525 0.572512 + 0.673333 0.000000 0.250000 0.595000 0.805083 0.696965 0.237729 -0.421442 -1.001763 -1.221348 -0.932007 -0.203885 0.685535 1.359577 1.504416 1.014655 0.055542 -0.991235 -1.680921 -1.695961 -0.991368 0.170858 + 0.700000 0.000000 0.250000 0.600000 0.825000 0.740000 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0.833333 0.000000 0.250000 0.625000 0.927083 0.969329 0.658637 0.044307 -0.688411 -1.279942 -1.492102 -1.202836 -0.463651 0.504308 1.377824 1.841593 1.702702 0.968064 -0.145260 -1.274230 -2.029379 -2.130011 + 0.860000 0.000000 0.250000 0.630000 0.948000 1.018080 0.739171 0.144292 -0.599754 -1.244463 -1.546643 -1.359977 -0.697692 0.258210 1.207701 1.828902 1.888323 1.327301 0.293205 -0.898305 -1.860568 -2.262426 + 0.886667 0.000000 0.250000 0.635000 0.969083 1.067811 0.822826 0.251278 -0.499009 -1.192520 -1.584156 -1.506511 -0.936004 -0.013545 0.990113 1.755662 2.018262 1.658804 0.752282 -0.445049 -1.568626 -2.257634 + 0.913333 0.000000 0.250000 0.640000 0.990333 1.118530 0.909662 0.365502 -0.385500 -1.122630 -1.602016 -1.638634 -1.174216 -0.307484 0.725428 1.616819 2.080676 1.944780 1.212095 0.070306 -1.156112 -2.099028 + 0.940000 0.000000 0.250000 0.645000 1.011750 1.170245 0.999737 0.487208 -0.258529 -1.033241 -1.597403 -1.752128 -1.407200 -0.618989 0.415445 1.408651 2.064293 2.166375 1.649296 0.626416 -0.633560 -1.777785 + 0.966667 0.000000 0.250000 0.650000 1.033333 1.222963 1.093111 0.616643 -0.117378 -0.922722 -1.567297 -1.842326 -1.629006 -0.942147 0.063658 1.129204 1.958986 2.304276 2.037471 1.195666 -0.020607 -1.295254 + 0.993333 0.000000 0.250000 0.655000 1.055083 1.276692 1.189846 0.754060 0.038695 -0.789367 -1.508466 -1.904090 -1.832788 -1.269593 -0.324434 0.778781 1.756460 2.339515 2.347813 1.744326 0.653141 -0.665291 + 1.020000 0.000000 0.250000 0.660000 1.077000 1.331440 1.290001 0.899714 0.210454 -0.631389 -1.417458 -1.931779 -2.010723 -1.592336 -0.740999 0.360505 1.451077 2.254487 2.550124 2.233121 1.347670 0.083664 + 1.046667 0.000000 0.250000 0.665000 1.099083 1.387215 1.393639 1.053868 0.398685 -0.446919 -1.290591 -1.919218 -2.153933 -1.899570 -1.175500 -0.119038 1.040832 2.034240 2.614232 2.618355 2.012726 0.906999 + 1.073333 0.000000 0.250000 0.670000 1.121333 1.444024 1.500821 1.216785 0.604197 -0.234005 -1.123942 -1.859665 -2.252396 -2.178477 -1.614292 -0.649080 0.528491 1.668064 2.511886 2.853715 2.588831 1.743188 + 1.100000 0.000000 0.250000 0.675000 1.143750 1.501875 1.611609 1.388737 0.827825 0.009393 -0.913340 -1.745782 -2.294854 -2.414009 -2.040175 -1.213855 -0.077072 1.151425 2.219222 2.892932 3.009412 2.514301 + 1.126667 0.000000 0.250000 0.680000 1.166333 1.560776 1.726067 1.569997 1.070427 0.285404 -0.654352 -1.569593 -2.268718 -2.588657 -2.431906 -1.791683 -0.759337 0.488299 1.719916 2.693486 3.204394 3.128297 + 1.153333 0.000000 0.250000 0.685000 1.189083 1.620735 1.844257 1.760845 1.332883 0.596248 -0.342275 -1.322455 -2.159966 -2.682202 -2.763672 -2.353947 -1.492367 -0.306049 1.009120 2.221594 3.105654 3.483765 + 1.180000 0.000000 0.250000 0.690000 1.212000 1.681760 1.966243 1.961564 1.616101 0.944240 0.027875 -0.995015 -1.953032 -2.671453 -3.004500 -2.863956 -2.238776 -1.201772 0.098337 1.458726 2.654813 3.477903 + 1.206667 0.000000 0.250000 0.695000 1.235083 1.743858 2.092090 2.172444 1.921013 1.331791 0.461378 -0.577176 -1.630700 -2.529958 -3.117633 -3.275674 -2.947414 -2.150572 -0.978654 0.409958 1.813918 3.018728 + 1.233333 0.000000 0.250000 0.700000 1.258333 1.807037 2.221861 2.393777 2.248578 1.761410 0.963814 -0.058052 -1.173978 -2.227705 -3.059840 -3.532316 -3.550743 -3.081185 -2.158618 -0.885500 0.579692 2.042674 + 1.260000 0.000000 0.250000 0.705000 1.281750 1.871305 2.355623 2.625861 2.599778 2.235712 1.541083 0.574070 -0.561977 -1.730798 -2.780672 -3.564791 -3.961865 -3.894140 -3.340282 -2.341222 -0.997907 0.539009 + 1.286667 0.000000 0.250000 0.710000 1.305333 1.936670 2.493440 2.869000 2.975625 2.757411 2.199413 1.331778 0.228220 -1.001111 -2.221652 -3.289990 -4.071172 -4.455699 -4.374133 -3.807471 -2.791917 -1.417271 + 1.313333 0.000000 0.250000 0.715000 1.329083 2.003139 2.635378 3.123500 3.377156 3.329332 2.945371 2.228574 1.221698 0.004079 -1.315405 -2.608894 -3.742582 -4.590899 -5.050361 -5.051619 -4.568366 -3.622078 + 1.340000 0.000000 0.250000 0.720000 1.353000 2.070720 2.781505 3.389675 3.805435 3.954408 3.785879 3.278928 2.445851 1.332479 0.015285 -1.404501 -2.809327 -4.075571 -5.084720 -5.734490 -5.948855 -5.686070 + 1.366667 0.000000 0.250000 0.725000 1.377083 2.139421 2.931887 3.667841 4.261554 4.635687 4.728225 4.498319 3.930539 3.037196 1.858492 0.460453 -1.069239 -2.627251 -4.102016 -5.382021 -6.364369 -6.962963 + 1.393333 0.000000 0.250000 0.730000 1.401333 2.209250 3.086592 3.958321 4.746636 5.376331 5.780079 5.903290 5.708239 5.177178 4.314241 3.145982 1.720498 0.105162 -1.616915 -3.351520 -4.998778 -6.459117 + 1.420000 0.000000 0.250000 0.735000 1.425750 2.280215 3.245687 4.261442 5.261828 6.179619 6.949500 7.511501 7.814218 7.817678 7.495691 6.837575 5.849181 4.553127 2.988254 1.208283 -0.720249 -2.720714 + 1.446667 0.000000 0.250000 0.740000 1.450333 2.352323 3.409240 4.577537 5.808309 7.048955 8.244961 9.341776 10.286702 11.030751 11.530393 11.749167 11.659066 11.241687 10.489075 9.404256 8.001424 6.305772 + 1.473333 0.000000 0.250000 0.745000 1.475083 2.425582 3.577322 4.906942 6.387287 7.987864 9.675351 11.414165 13.167062 14.895773 16.561657 18.126371 19.552533 20.804383 21.848413 22.653976 23.193849 23.444748 + 1.500000 0.000000 0.250000 0.750000 1.500000 2.500000 3.750000 5.250000 7.000000 9.000000 11.250000 13.750000 16.500000 19.500000 22.750000 26.250000 30.000000 34.000000 38.250000 42.750000 47.500000 52.500000 diff --git a/regtest/ves/rt-bf-legendre/bf2.targetdist-averages.data.reference b/regtest/ves/rt-bf-legendre/bf2.targetdist-averages.data.reference index 1deead1e75..01f1909fc3 100644 --- a/regtest/ves/rt-bf-legendre/bf2.targetdist-averages.data.reference +++ b/regtest/ves/rt-bf-legendre/bf2.targetdist-averages.data.reference @@ -33,26 +33,26 @@ #! SET ncoeffs_total 21 #! SET shape_arg 21 0 1.000000 0 L0(s) - 1 -0.001669 1 L1(s) - 2 -0.001658 2 L2(s) - 3 -0.001669 3 L3(s) - 4 -0.001632 4 L4(s) - 5 -0.001669 5 L5(s) - 6 -0.001592 6 L6(s) - 7 -0.001669 7 L7(s) - 8 -0.001536 8 L8(s) - 9 -0.001669 9 L9(s) - 10 -0.001465 10 L10(s) - 11 -0.001669 11 L11(s) - 12 -0.001380 12 L12(s) - 13 -0.001669 13 L13(s) - 14 -0.001280 14 L14(s) - 15 -0.001669 15 L15(s) - 16 -0.001166 16 L16(s) - 17 -0.001669 17 L17(s) - 18 -0.001037 18 L18(s) - 19 -0.001669 19 L19(s) - 20 -0.000895 20 L20(s) + 1 0.000000 1 L1(s) + 2 0.000011 2 L2(s) + 3 0.000000 3 L3(s) + 4 0.000037 4 L4(s) + 5 0.000000 5 L5(s) + 6 0.000078 6 L6(s) + 7 0.000000 7 L7(s) + 8 0.000133 8 L8(s) + 9 0.000000 9 L9(s) + 10 0.000204 10 L10(s) + 11 0.000000 11 L11(s) + 12 0.000289 12 L12(s) + 13 0.000000 13 L13(s) + 14 0.000388 14 L14(s) + 15 0.000000 15 L15(s) + 16 0.000503 16 L16(s) + 17 0.000000 17 L17(s) + 18 0.000631 18 L18(s) + 19 0.000000 19 L19(s) + 20 0.000774 20 L20(s) #!------------------- @@ -64,7 +64,7 @@ 0 1.000000 0 L0(s) 1 0.000000 1 L1(s) 2 -0.476563 2 L2(s) - 3 0.000000 3 L3(s) + 3 -0.000000 3 L3(s) 4 0.319611 4 L4(s) 5 0.000000 5 L5(s) 6 -0.223554 6 L6(s) diff --git a/regtest/ves/rt-bf-legendre/bf2.uniform-numerical.data.reference b/regtest/ves/rt-bf-legendre/bf2.uniform-numerical.data.reference index f7834e15df..c08baa44d7 100644 --- a/regtest/ves/rt-bf-legendre/bf2.uniform-numerical.data.reference +++ b/regtest/ves/rt-bf-legendre/bf2.uniform-numerical.data.reference @@ -4,25 +4,25 @@ #! SET ncoeffs_total 21 #! SET shape_arg 21 0 1.000000 0 L0(s) - 1 0.000000 1 L1(s) + 1 -0.000000 1 L1(s) 2 0.000001 2 L2(s) 3 -0.000000 3 L3(s) 4 0.000003 4 L4(s) - 5 0.000000 5 L5(s) + 5 -0.000000 5 L5(s) 6 0.000007 6 L6(s) - 7 -0.000000 7 L7(s) + 7 0.000000 7 L7(s) 8 0.000012 8 L8(s) - 9 -0.000000 9 L9(s) + 9 0.000000 9 L9(s) 10 0.000018 10 L10(s) - 11 0.000000 11 L11(s) + 11 -0.000000 11 L11(s) 12 0.000026 12 L12(s) - 13 0.000000 13 L13(s) + 13 -0.000000 13 L13(s) 14 0.000035 14 L14(s) - 15 0.000000 15 L15(s) + 15 -0.000000 15 L15(s) 16 0.000045 16 L16(s) - 17 0.000000 17 L17(s) + 17 -0.000000 17 L17(s) 18 0.000057 18 L18(s) - 19 0.000000 19 L19(s) + 19 -0.000000 19 L19(s) 20 0.000070 20 L20(s) #!------------------- diff --git a/regtest/ves/rt-bf-legendre/bf2.values.data.reference b/regtest/ves/rt-bf-legendre/bf2.values.data.reference index 5d77a1d189..6b7979859c 100644 --- a/regtest/ves/rt-bf-legendre/bf2.values.data.reference +++ b/regtest/ves/rt-bf-legendre/bf2.values.data.reference @@ -4,304 +4,304 @@ #! SET max 1.5 #! SET nbins 301 #! 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-0.145200 -0.227105 -0.294768 -0.346779 -0.382268 -0.400919 -0.402974 -0.389210 + 1.446667 1.000000 0.986667 0.960267 0.921327 0.870625 0.809169 0.738175 0.659045 0.573330 0.482699 0.388903 0.293735 0.198991 0.106432 0.017748 -0.065481 -0.141817 -0.209992 -0.268935 -0.317793 -0.355946 + 1.473333 1.000000 0.993333 0.980067 0.960333 0.934328 0.902313 0.864605 0.821579 0.773662 0.721327 0.665088 0.605497 0.543135 0.478607 0.412535 0.345550 0.278288 0.211382 0.145453 0.081105 0.018920 + 1.500000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 diff --git a/regtest/ves/rt-bf-legendre/plumed.dat b/regtest/ves/rt-bf-legendre/plumed.dat index 444247f0b9..01de861d5f 100644 --- a/regtest/ves/rt-bf-legendre/plumed.dat +++ b/regtest/ves/rt-bf-legendre/plumed.dat @@ -24,7 +24,7 @@ VES_OUTPUT_BASISFUNCTIONS ... TARGET_DISTRIBUTION3=bf_t3 TARGET_DISTRIBUTION4=bf_t4 TARGET_DISTRIBUTION5=bf_t5 - FORMAT_VALUES_DERIVS=%13.5f + FORMAT_VALUES_DERIVS=%13.6f FORMAT_TARGETDIST_AVERAGES=%13.6f ... VES_OUTPUT_BASISFUNCTIONS @@ -73,7 +73,7 @@ VES_OUTPUT_BASISFUNCTIONS ... TARGET_DISTRIBUTION3=bf2_t3 TARGET_DISTRIBUTION4=bf2_t4 TARGET_DISTRIBUTION5=bf2_t5 - FORMAT_VALUES_DERIVS=%13.5f + FORMAT_VALUES_DERIVS=%13.6f FORMAT_TARGETDIST_AVERAGES=%13.6f ... VES_OUTPUT_BASISFUNCTIONS