diff --git a/regtest/ves/rt-le-1d-legendre-scaled-welltempered/bias.ves1.iter-10.data.reference b/regtest/ves/rt-le-1d-legendre-scaled-welltempered/bias.ves1.iter-10.data.reference
index 1955be2ba5c514dc208f7977fb82874bd455fa37..b0a9211f50b09e6483820b2fe85a30aa141c1b53 100644
--- a/regtest/ves/rt-le-1d-legendre-scaled-welltempered/bias.ves1.iter-10.data.reference
+++ b/regtest/ves/rt-le-1d-legendre-scaled-welltempered/bias.ves1.iter-10.data.reference
@@ -3,104 +3,104 @@
#! SET max_phi2 pi
#! SET nbins_phi2 101
#! SET periodic_phi2 false
- -3.141592654 -9.695634873 -143.876631181
- -3.078760801 -2.763908175 -80.248724746
- -3.015928947 0.781068521 -35.376009797
- -2.953097094 1.992955022 -5.390156079
- -2.890265241 1.701049733 12.993512501
- -2.827433388 0.544878708 22.541402115
- -2.764601535 -0.995153331 25.561668570
- -2.701769682 -2.570722667 23.959179684
- -2.638937829 -3.941848548 19.285716871
- -2.576105976 -4.956167357 12.785701486
- -2.513274123 -5.530946477 5.437720791
- -2.450442270 -5.637582297 -2.007882101
- -2.387610417 -5.288343092 -8.995100239
- -2.324778564 -4.525133146 -15.131792864
- -2.261946711 -3.410069494 -20.162419446
- -2.199114858 -2.017677089 -23.943753459
- -2.136283004 -0.428521939 -26.423361168
- -2.073451151 1.275884994 -27.620640092
- -2.010619298 3.017067766 -27.610220941
- -1.947787445 4.722591864 -26.507545869
- -1.884955592 6.328228147 -24.456444621
- -1.822123739 7.779394476 -21.618538827
- -1.759291886 9.031984785 -18.164313061
- -1.696460033 10.052685454 -14.265699571
- -1.633628180 10.818869512 -10.090031579
- -1.570796327 11.318150292 -5.795227962
- -1.507964474 11.547667806 -1.526079751
- -1.445132621 11.513173188 2.588483609
- -1.382300768 11.227969137 6.437263014
- -1.319468915 10.711757273 9.927901118
- -1.256637061 9.989436798 12.987337197
- -1.193805208 9.089892733 15.561699435
- -1.130973355 8.044806273 17.615722152
- -1.068141502 6.887514563 19.131769077
- -1.005309649 5.651942225 20.108537643
- -0.942477796 4.371622504 20.559513284
- -0.879645943 3.078821719 20.511236954
- -0.816814090 1.803776908 20.001443443
- -0.753982237 0.574053131 19.077122717
- -0.691150384 -0.585976244 17.792551227
- -0.628318531 -1.655525730 16.207335135
- -0.565486678 -2.617672311 14.384502554
- -0.502654825 -3.459512576 12.388677225
- -0.439822972 -4.172208393 10.284361608
- -0.376991118 -4.750928784 8.134353061
- -0.314159265 -5.194696982 5.998312718
- -0.251327412 -5.506152790 3.931502730
- -0.188495559 -5.691241215 1.983703866
- -0.125663706 -5.758838977 0.198321904
- -0.062831853 -5.720330956 -1.388312076
- 0.000000000 -5.589148819 -2.747445534
- 0.062831853 -5.380284127 -3.858213473
- 0.125663706 -5.109788056 -4.707756362
- 0.188495559 -4.794269548 -5.291153362
- 0.251327412 -4.450403240 -5.611179607
- 0.314159265 -4.094457888 -5.677898533
- 0.376991118 -3.741855252 -5.508102226
- 0.439822972 -3.406768537 -5.124614638
- 0.502654825 -3.101768494 -4.555474129
- 0.565486678 -2.837524211 -3.833013275
- 0.628318531 -2.622564442 -2.992855131
- 0.691150384 -2.463104113 -2.072846225
- 0.753982237 -2.362939288 -1.111947464
- 0.816814090 -2.323412587 -0.149104798
- 0.879645943 -2.343449607 0.777877945
- 0.942477796 -2.419665501 1.633441363
- 1.005309649 -2.546539442 2.385325060
- 1.068141502 -2.716653248 3.005551703
- 1.130973355 -2.920989033 3.471318005
- 1.193805208 -3.149279332 3.765770485
- 1.256637061 -3.390401787 3.878644490
- 1.319468915 -3.632809138 3.806745775
- 1.382300768 -3.864984014 3.554254889
- 1.445132621 -4.075906786 3.132835848
- 1.507964474 -4.255523656 2.561531910
- 1.570796327 -4.395201081 1.866432816
- 1.633628180 -4.488151758 1.080099654
- 1.696460033 -4.529816527 0.240735362
- 1.759291886 -4.518185907 -0.608908907
- 1.822123739 -4.454044415 -1.422899114
- 1.884955592 -4.341120423 -2.153760328
- 1.947787445 -4.186124089 -2.754397749
- 2.010619298 -3.998655824 -3.180296191
- 2.073451151 -3.790967903 -3.391994418
- 2.136283004 -3.577562139 -3.357827482
- 2.199114858 -3.374607100 -3.056926751
- 2.261946711 -3.199159077 -2.482463709
- 2.324778564 -3.068172049 -1.645119770
- 2.387610417 -2.997283073 -0.576760378
- 2.450442270 -2.999361090 0.665712569
- 2.513274123 -3.082808846 1.996360278
- 2.576105976 -3.249609714 3.296093502
- 2.638937829 -3.493113518 4.408485505
- 2.701769682 -3.795558134 5.135556153
- 2.764601535 -4.125326571 5.233576852
- 2.827433388 -4.433942553 4.408951390
- 2.890265241 -4.652811240 2.314233232
- 2.953097094 -4.689715719 -1.455654451
- 3.015928947 -4.425084229 -7.366923892
- 3.078760801 -3.708047826 -15.950074743
- 3.141592654 -2.352313282 0.000000000
+ -3.141592654 -8.556547577 -143.876631181
+ -3.078760801 -1.624820878 -80.248724746
+ -3.015928947 1.920155818 -35.376009797
+ -2.953097094 3.132042319 -5.390156079
+ -2.890265241 2.840137030 12.993512501
+ -2.827433388 1.683966005 22.541402115
+ -2.764601535 0.143933965 25.561668570
+ -2.701769682 -1.431635370 23.959179684
+ -2.638937829 -2.802761251 19.285716871
+ -2.576105976 -3.817080061 12.785701486
+ -2.513274123 -4.391859180 5.437720791
+ -2.450442270 -4.498495000 -2.007882101
+ -2.387610417 -4.149255796 -8.995100239
+ -2.324778564 -3.386045849 -15.131792864
+ -2.261946711 -2.270982197 -20.162419446
+ -2.199114858 -0.878589792 -23.943753459
+ -2.136283004 0.710565358 -26.423361168
+ -2.073451151 2.414972291 -27.620640092
+ -2.010619298 4.156155063 -27.610220941
+ -1.947787445 5.861679161 -26.507545869
+ -1.884955592 7.467315443 -24.456444621
+ -1.822123739 8.918481773 -21.618538827
+ -1.759291886 10.171072081 -18.164313061
+ -1.696460033 11.191772750 -14.265699571
+ -1.633628180 11.957956808 -10.090031579
+ -1.570796327 12.457237589 -5.795227962
+ -1.507964474 12.686755103 -1.526079751
+ -1.445132621 12.652260485 2.588483609
+ -1.382300768 12.367056434 6.437263014
+ -1.319468915 11.850844569 9.927901118
+ -1.256637061 11.128524095 12.987337197
+ -1.193805208 10.228980029 15.561699435
+ -1.130973355 9.183893570 17.615722152
+ -1.068141502 8.026601860 19.131769077
+ -1.005309649 6.791029521 20.108537643
+ -0.942477796 5.510709801 20.559513284
+ -0.879645943 4.217909015 20.511236954
+ -0.816814090 2.942864204 20.001443443
+ -0.753982237 1.713140428 19.077122717
+ -0.691150384 0.553111052 17.792551227
+ -0.628318531 -0.516438433 16.207335135
+ -0.565486678 -1.478585015 14.384502554
+ -0.502654825 -2.320425279 12.388677225
+ -0.439822972 -3.033121097 10.284361608
+ -0.376991118 -3.611841487 8.134353061
+ -0.314159265 -4.055609685 5.998312718
+ -0.251327412 -4.367065494 3.931502730
+ -0.188495559 -4.552153919 1.983703866
+ -0.125663706 -4.619751681 0.198321904
+ -0.062831853 -4.581243659 -1.388312076
+ 0.000000000 -4.450061522 -2.747445534
+ 0.062831853 -4.241196831 -3.858213473
+ 0.125663706 -3.970700760 -4.707756362
+ 0.188495559 -3.655182251 -5.291153362
+ 0.251327412 -3.311315943 -5.611179607
+ 0.314159265 -2.955370591 -5.677898533
+ 0.376991118 -2.602767955 -5.508102226
+ 0.439822972 -2.267681240 -5.124614638
+ 0.502654825 -1.962681198 -4.555474129
+ 0.565486678 -1.698436914 -3.833013275
+ 0.628318531 -1.483477146 -2.992855131
+ 0.691150384 -1.324016817 -2.072846225
+ 0.753982237 -1.223851992 -1.111947464
+ 0.816814090 -1.184325291 -0.149104798
+ 0.879645943 -1.204362311 0.777877945
+ 0.942477796 -1.280578205 1.633441363
+ 1.005309649 -1.407452145 2.385325060
+ 1.068141502 -1.577565951 3.005551703
+ 1.130973355 -1.781901736 3.471318005
+ 1.193805208 -2.010192036 3.765770485
+ 1.256637061 -2.251314490 3.878644490
+ 1.319468915 -2.493721842 3.806745775
+ 1.382300768 -2.725896717 3.554254889
+ 1.445132621 -2.936819490 3.132835848
+ 1.507964474 -3.116436359 2.561531910
+ 1.570796327 -3.256113784 1.866432816
+ 1.633628180 -3.349064461 1.080099654
+ 1.696460033 -3.390729230 0.240735362
+ 1.759291886 -3.379098611 -0.608908907
+ 1.822123739 -3.314957118 -1.422899114
+ 1.884955592 -3.202033126 -2.153760328
+ 1.947787445 -3.047036792 -2.754397749
+ 2.010619298 -2.859568528 -3.180296191
+ 2.073451151 -2.651880606 -3.391994418
+ 2.136283004 -2.438474843 -3.357827482
+ 2.199114858 -2.235519803 -3.056926751
+ 2.261946711 -2.060071781 -2.482463709
+ 2.324778564 -1.929084752 -1.645119770
+ 2.387610417 -1.858195776 -0.576760378
+ 2.450442270 -1.860273793 0.665712569
+ 2.513274123 -1.943721550 1.996360278
+ 2.576105976 -2.110522417 3.296093502
+ 2.638937829 -2.354026221 4.408485505
+ 2.701769682 -2.656470837 5.135556153
+ 2.764601535 -2.986239274 5.233576852
+ 2.827433388 -3.294855256 4.408951390
+ 2.890265241 -3.513723943 2.314233232
+ 2.953097094 -3.550628422 -1.455654451
+ 3.015928947 -3.285996933 -7.366923892
+ 3.078760801 -2.568960530 -15.950074743
+ 3.141592654 -1.213225986 0.000000000
diff --git a/regtest/ves/rt-le-1d-legendre-scaled-welltempered/coeffs.data.reference b/regtest/ves/rt-le-1d-legendre-scaled-welltempered/coeffs.data.reference
index c1afe5500ffe2924b72e6c6a6cfe1a1db59ba5d0..d61fbc1869fcf3f1a37f7f90b3350fb3ad1aa257 100644
--- a/regtest/ves/rt-le-1d-legendre-scaled-welltempered/coeffs.data.reference
+++ b/regtest/ves/rt-le-1d-legendre-scaled-welltempered/coeffs.data.reference
@@ -26,7 +26,7 @@
#! SET ndimensions 1
#! SET ncoeffs_total 11
#! SET shape_phi2 11
- 0 -0.292893 -0.292893 0
+ 0 0.000000 0.000000 0
1 -0.525787 -0.525787 1
2 -0.351125 -0.351125 2
3 0.828283 0.828283 3
@@ -47,7 +47,7 @@
#! SET ndimensions 1
#! SET ncoeffs_total 11
#! SET shape_phi2 11
- 0 -0.439340 -0.585786 0
+ 0 0.000000 0.000000 0
1 -0.792749 -1.059711 1
2 -0.507615 -0.664104 2
3 1.236590 1.644897 3
@@ -68,7 +68,7 @@
#! SET ndimensions 1
#! SET ncoeffs_total 11
#! SET shape_phi2 11
- 0 -0.585786 -0.878680 0
+ 0 0.000000 0.000000 0
1 -1.045127 -1.549883 1
2 -0.682616 -1.032619 2
3 1.638614 2.442662 3
@@ -89,7 +89,7 @@
#! SET ndimensions 1
#! SET ncoeffs_total 11
#! SET shape_phi2 11
- 0 -0.732233 -1.171573 0
+ 0 0.000000 0.000000 0
1 -1.330163 -2.185271 1
2 -0.789298 -1.109344 2
3 2.020267 3.165225 3
@@ -110,7 +110,7 @@
#! SET ndimensions 1
#! SET ncoeffs_total 11
#! SET shape_phi2 11
- 0 -0.878680 -1.464466 0
+ 0 0.000000 0.000000 0
1 -1.623753 -2.798115 1
2 -0.850037 -1.092991 2
3 2.343773 3.637798 3
@@ -131,7 +131,7 @@
#! SET ndimensions 1
#! SET ncoeffs_total 11
#! SET shape_phi2 11
- 0 -1.025126 -1.757359 0
+ 0 0.000000 0.000000 0
1 -1.912216 -3.354531 1
2 -0.921691 -1.279964 2
3 2.681598 4.370721 3
@@ -152,7 +152,7 @@
#! SET ndimensions 1
#! SET ncoeffs_total 11
#! SET shape_phi2 11
- 0 -1.171573 -2.050253 0
+ 0 0.000000 0.000000 0
1 -2.226247 -4.110430 1
2 -0.880460 -0.633070 2
3 2.758439 3.219490 3
@@ -173,7 +173,7 @@
#! SET ndimensions 1
#! SET ncoeffs_total 11
#! SET shape_phi2 11
- 0 -1.318019 -2.343146 0
+ 0 0.000000 0.000000 0
1 -2.549147 -4.809448 1
2 -0.815800 -0.363179 2
3 2.831141 3.340053 3
@@ -194,7 +194,7 @@
#! SET ndimensions 1
#! SET ncoeffs_total 11
#! SET shape_phi2 11
- 0 -1.464466 -2.636039 0
+ 0 0.000000 0.000000 0
1 -2.859151 -5.339186 1
2 -0.788219 -0.567571 2
3 2.969667 4.077876 3
@@ -215,7 +215,7 @@
#! SET ndimensions 1
#! SET ncoeffs_total 11
#! SET shape_phi2 11
- 0 -1.610913 -2.928932 0
+ 0 0.000000 0.000000 0
1 -3.152772 -5.795358 1
2 -0.797944 -0.885472 2
3 3.154623 4.819228 3
diff --git a/regtest/ves/rt-le-1d-legendre-scaled-welltempered/colvar.data.reference b/regtest/ves/rt-le-1d-legendre-scaled-welltempered/colvar.data.reference
index e7979768693dba27214f92aa88d43bd636bced26..5347163e17e7c85e0d418c312346db4cd151ef3e 100644
--- a/regtest/ves/rt-le-1d-legendre-scaled-welltempered/colvar.data.reference
+++ b/regtest/ves/rt-le-1d-legendre-scaled-welltempered/colvar.data.reference
@@ -4,21 +4,21 @@
0.000000 -1.238 0.000
1.000000 -1.484 0.000
2.000000 -1.324 0.000
- 3.000000 -1.334 2.898
- 4.000000 -1.461 2.870
- 5.000000 -1.220 4.000
- 6.000000 -1.388 4.395
- 7.000000 -1.548 5.429
- 8.000000 -1.843 2.658
- 9.000000 -2.242 -2.722
- 10.000000 -1.148 5.658
- 11.000000 -1.758 5.700
- 12.000000 -1.319 7.508
- 13.000000 -2.991 -0.479
- 14.000000 -1.411 8.705
- 15.000000 -2.599 -4.372
- 16.000000 -1.461 9.510
- 17.000000 -1.379 9.787
- 18.000000 -1.677 8.873
- 19.000000 -1.524 10.702
- 20.000000 -1.200 8.587
+ 3.000000 -1.334 3.105
+ 4.000000 -1.461 3.077
+ 5.000000 -1.220 4.311
+ 6.000000 -1.388 4.705
+ 7.000000 -1.548 5.843
+ 8.000000 -1.843 3.072
+ 9.000000 -2.242 -2.204
+ 10.000000 -1.148 6.176
+ 11.000000 -1.758 6.322
+ 12.000000 -1.319 8.130
+ 13.000000 -2.991 0.246
+ 14.000000 -1.411 9.430
+ 15.000000 -2.599 -3.544
+ 16.000000 -1.461 10.339
+ 17.000000 -1.379 10.719
+ 18.000000 -1.677 9.805
+ 19.000000 -1.524 11.738
+ 20.000000 -1.200 9.623
diff --git a/regtest/ves/rt-le-1d-legendre-scaled-welltempered/gradient.data.reference b/regtest/ves/rt-le-1d-legendre-scaled-welltempered/gradient.data.reference
index 2176bf22b9024d0d68d774dc2f52fd869945932c..288a90e877ad11eb86b9123878a387e8eab17247 100644
--- a/regtest/ves/rt-le-1d-legendre-scaled-welltempered/gradient.data.reference
+++ b/regtest/ves/rt-le-1d-legendre-scaled-welltempered/gradient.data.reference
@@ -5,7 +5,7 @@
#! SET ndimensions 1
#! SET ncoeffs_total 11
#! SET shape_phi2 11
- 0 0.292893 0
+ 0 0.000000 0
1 0.525787 1
2 0.351125 2
3 -0.828283 3
@@ -26,7 +26,7 @@
#! SET ndimensions 1
#! SET ncoeffs_total 11
#! SET shape_phi2 11
- 0 0.292893 0
+ 0 0.000000 0
1 0.533925 1
2 0.312980 2
3 -0.816615 3
@@ -47,7 +47,7 @@
#! SET ndimensions 1
#! SET ncoeffs_total 11
#! SET shape_phi2 11
- 0 0.292893 0
+ 0 0.000000 0
1 0.490287 1
2 0.368688 2
3 -0.797781 3
@@ -68,7 +68,7 @@
#! SET ndimensions 1
#! SET ncoeffs_total 11
#! SET shape_phi2 11
- 0 0.292893 0
+ 0 0.000000 0
1 0.636057 1
2 0.078749 2
3 -0.723746 3
@@ -89,7 +89,7 @@
#! SET ndimensions 1
#! SET ncoeffs_total 11
#! SET shape_phi2 11
- 0 0.292893 0
+ 0 0.000000 0
1 0.628440 1
2 0.009145 2
3 -0.500710 3
@@ -110,7 +110,7 @@
#! SET ndimensions 1
#! SET ncoeffs_total 11
#! SET shape_phi2 11
- 0 0.292893 0
+ 0 0.000000 0
1 0.559870 1
2 0.189543 2
3 -0.733778 3
@@ -131,7 +131,7 @@
#! SET ndimensions 1
#! SET ncoeffs_total 11
#! SET shape_phi2 11
- 0 0.292893 0
+ 0 0.000000 0
1 0.810739 1
2 -0.546583 2
3 0.330761 3
@@ -152,7 +152,7 @@
#! SET ndimensions 1
#! SET ncoeffs_total 11
#! SET shape_phi2 11
- 0 0.292893 0
+ 0 0.000000 0
1 0.736230 1
2 -0.300496 2
3 -0.182986 3
@@ -173,7 +173,7 @@
#! SET ndimensions 1
#! SET ncoeffs_total 11
#! SET shape_phi2 11
- 0 0.292893 0
+ 0 0.000000 0
1 0.532795 1
2 0.202220 2
3 -0.737949 3
@@ -194,7 +194,7 @@
#! SET ndimensions 1
#! SET ncoeffs_total 11
#! SET shape_phi2 11
- 0 0.292893 0
+ 0 0.000000 0
1 0.460148 1
2 0.316904 2
3 -0.741381 3
diff --git a/regtest/ves/rt-le-1d-legendre-scaled-welltempered/targetdist-averages.data.reference b/regtest/ves/rt-le-1d-legendre-scaled-welltempered/targetdist-averages.data.reference
index 0881dcf12bfd65e108a2cbdf1fdceae63cd19b59..910f01bc04ae6b39610fe11f7da089638df754cd 100644
--- a/regtest/ves/rt-le-1d-legendre-scaled-welltempered/targetdist-averages.data.reference
+++ b/regtest/ves/rt-le-1d-legendre-scaled-welltempered/targetdist-averages.data.reference
@@ -5,7 +5,7 @@
#! SET ndimensions 1
#! SET ncoeffs_total 11
#! SET shape_phi2 11
- 0 1.000000 0
+ 0 0.707107 0
1 0.000000 1
2 0.000158 2
3 0.000000 3
@@ -26,7 +26,7 @@
#! SET ndimensions 1
#! SET ncoeffs_total 11
#! SET shape_phi2 11
- 0 1.000000 0
+ 0 0.707107 0
1 0.000000 1
2 0.000158 2
3 0.000000 3
@@ -47,7 +47,7 @@
#! SET ndimensions 1
#! SET ncoeffs_total 11
#! SET shape_phi2 11
- 0 1.000000 0
+ 0 0.707107 0
1 -0.010957 1
2 -0.007183 2
3 0.017448 3
@@ -68,7 +68,7 @@
#! SET ndimensions 1
#! SET ncoeffs_total 11
#! SET shape_phi2 11
- 0 1.000000 0
+ 0 0.707107 0
1 -0.018174 1
2 -0.011409 2
3 0.028417 3
@@ -89,7 +89,7 @@
#! SET ndimensions 1
#! SET ncoeffs_total 11
#! SET shape_phi2 11
- 0 1.000000 0
+ 0 0.707107 0
1 -0.024920 1
2 -0.015816 2
3 0.038892 3
@@ -110,7 +110,7 @@
#! SET ndimensions 1
#! SET ncoeffs_total 11
#! SET shape_phi2 11
- 0 1.000000 0
+ 0 0.707107 0
1 -0.032483 1
2 -0.018824 2
3 0.049009 3
@@ -131,7 +131,7 @@
#! SET ndimensions 1
#! SET ncoeffs_total 11
#! SET shape_phi2 11
- 0 1.000000 0
+ 0 0.707107 0
1 -0.039826 1
2 -0.020793 2
3 0.057620 3
@@ -152,7 +152,7 @@
#! SET ndimensions 1
#! SET ncoeffs_total 11
#! SET shape_phi2 11
- 0 1.000000 0
+ 0 0.707107 0
1 -0.047374 1
2 -0.022909 2
3 0.066673 3
@@ -173,7 +173,7 @@
#! SET ndimensions 1
#! SET ncoeffs_total 11
#! SET shape_phi2 11
- 0 1.000000 0
+ 0 0.707107 0
1 -0.055220 1
2 -0.022762 2
3 0.070536 3
@@ -194,7 +194,7 @@
#! SET ndimensions 1
#! SET ncoeffs_total 11
#! SET shape_phi2 11
- 0 1.000000 0
+ 0 0.707107 0
1 -0.062946 1
2 -0.021857 2
3 0.073433 3
@@ -215,7 +215,7 @@
#! SET ndimensions 1
#! SET ncoeffs_total 11
#! SET shape_phi2 11
- 0 1.000000 0
+ 0 0.707107 0
1 -0.070771 1
2 -0.021659 2
3 0.077894 3
diff --git a/regtest/ves/rt-le-2d-legendre-scaled-welltempered/bias.ves1.iter-10.data.reference b/regtest/ves/rt-le-2d-legendre-scaled-welltempered/bias.ves1.iter-10.data.reference
index 37dd545596e23c4d073cfc5ec2754735f9523da2..afbfb8beb4a19b775d2ad01e90e801e1df8e510d 100644
--- a/regtest/ves/rt-le-2d-legendre-scaled-welltempered/bias.ves1.iter-10.data.reference
+++ b/regtest/ves/rt-le-2d-legendre-scaled-welltempered/bias.ves1.iter-10.data.reference
@@ -7,10304 +7,10304 @@
#! SET max_psi2 pi
#! SET nbins_psi2 101
#! SET periodic_psi2 false
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- 2.199114858 3.141592654 -2.231478875 -1.128767561 0.000000000
- 2.261946711 3.141592654 -2.174816799 -0.673550541 0.000000000
- 2.324778564 3.141592654 -2.146473563 -0.235763067 0.000000000
- 2.387610417 3.141592654 -2.143778266 0.134805857 0.000000000
- 2.450442270 3.141592654 -2.161073933 0.394117975 0.000000000
- 2.513274123 3.141592654 -2.190330986 0.512267060 0.000000000
- 2.576105976 3.141592654 -2.222357383 0.484139408 0.000000000
- 2.638937829 3.141592654 -2.248758158 0.342661050 0.000000000
- 2.701769682 3.141592654 -2.264817149 0.174960928 0.000000000
- 2.764601535 3.141592654 -2.273495036 0.141801723 0.000000000
- 2.827433388 3.141592654 -2.290760657 0.500653102 0.000000000
- 2.890265241 3.141592654 -2.352496866 1.632805884 0.000000000
- 2.953097094 3.141592654 -2.523247974 4.074950002 0.000000000
- 3.015928947 3.141592654 -2.907103188 8.555664194 0.000000000
- 3.078760801 3.141592654 -3.661039404 16.037291025 0.000000000
- 3.141592654 3.141592654 -5.011077284 0.000000000 0.000000000
+ -3.141592654 3.141592654 -9.920016633 -268.345322933 0.000000000
+ -3.078760801 3.141592654 2.610013640 -137.796412399 0.000000000
+ -3.015928947 3.141592654 8.216190193 -46.457810888 0.000000000
+ -2.953097094 3.141592654 9.095242836 13.937656768 0.000000000
+ -2.890265241 3.141592654 6.965985779 50.362034722 0.000000000
+ -2.827433388 3.141592654 3.145809101 68.645379928 0.000000000
+ -2.764601535 3.141592654 -1.382024054 73.615424811 0.000000000
+ -2.701769682 3.141592654 -5.909454190 69.224602008 0.000000000
+ -2.638937829 3.141592654 -9.952307618 58.665240616 0.000000000
+ -2.576105976 3.141592654 -13.205865420 44.473710355 0.000000000
+ -2.513274123 3.141592654 -15.506648325 28.624257597 0.000000000
+ -2.450442270 3.141592654 -16.799792375 12.613245474 0.000000000
+ -2.387610417 3.141592654 -17.111433994 -2.465520849 0.000000000
+ -2.324778564 3.141592654 -16.525564923 -15.853733118 0.000000000
+ -2.261946711 3.141592654 -15.164857439 -27.069162328 0.000000000
+ -2.199114858 3.141592654 -13.174998323 -35.853292792 0.000000000
+ -2.136283004 3.141592654 -10.712106371 -42.125444788 0.000000000
+ -2.073451151 3.141592654 -7.932842693 -45.942850461 0.000000000
+ -2.010619298 3.141592654 -4.986855867 -47.466174885 0.000000000
+ -1.947787445 3.141592654 -2.011235085 -46.930000697 0.000000000
+ -1.884955592 3.141592654 0.873326141 -44.617820637 0.000000000
+ -1.822123739 3.141592654 3.564925296 -40.841107539 0.000000000
+ -1.759291886 3.141592654 5.981648506 -35.922055936 0.000000000
+ -1.696460033 3.141592654 8.061789104 -30.179613331 0.000000000
+ -1.633628180 3.141592654 9.763282405 -23.918442499 0.000000000
+ -1.570796327 3.141592654 11.062530189 -17.420478811 0.000000000
+ -1.507964474 3.141592654 11.952767969 -10.938768507 0.000000000
+ -1.445132621 3.141592654 12.442109036 -4.693295212 0.000000000
+ -1.382300768 3.141592654 12.551381568 1.131477376 0.000000000
+ -1.319468915 3.141592654 12.311858609 6.387598660 0.000000000
+ -1.256637061 3.141592654 11.762965499 10.963392886 0.000000000
+ -1.193805208 3.141592654 10.950035308 14.782203406 0.000000000
+ -1.130973355 3.141592654 9.922169964 17.800315396 0.000000000
+ -1.068141502 3.141592654 8.730252990 20.004235551 0.000000000
+ -1.005309649 3.141592654 7.425149089 21.407490515 0.000000000
+ -0.942477796 3.141592654 6.056116150 22.047089723 0.000000000
+ -0.879645943 3.141592654 4.669446595 21.979782893 0.000000000
+ -0.816814090 3.141592654 3.307347270 21.278227592 0.000000000
+ -0.753982237 3.141592654 2.007060268 20.027168186 0.000000000
+ -0.691150384 3.141592654 0.800221146 18.319713994 0.000000000
+ -0.628318531 3.141592654 -0.287554120 16.253791615 0.000000000
+ -0.565486678 3.141592654 -1.236866417 13.928834248 0.000000000
+ -0.502654825 3.141592654 -2.034531584 11.442759282 0.000000000
+ -0.439822972 3.141592654 -2.673398731 8.889274557 0.000000000
+ -0.376991118 3.141592654 -3.152010456 6.355543484 0.000000000
+ -0.314159265 3.141592654 -3.474128184 3.920229647 0.000000000
+ -0.251327412 3.141592654 -3.648146908 1.651932594 0.000000000
+ -0.188495559 3.141592654 -3.686424035 -0.391981749 0.000000000
+ -0.125663706 3.141592654 -3.604547060 -2.166160196 0.000000000
+ -0.062831853 3.141592654 -3.420564280 -3.637662070 0.000000000
+ 0.000000000 3.141592654 -3.154201862 -4.785997054 0.000000000
+ 0.062831853 3.141592654 -2.826089315 -5.602824189 0.000000000
+ 0.125663706 3.141592654 -2.457013798 -6.091340079 0.000000000
+ 0.188495559 3.141592654 -2.067221791 -6.265388735 0.000000000
+ 0.251327412 3.141592654 -1.675784510 -6.148329140 0.000000000
+ 0.314159265 3.141592654 -1.300041058 -5.771699686 0.000000000
+ 0.376991118 3.141592654 -0.955130807 -5.173721001 0.000000000
+ 0.439822972 3.141592654 -0.653623782 -4.397680429 0.000000000
+ 0.502654825 3.141592654 -0.405255122 -3.490242491 0.000000000
+ 0.565486678 3.141592654 -0.216766846 -2.499730098 0.000000000
+ 0.628318531 3.141592654 -0.091857366 -1.474421034 0.000000000
+ 0.691150384 3.141592654 -0.031236407 -0.460903377 0.000000000
+ 0.753982237 3.141592654 -0.032780307 0.497468018 0.000000000
+ 0.816814090 3.141592654 -0.091780062 1.361974062 0.000000000
+ 0.879645943 3.141592654 -0.201272091 2.099755875 0.000000000
+ 0.942477796 3.141592654 -0.352439454 2.684827542 0.000000000
+ 1.005309649 3.141592654 -0.535069263 3.098847721 0.000000000
+ 1.068141502 3.141592654 -0.738050341 3.331625436 0.000000000
+ 1.130973355 3.141592654 -0.949893799 3.381340841 0.000000000
+ 1.193805208 3.141592654 -1.159258156 3.254467856 0.000000000
+ 1.256637061 3.141592654 -1.355460059 2.965392315 0.000000000
+ 1.319468915 3.141592654 -1.528951448 2.535726683 0.000000000
+ 1.382300768 3.141592654 -1.671744343 1.993330473 0.000000000
+ 1.445132621 3.141592654 -1.777765287 1.371054180 0.000000000
+ 1.507964474 3.141592654 -1.843122862 0.705233954 0.000000000
+ 1.570796327 3.141592654 -1.866273745 0.033974221 0.000000000
+ 1.633628180 3.141592654 -1.848075412 -0.604733836 0.000000000
+ 1.696460033 3.141592654 -1.791717000 -1.174998723 0.000000000
+ 1.759291886 3.141592654 -1.702523876 -1.645048795 0.000000000
+ 1.822123739 3.141592654 -1.587636389 -1.989202287 0.000000000
+ 1.884955592 3.141592654 -1.455568919 -2.189690104 0.000000000
+ 1.947787445 3.141592654 -1.315661892 -2.238220300 0.000000000
+ 2.010619298 3.141592654 -1.177446861 -2.137158587 0.000000000
+ 2.073451151 3.141592654 -1.049953127 -1.900183981 0.000000000
+ 2.136283004 3.141592654 -0.940993712 -1.552262785 0.000000000
+ 2.199114858 3.141592654 -0.856478875 -1.128767561 0.000000000
+ 2.261946711 3.141592654 -0.799816799 -0.673550541 0.000000000
+ 2.324778564 3.141592654 -0.771473563 -0.235763067 0.000000000
+ 2.387610417 3.141592654 -0.768778266 0.134805857 0.000000000
+ 2.450442270 3.141592654 -0.786073933 0.394117975 0.000000000
+ 2.513274123 3.141592654 -0.815330986 0.512267060 0.000000000
+ 2.576105976 3.141592654 -0.847357383 0.484139408 0.000000000
+ 2.638937829 3.141592654 -0.873758158 0.342661050 0.000000000
+ 2.701769682 3.141592654 -0.889817149 0.174960928 0.000000000
+ 2.764601535 3.141592654 -0.898495036 0.141801723 0.000000000
+ 2.827433388 3.141592654 -0.915760657 0.500653102 0.000000000
+ 2.890265241 3.141592654 -0.977496866 1.632805884 0.000000000
+ 2.953097094 3.141592654 -1.148247974 4.074950002 0.000000000
+ 3.015928947 3.141592654 -1.532103188 8.555664194 0.000000000
+ 3.078760801 3.141592654 -2.286039404 16.037291025 0.000000000
+ 3.141592654 3.141592654 -3.636077284 0.000000000 0.000000000
diff --git a/regtest/ves/rt-le-2d-legendre-scaled-welltempered/coeffs.data.reference b/regtest/ves/rt-le-2d-legendre-scaled-welltempered/coeffs.data.reference
index d907b8c4e4f108a60913b6980e9ee011453334a3..7cf4dd1af318a9336a1a266d981a6e497061e360 100644
--- a/regtest/ves/rt-le-2d-legendre-scaled-welltempered/coeffs.data.reference
+++ b/regtest/ves/rt-le-2d-legendre-scaled-welltempered/coeffs.data.reference
@@ -116,7 +116,7 @@
#! SET ncoeffs_total 99
#! SET shape_phi2 11
#! SET shape_psi2 9
- 0 0 -0.500000 -0.500000 0
+ 0 0 0.000000 0.000000 0
1 0 -0.371787 -0.371787 1
2 0 -0.248283 -0.248283 2
3 0 0.585684 0.585684 3
@@ -226,7 +226,7 @@
#! SET ncoeffs_total 99
#! SET shape_phi2 11
#! SET shape_psi2 9
- 0 0 -0.750000 -1.000000 0
+ 0 0 0.000000 0.000000 0
1 0 -0.562227 -0.752667 1
2 0 -0.360094 -0.471906 2
3 0 0.877126 1.168568 3
@@ -336,7 +336,7 @@
#! SET ncoeffs_total 99
#! SET shape_phi2 11
#! SET shape_psi2 9
- 0 0 -1.000000 -1.500000 0
+ 0 0 0.000000 0.000000 0
1 0 -0.742956 -1.104413 1
2 0 -0.485384 -0.735964 2
3 0 1.165069 1.740956 3
@@ -446,7 +446,7 @@
#! SET ncoeffs_total 99
#! SET shape_phi2 11
#! SET shape_psi2 9
- 0 0 -1.250000 -2.000000 0
+ 0 0 0.000000 0.000000 0
1 0 -0.947263 -1.560187 1
2 0 -0.562843 -0.795219 2
3 0 1.439445 2.262571 3
@@ -556,7 +556,7 @@
#! SET ncoeffs_total 99
#! SET shape_phi2 11
#! SET shape_psi2 9
- 0 0 -1.500000 -2.500000 0
+ 0 0 0.000000 0.000000 0
1 0 -1.159067 -2.006279 1
2 0 -0.609691 -0.797083 2
3 0 1.675203 2.618234 3
@@ -666,7 +666,7 @@
#! SET ncoeffs_total 99
#! SET shape_phi2 11
#! SET shape_psi2 9
- 0 0 -1.750000 -3.000000 0
+ 0 0 0.000000 0.000000 0
1 0 -1.367429 -2.409238 1
2 0 -0.663872 -0.934779 2
3 0 1.920920 3.149507 3
@@ -776,7 +776,7 @@
#! SET ncoeffs_total 99
#! SET shape_phi2 11
#! SET shape_psi2 9
- 0 0 -2.000000 -3.500000 0
+ 0 0 0.000000 0.000000 0
1 0 -1.596789 -2.972950 1
2 0 -0.642674 -0.515480 2
3 0 2.022539 2.632256 3
@@ -886,7 +886,7 @@
#! SET ncoeffs_total 99
#! SET shape_phi2 11
#! SET shape_psi2 9
- 0 0 -2.250000 -4.000000 0
+ 0 0 0.000000 0.000000 0
1 0 -1.833737 -3.492372 1
2 0 -0.601803 -0.315710 2
3 0 2.111696 2.735789 3
@@ -996,7 +996,7 @@
#! SET ncoeffs_total 99
#! SET shape_phi2 11
#! SET shape_psi2 9
- 0 0 -2.500000 -4.500000 0
+ 0 0 0.000000 0.000000 0
1 0 -2.061360 -3.882348 1
2 0 -0.586473 -0.463836 2
3 0 2.240738 3.273076 3
@@ -1106,7 +1106,7 @@
#! SET ncoeffs_total 99
#! SET shape_phi2 11
#! SET shape_psi2 9
- 0 0 -2.750000 -5.000000 0
+ 0 0 0.000000 0.000000 0
1 0 -2.277420 -4.221962 1
2 0 -0.597062 -0.692359 2
3 0 2.397958 3.812936 3
diff --git a/regtest/ves/rt-le-2d-legendre-scaled-welltempered/colvar.data.reference b/regtest/ves/rt-le-2d-legendre-scaled-welltempered/colvar.data.reference
index 0e03a95fbafdc22e1b0b6bc62eefc56ed2a17caf..a5b7352a1bd3b436ba001821425949434114b875 100644
--- a/regtest/ves/rt-le-2d-legendre-scaled-welltempered/colvar.data.reference
+++ b/regtest/ves/rt-le-2d-legendre-scaled-welltempered/colvar.data.reference
@@ -6,21 +6,21 @@
0.000000 -1.238 0.894 0.000
1.000000 -1.484 1.048 0.000
2.000000 -1.324 0.605 0.000
- 3.000000 -1.334 0.681 9.116
- 4.000000 -1.461 1.392 6.581
- 5.000000 -1.220 0.787 12.759
- 6.000000 -1.388 1.001 14.357
- 7.000000 -1.548 1.345 14.632
- 8.000000 -1.843 1.329 8.841
- 9.000000 -2.242 2.606 -1.473
- 10.000000 -1.148 0.535 14.602
- 11.000000 -1.758 2.075 -2.451
- 12.000000 -1.319 3.100 -7.601
- 13.000000 -2.991 2.899 -1.760
- 14.000000 -1.411 0.003 2.592
- 15.000000 -2.599 2.668 1.844
- 16.000000 -1.461 0.262 10.905
- 17.000000 -1.379 1.158 27.911
- 18.000000 -1.677 0.908 24.163
- 19.000000 -1.524 1.262 28.328
- 20.000000 -1.200 0.953 26.456
+ 3.000000 -1.334 0.681 9.366
+ 4.000000 -1.461 1.392 6.831
+ 5.000000 -1.220 0.787 13.134
+ 6.000000 -1.388 1.001 14.732
+ 7.000000 -1.548 1.345 15.132
+ 8.000000 -1.843 1.329 9.341
+ 9.000000 -2.242 2.606 -0.848
+ 10.000000 -1.148 0.535 15.227
+ 11.000000 -1.758 2.075 -1.701
+ 12.000000 -1.319 3.100 -6.851
+ 13.000000 -2.991 2.899 -0.885
+ 14.000000 -1.411 0.003 3.467
+ 15.000000 -2.599 2.668 2.844
+ 16.000000 -1.461 0.262 11.905
+ 17.000000 -1.379 1.158 29.036
+ 18.000000 -1.677 0.908 25.288
+ 19.000000 -1.524 1.262 29.578
+ 20.000000 -1.200 0.953 27.706
diff --git a/regtest/ves/rt-le-2d-legendre-scaled-welltempered/gradient.data.reference b/regtest/ves/rt-le-2d-legendre-scaled-welltempered/gradient.data.reference
index fcad4ffb7644d9a1c65e0df3dcd8629637dfd9d8..8cf6b53d706454b3b3b4e2a79cf5d891c345eb83 100644
--- a/regtest/ves/rt-le-2d-legendre-scaled-welltempered/gradient.data.reference
+++ b/regtest/ves/rt-le-2d-legendre-scaled-welltempered/gradient.data.reference
@@ -6,7 +6,7 @@
#! SET ncoeffs_total 99
#! SET shape_phi2 11
#! SET shape_psi2 9
- 0 0 0.500000 0
+ 0 0 0.000000 0
1 0 0.371787 1
2 0 0.248283 2
3 0 -0.585684 3
@@ -116,7 +116,7 @@
#! SET ncoeffs_total 99
#! SET shape_phi2 11
#! SET shape_psi2 9
- 0 0 0.500000 0
+ 0 0 0.000000 0
1 0 0.380880 1
2 0 0.223624 2
3 0 -0.582884 3
@@ -226,7 +226,7 @@
#! SET ncoeffs_total 99
#! SET shape_phi2 11
#! SET shape_psi2 9
- 0 0 0.500000 0
+ 0 0 0.000000 0
1 0 0.351787 1
2 0 0.264120 2
3 0 -0.572394 3
@@ -336,7 +336,7 @@
#! SET ncoeffs_total 99
#! SET shape_phi2 11
#! SET shape_psi2 9
- 0 0 0.500000 0
+ 0 0 0.000000 0
1 0 0.456014 1
2 0 0.059980 2
3 0 -0.522038 3
@@ -446,7 +446,7 @@
#! SET ncoeffs_total 99
#! SET shape_phi2 11
#! SET shape_psi2 9
- 0 0 0.500000 0
+ 0 0 0.000000 0
1 0 0.451682 1
2 0 0.011121 2
3 0 -0.365778 3
@@ -556,7 +556,7 @@
#! SET ncoeffs_total 99
#! SET shape_phi2 11
#! SET shape_psi2 9
- 0 0 0.500000 0
+ 0 0 0.000000 0
1 0 0.404205 1
2 0 0.138687 2
3 0 -0.531585 3
@@ -666,7 +666,7 @@
#! SET ncoeffs_total 99
#! SET shape_phi2 11
#! SET shape_psi2 9
- 0 0 0.500000 0
+ 0 0 0.000000 0
1 0 0.583518 1
2 0 -0.381374 2
3 0 0.218866 3
@@ -776,7 +776,7 @@
#! SET ncoeffs_total 99
#! SET shape_phi2 11
#! SET shape_psi2 9
- 0 0 0.500000 0
+ 0 0 0.000000 0
1 0 0.533012 1
2 0 -0.207638 2
3 0 -0.144808 3
@@ -886,7 +886,7 @@
#! SET ncoeffs_total 99
#! SET shape_phi2 11
#! SET shape_psi2 9
- 0 0 0.500000 0
+ 0 0 0.000000 0
1 0 0.391097 1
2 0 0.147440 2
3 0 -0.537364 3
@@ -996,7 +996,7 @@
#! SET ncoeffs_total 99
#! SET shape_phi2 11
#! SET shape_psi2 9
- 0 0 0.500000 0
+ 0 0 0.000000 0
1 0 0.341074 1
2 0 0.228245 2
3 0 -0.539874 3
diff --git a/regtest/ves/rt-le-2d-legendre-scaled-welltempered/targetdist-averages.data.reference b/regtest/ves/rt-le-2d-legendre-scaled-welltempered/targetdist-averages.data.reference
index 6ac011f286d4ff3f09bab65b16faf5629df6b297..5082382f928dc6487eef2786f577a862559ec572 100644
--- a/regtest/ves/rt-le-2d-legendre-scaled-welltempered/targetdist-averages.data.reference
+++ b/regtest/ves/rt-le-2d-legendre-scaled-welltempered/targetdist-averages.data.reference
@@ -6,7 +6,7 @@
#! SET ncoeffs_total 99
#! SET shape_phi2 11
#! SET shape_psi2 9
- 0 0 1.000000 0
+ 0 0 0.500000 0
1 0 0.000000 1
2 0 0.000112 2
3 0 0.000000 3
@@ -116,7 +116,7 @@
#! SET ncoeffs_total 99
#! SET shape_phi2 11
#! SET shape_psi2 9
- 0 0 1.000000 0
+ 0 0 0.500000 0
1 0 0.000000 1
2 0 0.000112 2
3 0 0.000000 3
@@ -226,7 +226,7 @@
#! SET ncoeffs_total 99
#! SET shape_phi2 11
#! SET shape_psi2 9
- 0 0 1.000000 0
+ 0 0 0.500000 0
1 0 -0.004410 1
2 0 -0.002765 2
3 0 0.006888 3
@@ -336,7 +336,7 @@
#! SET ncoeffs_total 99
#! SET shape_phi2 11
#! SET shape_psi2 9
- 0 0 1.000000 0
+ 0 0 0.500000 0
1 0 -0.007749 1
2 0 -0.004650 2
3 0 0.011816 3
@@ -446,7 +446,7 @@
#! SET ncoeffs_total 99
#! SET shape_phi2 11
#! SET shape_psi2 9
- 0 0 1.000000 0
+ 0 0 0.500000 0
1 0 -0.011367 1
2 0 -0.006888 2
3 0 0.017229 3
@@ -556,7 +556,7 @@
#! SET ncoeffs_total 99
#! SET shape_phi2 11
#! SET shape_psi2 9
- 0 0 1.000000 0
+ 0 0 0.500000 0
1 0 -0.015661 1
2 0 -0.008656 2
3 0 0.022933 3
@@ -666,7 +666,7 @@
#! SET ncoeffs_total 99
#! SET shape_phi2 11
#! SET shape_psi2 9
- 0 0 1.000000 0
+ 0 0 0.500000 0
1 0 -0.019844 1
2 0 -0.010043 2
3 0 0.028018 3
@@ -776,7 +776,7 @@
#! SET ncoeffs_total 99
#! SET shape_phi2 11
#! SET shape_psi2 9
- 0 0 1.000000 0
+ 0 0 0.500000 0
1 0 -0.023260 1
2 0 -0.011080 2
3 0 0.032127 3
@@ -886,7 +886,7 @@
#! SET ncoeffs_total 99
#! SET shape_phi2 11
#! SET shape_psi2 9
- 0 0 1.000000 0
+ 0 0 0.500000 0
1 0 -0.026628 1
2 0 -0.011250 2
3 0 0.034459 3
@@ -996,7 +996,7 @@
#! SET ncoeffs_total 99
#! SET shape_phi2 11
#! SET shape_psi2 9
- 0 0 1.000000 0
+ 0 0 0.500000 0
1 0 -0.030156 1
2 0 -0.011007 2
3 0 0.036370 3
@@ -1106,7 +1106,7 @@
#! SET ncoeffs_total 99
#! SET shape_phi2 11
#! SET shape_psi2 9
- 0 0 1.000000 0
+ 0 0 0.500000 0
1 0 -0.034343 1
2 0 -0.011154 2
3 0 0.039442 3
diff --git a/src/ves/LinearBasisSetExpansion.cpp b/src/ves/LinearBasisSetExpansion.cpp
index 343072de9fcf69209db73cbb1f19e2f58229048d..1b4c80a4609ca6703521ab5190f044d96b6d0366 100644
--- a/src/ves/LinearBasisSetExpansion.cpp
+++ b/src/ves/LinearBasisSetExpansion.cpp
@@ -584,7 +584,7 @@ void LinearBasisSetExpansion::calculateTargetDistAveragesFromGrid(const Grid* ta
}
mycomm_.Sum(targetdist_averages);
// the overall constant;
- targetdist_averages[0] = 1.0;
+ targetdist_averages[0] = getBasisSetConstant();
TargetDistAverages() = targetdist_averages;
}