Merge branch 'develop' into fix_samples

nexus/examples/qmcpack/pseudopotentials/H.BFD.upf

@@ -1 +0,0 @@
-../../../../pseudopotentials/BFD/H.BFD.upf

nexus/examples/qmcpack/pseudopotentials/H.BFD.xml

@@ -1 +0,0 @@
-../../../../pseudopotentials/BFD/H.BFD.xml

pseudopotentials/BFD/Al.BFD.gamess

@@ -1,9 +0,0 @@
-Al-QMC GEN 10 2
-3
-3.00000000 1 3.07301275
-9.21903825 3 9.97055633
--9.65888637 2 2.64134660
-1
-17.16680112 2 1.87284747
-1
-14.22120694 2 1.79397208

pseudopotentials/BFD/Ar.BFD.gamess

@@ -1,9 +0,0 @@
-Ar-QMC GEN 10 2
-3
-8.00000000 1 3.09403094
-24.75224749 3 6.53700323
--20.38446872 2 3.35769859
-1
-30.67006675 2 3.68203169
-1
-20.84338017 2 3.45735664

pseudopotentials/BFD/As.BFD.gamess

@@ -1,11 +0,0 @@
-As-QMC GEN 28 3
-3
-5.00000000 1 1.21796059
-6.08980295 3 9.96302171
--14.92625816 2 1.86158567
-1
-73.75553709 2 3.54546456
-1
-68.03580909 2 3.28664249
-1
-23.32540737 2 1.95862616

pseudopotentials/BFD/At.BFD.gamess

@@ -1,13 +0,0 @@
-At-QMC GEN 78 4
-3
-7.00000000 1 1.03089969
-7.21629781 3 3.69262441
--29.19452905 2 1.45693225
-1
-128.68209352 2 2.56609159
-1
-119.35613288 2 2.15280178
-1
-80.33152157 2 1.37630746
-1
-80.58962589 2 1.47835294

pseudopotentials/BFD/B.BFD.gamess

@@ -1,7 +0,0 @@
-B-QMC GEN 2 1
-3
-3.00000000 1 5.40423964
-16.21271892 3 5.71678458
--11.86640633 2 4.48974455
-1
-15.49737620 2 3.43781634

pseudopotentials/BFD/Ba.BFD.gamess

@@ -1,11 +0,0 @@
-Ba-QMC GEN 54 3
-3
-2.00000000 1 4.56523866
-9.13047731 3 3.44590138
--11.09995006 2 0.73875795
-1
-84.60641087 2 0.87685449
-1
-42.41929187 2 0.55569714
-1
-35.35527943 2 1.68654278

pseudopotentials/BFD/Be.BFD.gamess

@@ -1,7 +0,0 @@
-Be-QMC GEN 2 1
-3
-2.00000000 1 4.58686001
-9.17372003 3 2.29371778
--8.12599146 2 2.10401964
-1
-14.90499810 2 2.71723988

pseudopotentials/BFD/Bi.BFD.gamess

@@ -1,13 +0,0 @@
-Bi-QMC GEN 78 4
-3
-5.00000000 1 1.32337887
-6.61689433 3 3.57500194
--25.11872438 2 1.26988106
-1
-121.69346942 2 2.17897203
-1
-114.36404033 2 1.85248885
-1
-59.32816833 2 1.10815262
-1
-55.59430794 2 1.13749297

pseudopotentials/BFD/Br.BFD.gamess

@@ -1,11 +0,0 @@
-Br-QMC GEN 28 3
-3
-7.00000000 1 1.86793881
-13.07557164 3 5.30536536
--18.79056037 2 3.32134623
-1
-88.58537968 2 5.17694821
-1
-79.43718432 2 4.80714881
-1
-29.35463757 2 3.03534088

pseudopotentials/BFD/C.BFD.gamess

@@ -1,7 +0,0 @@
-C-QMC GEN 2 1
-3
-4.00000000 1 8.35973821
-33.43895285 3 4.48361888
--19.17537323 2 3.93831258
-1
-22.55164191 2 5.02991637

pseudopotentials/BFD/Ca.BFD.gamess

@@ -1,9 +0,0 @@
-Ca-QMC GEN 18 2
-3
-2.00000000 1 5.46886760
-10.93773521 3 3.45174786
--7.42323874 2 0.93761419
-1
-34.65752096 2 1.08463527
-1
-34.12044224 2 0.91231229

pseudopotentials/BFD/Cl.BFD.gamess

@@ -1,9 +0,0 @@
-Cl-QMC GEN 10 2
-3
-7.00000000 1 2.41079533
-16.87556731 3 5.29139158
--18.80917558 2 2.91105513
-1
-28.59107316 2 3.34528827
-1
-19.37583724 2 3.12408551

pseudopotentials/BFD/Co.BFD.gamess

@@ -1,9 +0,0 @@
-Co-QMC_SC GEN 10 2
-3
-17.00000000 1 4.18819322
-71.19928469 3 4.42968808
--77.65278252 2 4.39800669
-1
-113.90484511 2 10.86075441
-1
-56.10698766 2 9.05202771

pseudopotentials/BFD/Cr.BFD.gamess

@@ -1,9 +0,0 @@
-Cr-QMC_SC GEN 10 2
-3
-14.00000000 1 2.94337662
-41.20727267 3 3.40750349
--55.51413840 2 3.33587110
-1
-103.26274052 2 9.14231779
-1
-45.80124572 2 7.21220771

pseudopotentials/BFD/Cs.BFD.gamess

@@ -1,11 +0,0 @@
-Cs-QMC GEN 54 3
-3
-1.00000000 1 4.56591654
-4.56591654 3 3.44071226
--10.05901330 2 0.53597632
-1
-80.60678398 2 0.75497262
-1
-38.41951903 2 0.45697820
-1
-34.36421109 2 1.21638889

pseudopotentials/BFD/Cu.BFD.gamess

@@ -1,9 +0,0 @@
-Cu-QMC_SC GEN 10 2
-3
-19.00000000 1 6.25149628
-118.77842940 3 6.72725326
--105.89982403 2 6.61024592
-1
-127.35069424 2 12.36568715
-1
-71.22984900 2 11.16072939

pseudopotentials/BFD/F.BFD.gamess

@@ -1,7 +0,0 @@
-F-QMC GEN 2 1
-3
-7.00000000 1 11.39210685
-79.74474797 3 10.74911370
--49.45159098 2 10.45120693
-1
-50.25646328 2 11.30345826

pseudopotentials/BFD/Fe.BFD.gamess

@@ -1,9 +0,0 @@
-Fe-QMC_SC GEN 10 2
-3
-16.00000000 1 3.72075632
-59.53210107 3 3.92321272
--68.75847841 2 3.89595440
-1
-112.92561163 2 10.42343546
-1
-52.55882759 2 8.41664076

pseudopotentials/BFD/Ga.BFD.gamess

@@ -1,11 +0,0 @@
-Ga-QMC GEN 28 3
-3
-3.00000000 1 1.22544253
-3.67632759 3 5.71065133
--11.23828733 2 1.33931968
-1
-57.88512249 2 2.48772664
-1
-43.67871044 2 2.12489462
-1
-17.97137628 2 1.27124173

pseudopotentials/BFD/Ge.BFD.gamess

@@ -1,11 +0,0 @@
-Ge-QMC GEN 28 3
-3
-4.00000000 1 1.88492329
-7.53969315 3 9.98137268
--13.13622589 2 1.98008364
-1
-61.26369269 2 3.03315885
-1
-55.52495744 2 2.76564031
-1
-23.49168485 2 1.66026543

pseudopotentials/BFD/H.BFD.gamess

@@ -1,5 +0,0 @@
-H-QMC GEN 0 0
-3
-1.00000000 1 4.47692410
-4.47692410 3 2.97636451
--4.32112340 2 3.01841596

pseudopotentials/BFD/He.BFD.gamess

@@ -1,5 +0,0 @@
-He-QMC GEN 0 0
-3
-2.00000000 1 9.84368811
-19.68737622 3 10.94516233
--17.20570338 2 12.03715264

pseudopotentials/BFD/I.BFD.gamess

@@ -1,11 +0,0 @@
-I-QMC GEN 46 3
-3
-7.00000000 1 1.01780923
-7.12466460 3 3.60136147
--29.18419372 2 1.68345378
-1
-108.68417388 2 2.80278521
-1
-99.35380694 2 2.51494051
-1
-41.32653157 2 1.56672279

pseudopotentials/BFD/In.BFD.gamess

@@ -1,11 +0,0 @@
-In-QMC GEN 46 3
-3
-3.00000000 1 0.84508372
-2.53525117 3 5.66019931
--7.66579852 2 0.85764327
-1
-58.16918845 2 1.87837596
-1
-43.63891951 2 1.51547534
-1
-17.93363847 2 0.83917399

pseudopotentials/BFD/K.BFD.gamess

@@ -1,9 +0,0 @@
-K-QMC GEN 18 2
-3
-1.00000000 1 5.46842198
-5.46842198 3 3.45438113
--7.43169289 2 0.86173842
-1
-34.84862909 2 0.98715169
-1
-33.69024309 2 0.75016011

pseudopotentials/BFD/Kr.BFD.gamess

@@ -1,11 +0,0 @@
-Kr-QMC GEN 28 3
-3
-8.00000000 1 1.72397711
-13.79181690 3 6.70510242
--22.77215308 2 2.75463922
-1
-92.78570269 2 4.85045356
-1
-80.37767796 2 4.52350391
-1
-31.36172413 2 3.04556109

pseudopotentials/BFD/Li.BFD.gamess

@@ -1,7 +0,0 @@
-Li-QMC GEN 2 1
-3
-1.00000000 1 5.41040609
-5.41040609 3 2.70520138
--4.60151975 2 2.07005488
-1
-7.09172172 2 1.34319829

pseudopotentials/BFD/Mg.BFD.gamess

@@ -1,9 +0,0 @@
-Mg-QMC GEN 10 2
-3
-2.00000000 1 4.48537898
-8.97075796 3 2.24268949
--7.72153408 2 1.59710474
-1
-15.07848048 2 1.57188656
-1
-12.37888383 2 1.42757357

pseudopotentials/BFD/Mn.BFD.gamess

@@ -1,9 +0,0 @@
-Mn-QMC_SC GEN 10 2
-3
-15.00000000 1 3.29524605
-49.42869068 3 3.61599152
--61.66925169 2 3.57405761
-1
-112.85037953 2 9.99154195
-1
-49.18832867 2 7.80925218

pseudopotentials/BFD/N.BFD.gamess

@@ -1,7 +0,0 @@
-N-QMC GEN 2 1
-3
-5.00000000 1 9.23501007
-46.17505034 3 7.66830008
--30.18893534 2 7.34486070
-1
-31.69720409 2 6.99536540

pseudopotentials/BFD/Na.BFD.gamess

@@ -1,9 +0,0 @@
-Na-QMC GEN 10 2
-3
-1.00000000 1 5.35838717
-5.35838717 3 3.67918975
--2.07764789 2 1.60507673
-1
-10.69640234 2 1.32389367
-1
-10.11238853 2 1.14052020

pseudopotentials/BFD/Ne.BFD.gamess

@@ -1,7 +0,0 @@
-Ne-QMC GEN 2 1
-3
-8.00000000 1 10.74945199
-85.99561593 3 10.19801460
--56.79004456 2 10.18694048
-1
-55.11144535 2 12.85042963

pseudopotentials/BFD/Ni.BFD.gamess

@@ -1,9 +0,0 @@
-Ni-QMC_SC GEN 10 2
-3
-18.00000000 1 4.22878924
-76.11820629 3 4.46202418
--82.85330412 2 4.44960456
-1
-120.84003628 2 11.62700064
-1
-58.54148726 2 9.57327085

pseudopotentials/BFD/O.BFD.gamess

@@ -1,7 +0,0 @@
-O-QMC GEN 2 1
-3
-6.00000000 1 9.29793903
-55.78763416 3 8.86492204
--38.81978498 2 8.62925665
-1
-38.41914135 2 8.71924452

pseudopotentials/BFD/P.BFD.gamess

@@ -1,9 +0,0 @@
-P-QMC GEN 10 2
-3
-5.00000000 1 2.02622810
-10.13114051 3 9.95970113
--14.94375088 2 2.74841795
-1
-23.62479480 2 2.60470698
-1
-18.18547203 2 2.54957900

pseudopotentials/BFD/Pb.BFD.gamess

@@ -1,13 +0,0 @@
-Pb-QMC GEN 78 4
-3
-4.00000000 1 1.33905502
-5.35622008 3 3.57680327
--25.11165802 2 1.08584447
-1
-121.69447681 2 1.89957262
-1
-114.36466627 2 1.64009233
-1
-49.32959048 2 0.93051806
-1
-45.59434323 2 1.07638351

pseudopotentials/BFD/Po.BFD.gamess

@@ -1,13 +0,0 @@
-Po-QMC GEN 78 4
-3
-6.00000000 1 1.12915012
-6.77490072 3 3.57645639
--27.15687722 2 1.43566151
-1
-123.68767392 2 2.45166968
-1
-116.36047985 2 2.06261668
-1
-81.32822758 2 1.28212112
-1
-80.59441478 2 1.32883356

pseudopotentials/BFD/Rb.BFD.gamess

@@ -1,11 +0,0 @@
-Rb-QMC GEN 36 3
-3
-1.00000000 1 4.38377252
-4.38377252 3 3.19763054
--14.25890642 2 0.92493011
-1
-120.87192624 2 1.14964523
-1
-110.02656159 2 0.75675227
-1
-22.44443305 2 1.97938422

pseudopotentials/BFD/Rn.BFD.gamess

@@ -1,13 +0,0 @@
-Rn-QMC GEN 78 4
-3
-8.00000000 1 1.09138091
-8.73104728 3 3.03187023
--29.28994938 2 1.65026568
-1
-128.63606138 2 2.92260183
-1
-119.39674828 2 2.42144059
-1
-80.33096401 2 1.49781359
-1
-80.58961959 2 1.47976575

pseudopotentials/BFD/S.BFD.gamess

@@ -1,9 +0,0 @@
-S-QMC GEN 10 2
-3
-6.00000000 1 2.42178462
-14.53070769 3 6.74148698
--17.52965289 2 3.06094751
-1
-25.99260928 2 2.94272173
-1
-18.93356489 2 2.84566981

pseudopotentials/BFD/Sb.BFD.gamess

@@ -1,11 +0,0 @@
-Sb-QMC GEN 46 3
-3
-5.00000000 1 0.74773404
-3.73867018 3 5.79307847
--13.88202267 2 1.07909250
-1
-57.56076138 2 2.04356327
-1
-43.88817098 2 1.70062095
-1
-17.82275877 2 1.00414410

pseudopotentials/BFD/Sc.BFD.gamess

@@ -1,9 +0,0 @@
-Sc-QMC_SC GEN 10 2
-3
-11.00000000 1 1.64916555
-18.14082106 3 3.06833288
--35.19310566 2 2.41985389
-1
-97.62913482 2 7.60319353
-1
-33.97033635 2 5.31121835