added gold testcase

Test/Au/i_lsms

@@ -0,0 +1,75 @@
+systemid="au"
+system_title = "Gold (FCC) Test for LSMS 3"
+pot_in_type=1
+-- write potential out. Use this only when xRepeat, yRepeat and zRepeat = 1
+pot_out_type=1
+num_atoms=1
+nspin=3
+mtasa=0
+xcFunctional={0,1} -- von Barth Hedin (LSMS_1)
+-- xcFunctional={1,1,17} -- von Barth Hedin (libxc)
+-- xcFunctional={1,1,12} -- Perdew & Wang
+-- xcFunctional={1,20} -- Teter 93
+-- xcFunctional={1,101,130} -- GGA PBE
+
+iprint=0
+default_iprint=-1
+print_node=0
+-- istop="buildKKRMatrix"
+istop="main"
+
+nscf=50
+rmsTolerance=1.e-12
+
+xRepeat=1
+yRepeat=1
+zRepeat=1
+makeTypesUnique=1
+
+-- energyContour = {npts=1,grid=0,ebot=-0.2,etop=0.0,eitop=0.825,eibot=0.1}
+-- energyContour = {npts=11,grid=2,ebot=-0.3,etop=0.0,eitop=0.825,eibot=0.025,maxGroupSize=5}
+energyContour = {npts=25,grid=2,ebot=-0.5,etop=0.0,eitop=0.825,eibot=0.0025}
+
+a = 7.7067
+
+bravais = {}
+bravais[1]={0.5*a,0.5*a,0}
+bravais[2]={0,0.5*a,0.5*a}
+bravais[3]={0.5*a,0,0.5*a}
+
+site_default={lmax=3,rLIZ=12.5,rsteps={89.5,91.5,93.2,99.9},atom="Au",Z=79,Zc=46,Zs=22,Zv=11,rad=2}
+
+-- Possible choices of mixing parameters
+-- quantity  : charge, potential, moment_magnitude, moment_direction, noQuantity
+-- algorithm : simple, broyden, noAlgorithm
+-- mixing = { {quantity = "charge", algorithm = "simple", mixing_parameter = 0.05} }
+-- mixing = { {quantity = "potential", algorithm = "simple", mixing_parameter = 0.05} }
+-- mixing = { {quantity = "potential", algorithm = "broyden", mixing_parameter = 0.05}, {quantity = "moment_magnitude", algorithm = "noAlgorithm", mixing_parameter = 0.01} } 
+mixing = { {quantity = "potential", algorithm = "broyden", mixing_parameter = 0.05} }
+
+numberOfMixQuantities = 0
+for k,v in pairs(mixing) do
+  numberOfMixQuantities = numberOfMixQuantities + 1
+end
+
+--[[
+print("Site defaults:")
+for k,v in pairs(site_default) do
+  print(k," : ",v)
+end
+--]]
+
+site = {}
+for i =1,num_atoms do site[i]={} end
+
+site[1].pos={0,0,0}
+site[1].evec={0,0,1}
+
+-- set site defaults
+for i =1,num_atoms do
+  for k,v in pairs(site_default) do
+    if(site[i][k]==nil) then site[i][k]=v end
+  end
+end
+
+