Add Li2 example with local GTH potential

examples/Li2GTH/README

@@ -0,0 +1,5 @@
+#Run MGmol
+mpirun -np 4 mgmol-opt -c davidson.cfg -i li2.xyz > davidson.out
+
+#extract visit files from HDF5 file
+python read_hdf5.py -bov li2.h5 Vtotal

examples/Li2GTH/davidson.cfg

@@ -0,0 +1,40 @@
+verbosity=2
+xcFunctional=PBE
+FDtype=4th
+[Mesh]
+nx=96
+ny=96
+nz=96
+[Domain]
+ox=-9.
+oy=-9.
+oz=-9.
+lx=18.
+ly=18.
+lz=18.
+[Potentials]
+pseudopotential=pseudo.Li_GTH_PBE
+[Poisson]
+solver=CG
+[Run]
+type=QUENCH
+[Quench]
+solver=Davidson
+max_steps=200
+atol=1.e-8
+preconditioner_num_levels=3
+[Orbitals]
+nempty=2
+initial_type=random
+temperature=300.
+[ProjectedMatrices]
+solver=exact
+[DensityMatrix]
+nb_inner_it=1
+mixing=1.
+[Restart]
+output_level=3
+output_filename=li2.h5
+output_type=single_file
+[Coloring]
+scope=global

examples/Li2GTH/li2.xyz

@@ -0,0 +1,4 @@
+2
+Experimental geometry (Menconi and Tozer, Chem. Phys. Lett. 2002)
+Li  1.3365 0.0 0.0
+Li -1.3365 0.0 0.0

potentials/pseudo.Li_GTH_PBE

@@ -0,0 +1,332 @@
+# Goedecker, Teter, Hutter, Phys. rev. B 54 (3), 1996
+# Parameters from M. Krack, Theor. Chem. Acc. 114, 2005
+# Short description of the species type. One line only!
+LithiumGTH_PBE
+#
+White
+#radii of balls and covalent bonds
+0.4 1.0
+# Nlcc flag
+0
+# Atomic number
+3
+# Atomic mass
+3.0
+# Number of valence electrons
+3.0
+# Gaussian core charge parameter rc
+1.
+# Number of potentials
+1
+# l-value for state which is local
+0 0
+# Local potential radius
+3.
+# Non-local potential radius
+3.
+# number of points in radial grid
+301
+# log mesh parameter
+0.
+# radial grid, reference state, and potential for l=0
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