Update nmax values in examples (#104)

* Make nmax much smaller in examples due to improved diagonalization routine

* Change `config.numcores` back to -1

examples/boundary_comp.py

@@ -16,7 +16,7 @@
 
 # compute the total energy
 dirichlet_out = model.CalcEnergy(
-    25, 4, grid_params={"ngrid": 1000}, scf_params={"mixfrac": 0.7}
+    4, 4, grid_params={"ngrid": 1000}, scf_params={"mixfrac": 0.7}
 )
 energy_dirichlet = dirichlet_out["energy"]
 

examples/func_compare.py

@@ -15,7 +15,7 @@
 model = models.ISModel(atom, xfunc_id="lda_x", cfunc_id="lda_c_pw", spinpol=True)
 
 # compute the total energy
-lda_out = model.CalcEnergy(20, 3, scf_params={"mixfrac": 0.6})
+lda_out = model.CalcEnergy(2, 2, scf_params={"mixfrac": 0.6})
 energy_lda = lda_out["energy"]
 
 # now change the exchange and correlation functionals
@@ -26,7 +26,7 @@
 print(model.info)
 
 # compute the total energy again
-clmb_out = model.CalcEnergy(20, 3)
+clmb_out = model.CalcEnergy(2, 2)
 energy_clmb = clmb_out["energy"]
 
 print("Total free energy with LDA :" + str(energy_lda.F_tot))

examples/pressure_calc.py

@@ -20,10 +20,9 @@
 
 # compute the total energy
 # define the number of levels to scan for
-# note that nmax should be much greater than the actual levels interested in
-# and should be tested for convergence
-nmax = 40
-lmax = 3
+# test these nos for convergence
+nmax = 2
+lmax = 2
 scf_output = model.CalcEnergy(nmax, lmax, grid_params={"ngrid": 2000})
 
 # with the energy output compute the pressure

examples/simple.py

@@ -18,10 +18,8 @@
 model = models.ISModel(He, bc="neumann")
 
 # compute the total energy
-# define the number of levels to scan for
-# note that nmax should be much greater than the actual levels interested in
-# and should be tested for convergence
-nmax = 20
+# define the number of levels to scan for, should be tested for convergence
+nmax = 2
 lmax = 2
 output = model.CalcEnergy(nmax, lmax, grid_params={"ngrid": 1000})