diff --git a/examples/boundary_comp.py b/examples/boundary_comp.py index 3d6a4a2b..8f18088e 100644 --- a/examples/boundary_comp.py +++ b/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"] diff --git a/examples/func_compare.py b/examples/func_compare.py index 25635e59..a5d506a2 100644 --- a/examples/func_compare.py +++ b/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)) diff --git a/examples/pressure_calc.py b/examples/pressure_calc.py index 4a12f26f..065d6f0d 100755 --- a/examples/pressure_calc.py +++ b/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 diff --git a/examples/simple.py b/examples/simple.py index 0296dd0b..4e93a9d7 100755 --- a/examples/simple.py +++ b/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})