# load point charges
fname = "pc.xyz"
if world.rank == 0:
f = open("i" + fname, "w")
print(
"""1
X 0 0 100 -0.5""",
file=f,
)
f.close()
world.barrier()
ex = PointCharges()
ex.read("i" + fname)
ex.write("o" + fname)
convergence = {"eigenstates": 1.0e-4 * 40 * 1.5 ** 3, "density": 1.0e-2, "energy": 0.1}
# without potential
if True:
if txt:
print("\n################## no potential")
c00 = GPAW(h=0.3, nbands=-1, convergence=convergence, txt=txt)
c00.calculate(H2)
eps00_n = c00.get_eigenvalues()
# 0 potential
if True:
if txt:
txt = None
#txt = '-'
# load point charges
fname = 'pc.xyz'
if world.rank == 0:
f = open('i' + fname, 'w')
print("""1
X 0 0 100 -0.5""", file=f)
f.close()
world.barrier()
ex = PointCharges()
ex.read('i' + fname)
ex.write('o' + fname)
convergence = {
'eigenstates': 1.e-4 * 40 * 1.5**3,
'density': 1.e-2,
'energy': 0.1
}
# without potential
if True:
if txt:
print('\n################## no potential')
c00 = GPAW(h=0.3, nbands=-1, convergence=convergence, txt=txt)
c00.calculate(H2)
eps00_n = c00.get_eigenvalues()
cell=(a,a,c), pbc=False)
print at, 'dimer'
nelectrons = 2 * H2[0].number
txt = None
#txt = '-'
# load point charges
fname = 'pc.xyz'
f = open('i' + fname, 'w')
print >> f, """1
X 0 0 100 -0.5"""
f.close()
ex = PointCharges()
ex.read('i' + fname)
ex.write('o' + fname)
convergence = {'eigenstates':1.e-4, 'density':1.e-2, 'energy':0.1}
# without potential
if True:
if txt:
print '\n################## no potential'
c00 = GPAW(h=0.3, nbands=-1,
convergence=convergence,
txt=txt)
c00.calculate(H2)
eps00_n = c00.get_eigenvalues()
# 0 potential
