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()
import numpy as np from ase import * from gpaw.cluster import Cluster from gpaw.point_charges import PointCharges # I/O, translate # old Cmdft style fCmdft = 'PC_info' f = open(fCmdft, 'w') print >> f, """0.4 -3.0 0 0 -4 1.5 0 0 4. """ f.close() pc = PointCharges(fCmdft) assert (len(pc) == 2) assert (pc.charge() == -1.5) fxyz = 'pc.xyz' pc.write(fxyz) shift = np.array([0.2, 0.6, 2.8]) pc.translate(shift) pc2 = PointCharges(fxyz) for p1, p2 in zip(pc, pc2): assert (np.sum(p1.position - shift - p2.position) < 1e-6)
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 if True:
# 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: print("\n################## 0 potential")
import numpy as np from ase import * from gpaw.cluster import Cluster from gpaw.point_charges import PointCharges # I/O, translate # old Cmdft style fCmdft='PC_info' f = open(fCmdft, 'w') print >> f, """0.4 -3.0 0 0 -4 1.5 0 0 4. """ f.close() pc = PointCharges(fCmdft) assert(len(pc) == 2) assert(pc.charge() == -1.5) fxyz='pc.xyz' pc.write(fxyz) shift = np.array([0.2, 0.6, 2.8]) pc.translate(shift) pc2 = PointCharges(fxyz) for p1, p2 in zip(pc, pc2): assert(np.sum(p1.position - shift - p2.position) < 1e-6)