Esempio n. 1
0
from __future__ import print_function
from numpy import around
from gpaw import GPAW
from gpaw.wannier import LocFun

calc = GPAW('CO.gpw', txt=None)
locfun = LocFun()
locfun.localize(calc, M=8, ortho=True, verbose=True)
print(around(locfun.U_nn, 1))

# non ortho
#        O_s  O_py O_pz O_px C_s  C_py C_pz C_px
# s1  [[-0.9  0.   0.4  0.  -0.5  0.  -0.5  0. ]
# s2   [ 0.5  0.   0.8  0.  -0.6  0.  -0.2  0. ]
# pi   [ 0.  -0.4  0.   0.7  0.  -0.3  0.   0.5]
# pi   [ 0.  -0.7  0.  -0.4  0.  -0.5  0.  -0.3]
# s3   [ 0.   0.   0.4  0.   0.6  0.  -0.8  0. ]
# pi*  [ 0.  -0.2  0.  -0.5  0.   0.2  0.   0.8]
# pi*  [ 0.  -0.5  0.   0.2  0.   0.8  0.  -0.2]
# s4   [-0.2  0.  -0.1  0.  -0.2 -0.   0.2  0. ]]

# ortho
#        O_s  O_py O_pz O_px C_s  C_py C_pz C_px
# s1  [[-0.7  0.   0.1  0.  -0.5  0.  -0.4  0. ]
# s2   [ 0.5  0.   0.7  0.  -0.5  0.  -0.1  0. ]
# pi   [ 0.  -0.4  0.   0.7  0.  -0.3  0.   0.5]
# pi   [ 0.  -0.7  0.  -0.4  0.  -0.5  0.  -0.3]
# s3   [-0.1  0.   0.5  0.   0.7  0.  -0.5  0. ]
# pi*  [ 0.  -0.2  0.  -0.5  0.   0.2  0.   0.8]
# pi*  [ 0.  -0.5  0.   0.2  0.   0.8  0.  -0.2]
# s4   [-0.5  0.   0.5  0.   0.2  0.   0.7  0. ]]
Esempio n. 2
0
from numpy import around
from gpaw import GPAW
from gpaw.wannier import LocFun

calc = GPAW('CO.gpw', txt=None)
locfun = LocFun()
locfun.localize(calc, M=8, ortho=True, verbose=True)
print around(locfun.U_nn, 1)

# non ortho
#        O_s  O_py O_pz O_px C_s  C_py C_pz C_px
# s1  [[-0.9  0.   0.4  0.  -0.5  0.  -0.5  0. ]
# s2   [ 0.5  0.   0.8  0.  -0.6  0.  -0.2  0. ]
# pi   [ 0.  -0.4  0.   0.7  0.  -0.3  0.   0.5]
# pi   [ 0.  -0.7  0.  -0.4  0.  -0.5  0.  -0.3]
# s3   [ 0.   0.   0.4  0.   0.6  0.  -0.8  0. ]
# pi*  [ 0.  -0.2  0.  -0.5  0.   0.2  0.   0.8]
# pi*  [ 0.  -0.5  0.   0.2  0.   0.8  0.  -0.2]
# s4   [-0.2  0.  -0.1  0.  -0.2 -0.   0.2  0. ]]

# ortho
#        O_s  O_py O_pz O_px C_s  C_py C_pz C_px
# s1  [[-0.7  0.   0.1  0.  -0.5  0.  -0.4  0. ]
# s2   [ 0.5  0.   0.7  0.  -0.5  0.  -0.1  0. ]
# pi   [ 0.  -0.4  0.   0.7  0.  -0.3  0.   0.5]
# pi   [ 0.  -0.7  0.  -0.4  0.  -0.5  0.  -0.3]
# s3   [-0.1  0.   0.5  0.   0.7  0.  -0.5  0. ]
# pi*  [ 0.  -0.2  0.  -0.5  0.   0.2  0.   0.8]
# pi*  [ 0.  -0.5  0.   0.2  0.   0.8  0.  -0.2]
# s4   [-0.5  0.   0.5  0.   0.2  0.   0.7  0. ]]
Esempio n. 3
0
from ase import *
from gpaw import *
from gpaw.coulomb import get_vxc, HF
from gpaw.wannier import LocFun

if not os.path.isfile('H2O.gpw'):
    calc = GPAW(nbands=9)
    atoms = molecule('H2O', calculator=calc)
    atoms.center(vacuum=2.4)
    atoms.get_potential_energy()
    calc.write('H2O.gpw', mode='all')

atoms, calc = restart('H2O.gpw', txt=None)
calc.initialize_positions()
calc.hamiltonian.poisson.initialize()

locfun = LocFun()
locfun.localize(calc, ortho=True)
H = locfun.get_hamiltonian(calc)
U = locfun.U_nn
xc = get_vxc(calc, spin=0, U=U)

hf = HF(calc)
F = hf.apply(calc, 0)
Fcore = np.zeros((calc.wfs.nbands, calc.wfs.nbands), float)
hf.atomic_val_core(calc, Fcore, u=0)
Fcore *= Hartree

os.remove('H2O.gpw')