def init_gpaw(self, **kw):
""" Use the data from a GPAW LCAO calculations as input to initialize system variables. """
try:
import ase
import gpaw
except:
raise ValueError("ASE and GPAW must be installed for using system_vars_gpaw")
from pyscf.nao.m_system_vars_gpaw import system_vars_gpaw
return system_vars_gpaw(self, **kw)
def init_gpaw(self, **kw):
""" Use the data from a GPAW LCAO calculations as input to initialize system variables. """
try:
import ase
import gpaw
except:
raise ValueError(
"ASE and GPAW must be installed for using system_vars_gpaw")
from pyscf.nao.m_system_vars_gpaw import system_vars_gpaw
return system_vars_gpaw(self, **kw)
def init_gpaw(self, calc, **kw):
"""
use the data from a GPAW LCAO calculations as input to
initialize system variables.
Input parameters:
-----------------
calc: GPAW calculator
label (optional, string): label used for the calculations
chdir (optional, string): path to the directory in which are stored the
data from gpaw
kw (optional, dict): dictionary of optional arguments
We may need a list of optional arguments!
Example:
--------
from ase import Atoms
from gpaw import GPAW
fname = os.path.dirname(os.path.abspath(__file__))+'/h2o.gpw'
if os.path.isfile(fname):
# Import data from a previous gpaw calculations
calc = GPAW(fname, txt=None) # read previous calculation if the file exists
else:
# Run first gpaw to initialize the calculator
from gpaw import PoissonSolver
atoms = Atoms('H2O', positions=[[0.0,-0.757,0.587], [0.0,+0.757,0.587], [0.0,0.0,0.0]])
atoms.center(vacuum=3.5)
convergence = {'density': 1e-7} # Increase accuracy of density for ground state
poissonsolver = PoissonSolver(eps=1e-14, remove_moment=1 + 3) # Increase accuracy of Poisson Solver and apply multipole corrections up to l=1
calc = GPAW(basis='dzp', xc='LDA', h=0.3, nbands=23, convergence=convergence, poissonsolver=poissonsolver, mode='lcao', txt=None) # nbands must be equal to norbs (in this case 23)
atoms.set_calculator(calc)
atoms.get_potential_energy() # Do SCF the ground state
calc.write(fname, mode='all') # write DFT output
from pyscf.nao import system_vars_c
sv = system_vars_c().init_gpaw(calc)
"""
try:
import ase
import gpaw
except:
raise ValueError(
"ASE and GPAW must be installed for using system_vars_gpaw")
from pyscf.nao.m_system_vars_gpaw import system_vars_gpaw
return system_vars_gpaw(self, gpaw=calc, **kw)
def init_gpaw(self, calc, **kw):
"""
use the data from a GPAW LCAO calculations as input to
initialize system variables.
Input parameters:
-----------------
calc: GPAW calculator
label (optional, string): label used for the calculations
chdir (optional, string): path to the directory in which are stored the
data from gpaw
kw (optional, dict): dictionary of optional arguments
We may need a list of optional arguments!
Example:
--------
from ase import Atoms
from gpaw import GPAW
fname = os.path.dirname(os.path.abspath(__file__))+'/h2o.gpw'
if os.path.isfile(fname):
# Import data from a previous gpaw calculations
calc = GPAW(fname, txt=None) # read previous calculation if the file exists
else:
# Run first gpaw to initialize the calculator
from gpaw import PoissonSolver
atoms = Atoms('H2O', positions=[[0.0,-0.757,0.587], [0.0,+0.757,0.587], [0.0,0.0,0.0]])
atoms.center(vacuum=3.5)
convergence = {'density': 1e-7} # Increase accuracy of density for ground state
poissonsolver = PoissonSolver(eps=1e-14, remove_moment=1 + 3) # Increase accuracy of Poisson Solver and apply multipole corrections up to l=1
calc = GPAW(basis='dzp', xc='LDA', h=0.3, nbands=23, convergence=convergence, poissonsolver=poissonsolver, mode='lcao', txt=None) # nbands must be equal to norbs (in this case 23)
atoms.set_calculator(calc)
atoms.get_potential_energy() # Do SCF the ground state
calc.write(fname, mode='all') # write DFT output
from pyscf.nao import system_vars_c
sv = system_vars_c().init_gpaw(calc)
"""
try:
import ase
import gpaw
except:
raise ValueError("ASE and GPAW must be installed for using system_vars_gpaw")
from pyscf.nao.m_system_vars_gpaw import system_vars_gpaw
return system_vars_gpaw(self, gpaw=calc, **kw)