def shiftxc(calc, xc, energy_only=False):
if isinstance(xc, str):
xc = XCFunctional(xc, calc.wfs.nspins)
elif isinstance(xc, dict):
xc = XCFunctional(xc.copy(), calc.wfs.nspins)
xc.set_non_local_things(calc.density, calc.hamiltonian, calc.wfs,
calc.atoms, energy_only=energy_only)
calc.hamiltonian.xc.set_functional(xc)
calc.hamiltonian.xc.set_positions(
calc.atoms.get_scaled_positions() % 1.0)
for setup in calc.wfs.setups:
setup.xc_correction.xc.set_functional(xc)
if xc.mgga:
setup.xc_correction.initialize_kinetic(setup.data)
def gen(symbol, xcname):
g = Generator(symbol, xcname, scalarrel=True, nofiles=True)
g.run(exx=True, **parameters[symbol])
files.append('%s.%s' % (symbol, XCFunctional(xcname).get_name()))
A[:, 1] = r[gc - 2:gc + 2]**2
A[:, 2] = A[:, 1]**2
A[:, 3] = A[:, 1] * A[:, 2]
a = u[gc - 2:gc + 2] / r[gc - 2:gc + 2]**(l + 1)
a = solve(A, a)
r1 = r[:gc]
r2 = r1**2
rl1 = r1**(l + 1)
y = a[0] + r2 * (a[1] + r2 * (a[2] + r2 * (a[3])))
s[:gc] = rl1 * y
if __name__ == '__main__':
import os
from gpaw.xc_functional import XCFunctional
from gpaw.atom.basis import BasisMaker
from gpaw.atom.configurations import parameters
for xcname in ['LDA', 'PBE', 'RPBE', 'revPBE']:
for symbol, par in parameters.items():
filename = symbol + '.' + XCFunctional(xcname).get_name()
if os.path.isfile(filename):
continue
g = Generator(symbol, xcname, scalarrel=True, nofiles=True)
g.run(exx=True, logderiv=False, use_restart_file=False, **par)
if xcname == 'PBE':
bm = BasisMaker(g, name='dzp', run=False)
basis = bm.generate()
basis.write_xml()
p1 = 0
for a, setup in enumerate(wfs.setups):
ni = setup.ni
p2 = p1 + ni * (ni + 1) // 2
# NOTE: Distrbibutes the matrices to more processors than necessary
self.D_asp[a] = D_sp[:, p1:p2].copy()
self.Dresp_asp[a] = Dresp_sp[:, p1:p2].copy()
self.Dxc_D_asp[a] = Dxc_D_sp[:, p1:p2].copy()
self.Dxc_Dresp_asp[a] = Dxc_Dresp_sp[:, p1:p2].copy()
print "Proc", world.rank, " reading atom ", a
p1 = p2
if __name__ == "__main__":
from gpaw.xc_functional import XCFunctional
xc = XCFunctional('LDA')
dx = 1e-3
Ntot = 100000
x = np.array(range(1, Ntot + 1)) * dx
kf = (2 * x)**(1. / 2)
n_g = kf**3 / (3 * pi**2)
v_g = np.zeros(Ntot)
e_g = np.zeros(Ntot)
xc.calculate_spinpaired(e_g, n_g, v_g)
vresp = v_g - 2 * e_g / n_g
f = open('response.dat', 'w')
for xx, v in zip(x, vresp):
print >> f, xx, v
f.close()
ni = setup.ni
p2 = p1 + ni * (ni + 1) // 2
self.D_asp[a] = D_sp[:, p1:p2].copy()
self.Dresp_asp[a] = Dresp_sp[:, p1:p2].copy()
self.Dxc_D_asp[a] = Dxc_D_sp[:, p1:p2].copy()
self.Dxc_Dresp_asp[a] = Dxc_Dresp_sp[:, p1:p2].copy()
print("Proc", world.rank, " reading atom ", a)
p1 = p2
# Dsp and Dresp need to be redistributed
self.just_read = True
if __name__ == "__main__":
from gpaw.xc_functional import XCFunctional
xc = XCFunctional('LDA')
dx = 1e-3
Ntot = 100000
x = np.array(range(1,Ntot+1))*dx
kf = (2*x)**(1./2)
n_g = kf**3 / (3*pi**2)
v_g = np.zeros(Ntot)
e_g = np.zeros(Ntot)
xc.calculate_spinpaired(e_g, n_g, v_g)
vresp = v_g - 2*e_g / n_g
f = open('response.dat','w')
for xx, v in zip(x, vresp):
print(xx, v, file=f)
f.close()
