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()
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()
