def get_phi_aGp(self):
setups = self.calc.wfs.setups
spos_ac = self.calc.atoms.get_scaled_positions()
kk_Gv = gemmdot(self.q_c + self.Gvec_Gc,
self.bcell_cv.copy(),
beta=0.0)
phi_aGp = {}
for a, id in enumerate(setups.id_a):
phi_aGp[a] = two_phi_planewave_integrals(kk_Gv, setups[a])
for iG in range(self.npw):
phi_aGp[a][iG] *= np.exp(
-1j * 2. * pi *
np.dot(self.q_c + self.Gvec_Gc[iG], spos_ac[a]))
# For optical limit, G == 0 part should change
if self.optical_limit:
for a, id in enumerate(setups.id_a):
nabla_iiv = setups[a].nabla_iiv
phi_aGp[a][0] = -1j * (np.dot(nabla_iiv, self.qq_v)).ravel()
self.phi_aGp = phi_aGp
self.printtxt('')
self.printtxt('Finished phi_Gp !')
return
def get_phi_aGp(self, q_c=None, parallel=True, alldir=False):
if q_c is None:
q_c = self.q_c
qq_v = self.qq_v
optical_limit = self.optical_limit
else:
optical_limit = False
if np.abs(q_c).sum() < 1e-8:
q_c = np.array([0.0001, 0, 0])
optical_limit = True
qq_v = np.dot(q_c, self.bcell_cv)
setups = self.calc.wfs.setups
spos_ac = self.calc.atoms.get_scaled_positions()
kk_Gv = gemmdot(q_c + self.Gvec_Gc, self.bcell_cv.copy(), beta=0.0)
phi_aGp = {}
phiG0_avp = {}
if parallel:
from gpaw.response.parallel import parallel_partition
npw, npw_local, Gstart, Gend = parallel_partition(self.npw,
self.comm.rank,
self.comm.size,
reshape=False)
else:
Gstart = 0
Gend = self.npw
for a, id in enumerate(setups.id_a):
phi_aGp[a] = two_phi_planewave_integrals(kk_Gv, setups[a], Gstart,
Gend)
for iG in range(Gstart, Gend):
phi_aGp[a][iG] *= np.exp(
-1j * 2. * pi * np.dot(q_c + self.Gvec_Gc[iG], spos_ac[a]))
if parallel:
self.comm.sum(phi_aGp[a])
# For optical limit, G == 0 part should change
if optical_limit:
for a, id in enumerate(setups.id_a):
nabla_iiv = setups[a].nabla_iiv
phi_aGp[a][0] = -1j * (np.dot(nabla_iiv, qq_v)).ravel()
phiG0_avp[a] = np.zeros((3, len(phi_aGp[a][0])), complex)
for dir in range(3): # 3 dimension
q2_c = np.diag((1, 1, 1))[dir] * self.qopt
qq2_v = np.dot(q2_c, self.bcell_cv) # summation over c
phiG0_avp[a][dir] = -1j * (np.dot(nabla_iiv,
qq2_v)).ravel()
if alldir:
return phi_aGp, phiG0_avp
else:
return phi_aGp
def get_phi_aGp(self, q_c=None, parallel=True, alldir=False):
if q_c is None:
q_c = self.q_c
qq_v = self.qq_v
optical_limit = self.optical_limit
else:
optical_limit = False
if np.abs(q_c).sum() < 1e-8:
q_c = np.array([0.0001, 0, 0])
optical_limit = True
qq_v = np.dot(q_c, self.bcell_cv)
setups = self.calc.wfs.setups
spos_ac = self.calc.atoms.get_scaled_positions()
kk_Gv = gemmdot(q_c + self.Gvec_Gc, self.bcell_cv.copy(), beta=0.0)
phi_aGp = {}
phiG0_avp = {}
if parallel:
from gpaw.response.parallel import parallel_partition
npw, npw_local, Gstart, Gend = parallel_partition(
self.npw, self.comm.rank, self.comm.size, reshape=False)
else:
Gstart = 0
Gend = self.npw
for a, id in enumerate(setups.id_a):
phi_aGp[a] = two_phi_planewave_integrals(kk_Gv, setups[a], Gstart, Gend)
for iG in range(Gstart, Gend):
phi_aGp[a][iG] *= np.exp(-1j * 2. * pi *
np.dot(q_c + self.Gvec_Gc[iG], spos_ac[a]) )
if parallel:
self.comm.sum(phi_aGp[a])
# For optical limit, G == 0 part should change
if optical_limit:
for a, id in enumerate(setups.id_a):
nabla_iiv = setups[a].nabla_iiv
phi_aGp[a][0] = -1j * (np.dot(nabla_iiv, qq_v)).ravel()
phiG0_avp[a] = np.zeros((3, len(phi_aGp[a][0])), complex)
for dir in range(3): # 3 dimension
q2_c = np.diag((1,1,1))[dir] * self.qopt
qq2_v = np.dot(q2_c, self.bcell_cv) # summation over c
phiG0_avp[a][dir] = -1j * (np.dot(nabla_iiv, qq2_v)).ravel()
if alldir:
return phi_aGp, phiG0_avp
else:
return phi_aGp
def get_phi_aGp(self):
setups = self.calc.wfs.setups
spos_ac = self.calc.atoms.get_scaled_positions()
kk_Gv = gemmdot(self.q_c + self.Gvec_Gc, self.bcell_cv.copy(), beta=0.0)
phi_aGp = {}
for a, id in enumerate(setups.id_a):
phi_aGp[a] = two_phi_planewave_integrals(kk_Gv, setups[a])
for iG in range(self.npw):
phi_aGp[a][iG] *= np.exp(-1j * 2. * pi *
np.dot(self.q_c + self.Gvec_Gc[iG], spos_ac[a]) )
# For optical limit, G == 0 part should change
if self.optical_limit:
for a, id in enumerate(setups.id_a):
nabla_iiv = setups[a].nabla_iiv
phi_aGp[a][0] = -1j * (np.dot(nabla_iiv, self.qq_v)).ravel()
self.phi_aGp = phi_aGp
self.printtxt('')
self.printtxt('Finished phi_Gp !')
return
def initialize_paw_corrections(self, pd, soft=False):
wfs = self.calc.wfs
q_v = pd.K_qv[0]
optical_limit = np.allclose(q_v, 0)
G_Gv = pd.G_Qv[pd.Q_qG[0]] + q_v
if optical_limit:
G_Gv[0] = 1
pos_av = np.dot(self.spos_ac, pd.gd.cell_cv)
# Collect integrals for all species:
Q_xGii = {}
for id, atomdata in wfs.setups.setups.items():
if soft:
ghat = PWLFC([atomdata.ghat_l], pd)
ghat.set_positions(np.zeros((1, 3)))
Q_LG = ghat.expand()
Q_Gii = np.dot(atomdata.Delta_iiL, Q_LG).T
else:
Q_Gii = two_phi_planewave_integrals(G_Gv, atomdata)
ni = atomdata.ni
Q_Gii.shape = (-1, ni, ni)
Q_xGii[id] = Q_Gii
Q_aGii = []
for a, atomdata in enumerate(wfs.setups):
id = wfs.setups.id_a[a]
Q_Gii = Q_xGii[id]
x_G = np.exp(-1j * np.dot(G_Gv, pos_av[a]))
Q_aGii.append(x_G[:, np.newaxis, np.newaxis] * Q_Gii)
if optical_limit:
Q_aGii[a][0] = atomdata.dO_ii
return Q_aGii
def initialize_paw_corrections(self, pd, soft=False):
wfs = self.calc.wfs
q_v = pd.K_qv[0]
optical_limit = np.allclose(q_v, 0)
G_Gv = pd.get_reciprocal_vectors()
if optical_limit:
G_Gv[0] = 1
pos_av = np.dot(self.spos_ac, pd.gd.cell_cv)
# Collect integrals for all species:
Q_xGii = {}
for id, atomdata in wfs.setups.setups.items():
if soft:
ghat = PWLFC([atomdata.ghat_l], pd)
ghat.set_positions(np.zeros((1, 3)))
Q_LG = ghat.expand()
Q_Gii = np.dot(atomdata.Delta_iiL, Q_LG).T
else:
Q_Gii = two_phi_planewave_integrals(G_Gv, atomdata)
ni = atomdata.ni
Q_Gii.shape = (-1, ni, ni)
Q_xGii[id] = Q_Gii
Q_aGii = []
for a, atomdata in enumerate(wfs.setups):
id = wfs.setups.id_a[a]
Q_Gii = Q_xGii[id]
x_G = np.exp(-1j * np.dot(G_Gv, pos_av[a]))
Q_aGii.append(x_G[:, np.newaxis, np.newaxis] * Q_Gii)
if optical_limit:
Q_aGii[a][0] = atomdata.dO_ii
return Q_aGii
k_G = np.array([[11., 0.2, 0.1], [10., 0., 10.]])
nkpt = k_G.shape[0]
d0 = np.zeros((nkpt, m, m), dtype=complex)
for i in range(m):
for j in range(m):
for ik in range(nkpt):
k = k_G[ik]
kk = np.sqrt(np.inner(k, k))
kr = np.inner(k, rr.T).T
expkr = np.exp(-1j * kr)
d0[ik, i, j] = gd.integrate(psi[i] * psi[j] * expkr)
# Calculate on 1d-grid < phi_i | e**(-ik.r) | phi_j >
rgd = RadialGridDescriptor(r, np.ones_like(r) * r[1])
g = [np.exp(-(r / rc * b)**2) * r**l for l in range(lmax + 1)]
l_j = range(lmax + 1)
d1 = two_phi_planewave_integrals(k_G,
rgd=rgd,
phi_jg=g,
phit_jg=np.zeros_like(g),
l_j=l_j)
d1 = d1.reshape(nkpt, m, m)
for i in range(m):
for j in range(m):
for ik in range(nkpt):
if np.abs(d0[ik, i, j] - d1[ik, i, j]) > 1e-10:
print(i, j, d0[ik, i, j] - d1[ik, i, j])
rr[dim] -= R_a[dim]
k_G = np.array([[11.,0.2,0.1],[10., 0., 10.]])
nkpt = k_G.shape[0]
d0 = np.zeros((nkpt,m,m), dtype=complex)
for i in range(m):
for j in range(m):
for ik in range(nkpt):
k = k_G[ik]
kk = np.sqrt(np.inner(k,k))
kr = np.inner(k,rr.T).T
expkr = np.exp(-1j * kr)
d0[ik, i,j] = gd.integrate(psi[i] * psi[j] * expkr)
# Calculate on 1d-grid < phi_i | e**(-ik.r) | phi_j >
rgd = RadialGridDescriptor(r, np.ones_like(r) * r[1])
g = [np.exp(-(r / rc * b)**2)*r**l for l in range(lmax + 1)]
l_j = range(lmax + 1)
d1 = two_phi_planewave_integrals(k_G, rgd=rgd, phi_jg=g,
phit_jg=np.zeros_like(g), l_j=l_j)
d1 = d1.reshape(nkpt, m, m)
for i in range(m):
for j in range(m):
for ik in range(nkpt):
if np.abs(d0[ik,i,j] - d1[ik,i,j]) > 1e-10:
print i, j, d0[ik,i,j]- d1[ik,i,j]
