def get_dielectric_matrix(self,
xc='RPA',
overwritechi0=False,
symmetric=True,
chi0_wGG=None,
calc=None,
vcut=None,
dir=None):
if self.chi0_wGG is None and chi0_wGG is None:
self.initialize()
self.calculate()
elif self.chi0_wGG is None and chi0_wGG is not None:
#Read from file and reinitialize
self.xc = xc
from gpaw.response.parallel import par_read
self.chi0_wGG = par_read(chi0_wGG, 'chi0_wGG')
self.nvalbands = self.nbands
#self.parallel_init() # parallelization not yet implemented
self.Nw_local = self.Nw # parallelization not yet implemented
if self.calc is None:
from gpaw import GPAW
self.calc = GPAW(calc,txt=None)
if self.xc == 'ALDA' or self.xc == 'ALDA_X':
from gpaw.response.kernel import calculate_Kxc
from gpaw.grid_descriptor import GridDescriptor
from gpaw.mpi import world, rank, size, serial_comm
self.pbc = self.calc.atoms.pbc
self.gd = GridDescriptor(self.calc.wfs.gd.N_c*self.rpad, self.acell_cv,
pbc_c=True, comm=serial_comm)
R_av = self.calc.atoms.positions / Bohr
nt_sg = self.calc.density.nt_sG
if (self.rpad > 1).any() or (self.pbc - True).any():
nt_sG = self.gd.zeros(self.nspins)
#nt_sG = np.zeros([self.nspins, self.nG[0], self.nG[1], self.nG[2]])
for s in range(self.nspins):
nt_G = self.pad(nt_sg[s])
nt_sG[s] = nt_G
else:
nt_sG = nt_sg
self.Kxc_sGG = calculate_Kxc(self.gd,
nt_sG,
self.npw, self.Gvec_Gc,
self.gd.N_c, self.vol,
self.bcell_cv, R_av,
self.calc.wfs.setups,
self.calc.density.D_asp,
functional=self.xc,
density_cut=self.density_cut)
if overwritechi0:
dm_wGG = self.chi0_wGG
else:
dm_wGG = np.zeros_like(self.chi0_wGG)
if dir is None:
q_c = self.q_c
else:
q_c = np.diag((1,1,1))[dir] * self.qopt
self.chi0_wGG[:,0,:] = self.chi00G_wGv[:,:,dir]
self.chi0_wGG[:,:,0] = self.chi0G0_wGv[:,:,dir]
from gpaw.response.kernel import calculate_Kc, CoulombKernel
kernel = CoulombKernel(vcut=self.vcut,
pbc=self.calc.atoms.pbc,
cell=self.acell_cv)
self.Kc_GG = kernel.calculate_Kc(q_c,
self.Gvec_Gc,
self.bcell_cv,
symmetric=symmetric)
#self.Kc_GG = calculate_Kc(q_c,
# self.Gvec_Gc,
# self.acell_cv,
# self.bcell_cv,
# self.pbc,
# self.vcut,
# symmetric=symmetric)
tmp_GG = np.eye(self.npw, self.npw)
if xc == 'RPA':
self.printtxt('Use RPA.')
for iw in range(self.Nw_local):
dm_wGG[iw] = tmp_GG - self.Kc_GG * self.chi0_wGG[iw]
elif xc == 'ALDA':
self.printtxt('Use ALDA kernel.')
# E_LDA = 1 - v_c chi0 (1-fxc chi0)^-1
# http://prb.aps.org/pdf/PRB/v33/i10/p7017_1 eq. 4
A_wGG = self.chi0_wGG.copy()
for iw in range(self.Nw_local):
A_wGG[iw] = np.dot(self.chi0_wGG[iw], np.linalg.inv(tmp_GG - np.dot(self.Kxc_sGG[0], self.chi0_wGG[iw])))
for iw in range(self.Nw_local):
dm_wGG[iw] = tmp_GG - self.Kc_GG * A_wGG[iw]
return dm_wGG
def initialize(self, simple_version=False):
self.printtxt('')
self.printtxt('-----------------------------------------')
self.printtxt('Response function calculation started at:')
self.starttime = time()
self.printtxt(ctime())
BASECHI.initialize(self)
# Frequency init
self.dw = None
if len(self.w_w) == 1:
self.hilbert_trans = False
if self.hilbert_trans:
self.dw = self.w_w[1] - self.w_w[0]
# assert ((self.w_w[1:] - self.w_w[:-1] - self.dw) < 1e-10).all() # make sure its linear w grid
assert self.w_w.max() == self.w_w[-1]
self.dw /= Hartree
self.w_w /= Hartree
self.wmax = self.w_w[-1]
self.wcut = self.wmax + 5. / Hartree
# self.Nw = int(self.wmax / self.dw) + 1
self.Nw = len(self.w_w)
self.NwS = int(self.wcut / self.dw) + 1
else:
self.Nw = len(self.w_w)
self.NwS = 0
if len(self.w_w) > 2:
self.dw = self.w_w[1] - self.w_w[0]
assert ((self.w_w[1:] - self.w_w[:-1] - self.dw) < 1e-10).all()
self.dw /= Hartree
self.nvalbands = self.nbands
tmpn = np.zeros(self.nspins, dtype=int)
for spin in range(self.nspins):
for n in range(self.nbands):
if (self.f_skn[spin][:, n] - self.ftol < 0).all():
tmpn[spin] = n
break
if tmpn.max() > 0:
self.nvalbands = tmpn.max()
# Parallelization initialize
self.parallel_init()
# Printing calculation information
self.print_chi()
if extra_parameters.get('df_dry_run'):
raise SystemExit
calc = self.calc
# For LCAO wfs
if calc.input_parameters['mode'] == 'lcao':
calc.initialize_positions()
self.printtxt(' Max mem sofar : %f M / cpu' %(maxrss() / 1024**2))
if simple_version is True:
return
# PAW part init
# calculate <phi_i | e**(-i(q+G).r) | phi_j>
# G != 0 part
self.phi_aGp, self.phiG0_avp = self.get_phi_aGp(alldir=True)
self.printtxt('Finished phi_aGp !')
mem = np.array([self.phi_aGp[i].size * 16 /1024.**2 for i in range(len(self.phi_aGp))])
self.printtxt(' Phi_aGp : %f M / cpu' %(mem.sum()))
# Calculate ALDA kernel (not used in chi0)
R_av = calc.atoms.positions / Bohr
if self.xc == 'RPA': #type(self.w_w[0]) is float:
self.Kc_GG = None
self.printtxt('RPA calculation.')
elif self.xc == 'ALDA' or self.xc == 'ALDA_X':
#self.Kc_GG = calculate_Kc(self.q_c,
# self.Gvec_Gc,
# self.acell_cv,
# self.bcell_cv,
# self.calc.atoms.pbc,
# self.vcut)
# Initialize a CoulombKernel instance
kernel = CoulombKernel(vcut=self.vcut,
pbc=self.calc.atoms.pbc,
cell=self.acell_cv)
self.Kc_GG = kernel.calculate_Kc(self.q_c,
self.Gvec_Gc,
self.bcell_cv)
self.Kxc_sGG = calculate_Kxc(self.gd, # global grid
self.gd.zero_pad(calc.density.nt_sG),
self.npw, self.Gvec_Gc,
self.gd.N_c, self.vol,
self.bcell_cv, R_av,
calc.wfs.setups,
calc.density.D_asp,
functional=self.xc,
density_cut=self.density_cut)
self.printtxt('Finished %s kernel ! ' % self.xc)
return
def initialize(self, simple_version=False):
self.printtxt("")
self.printtxt("-----------------------------------------")
self.printtxt("Response function calculation started at:")
self.starttime = time()
self.printtxt(ctime())
BASECHI.initialize(self)
# Frequency init
self.dw = None
if len(self.w_w) == 1:
self.hilbert_trans = False
if self.hilbert_trans:
self.dw = self.w_w[1] - self.w_w[0]
# assert ((self.w_w[1:] - self.w_w[:-1] - self.dw) < 1e-10).all() # make sure its linear w grid
assert self.w_w.max() == self.w_w[-1]
self.dw /= Hartree
self.w_w /= Hartree
self.wmax = self.w_w[-1]
self.wcut = self.wmax + 5.0 / Hartree
# self.Nw = int(self.wmax / self.dw) + 1
self.Nw = len(self.w_w)
self.NwS = int(self.wcut / self.dw) + 1
else:
self.Nw = len(self.w_w)
self.NwS = 0
if len(self.w_w) > 2:
self.dw = self.w_w[1] - self.w_w[0]
assert ((self.w_w[1:] - self.w_w[:-1] - self.dw) < 1e-10).all()
self.dw /= Hartree
self.nvalbands = self.nbands
tmpn = np.zeros(self.nspins, dtype=int)
for spin in range(self.nspins):
for n in range(self.nbands):
if (self.f_skn[spin][:, n] - self.ftol < 0).all():
tmpn[spin] = n
break
if tmpn.max() > 0:
self.nvalbands = tmpn.max()
# Parallelization initialize
self.parallel_init()
# Printing calculation information
self.print_chi()
if extra_parameters.get("df_dry_run"):
raise SystemExit
calc = self.calc
# For LCAO wfs
if calc.input_parameters["mode"] == "lcao":
calc.initialize_positions()
self.printtxt(" Max mem sofar : %f M / cpu" % (maxrss() / 1024 ** 2))
if simple_version is True:
return
# PAW part init
# calculate <phi_i | e**(-i(q+G).r) | phi_j>
# G != 0 part
self.phi_aGp, self.phiG0_avp = self.get_phi_aGp(alldir=True)
self.printtxt("Finished phi_aGp !")
mem = np.array([self.phi_aGp[i].size * 16 / 1024.0 ** 2 for i in range(len(self.phi_aGp))])
self.printtxt(" Phi_aGp : %f M / cpu" % (mem.sum()))
# Calculate ALDA kernel (not used in chi0)
R_av = calc.atoms.positions / Bohr
if self.xc == "RPA": # type(self.w_w[0]) is float:
self.Kc_GG = None
self.printtxt("RPA calculation.")
elif self.xc == "ALDA" or self.xc == "ALDA_X":
# self.Kc_GG = calculate_Kc(self.q_c,
# self.Gvec_Gc,
# self.acell_cv,
# self.bcell_cv,
# self.calc.atoms.pbc,
# self.vcut)
# Initialize a CoulombKernel instance
kernel = CoulombKernel(vcut=self.vcut, pbc=self.calc.atoms.pbc, cell=self.acell_cv)
self.Kc_GG = kernel.calculate_Kc(self.q_c, self.Gvec_Gc, self.bcell_cv)
self.Kxc_sGG = calculate_Kxc(
self.gd, # global grid
self.gd.zero_pad(calc.density.nt_sG),
self.npw,
self.Gvec_Gc,
self.gd.N_c,
self.vol,
self.bcell_cv,
R_av,
calc.wfs.setups,
calc.density.D_asp,
functional=self.xc,
density_cut=self.density_cut,
)
self.printtxt("Finished %s kernel ! " % self.xc)
return
def get_dielectric_matrix(self,
xc='RPA',
overwritechi0=False,
symmetric=True,
chi0_wGG=None,
calc=None,
vcut=None,
dir=None):
if self.chi0_wGG is None and chi0_wGG is None:
self.initialize()
self.calculate()
elif self.chi0_wGG is None and chi0_wGG is not None:
#Read from file and reinitialize
self.xc = xc
from gpaw.response.parallel import par_read
self.chi0_wGG = par_read(chi0_wGG, 'chi0_wGG')
self.nvalbands = self.nbands
#self.parallel_init() # parallelization not yet implemented
self.Nw_local = self.Nw # parallelization not yet implemented
if self.calc is None:
from gpaw import GPAW
self.calc = GPAW(calc, txt=None)
if self.xc == 'ALDA' or self.xc == 'ALDA_X':
from gpaw.response.kernel import calculate_Kxc
from gpaw.grid_descriptor import GridDescriptor
from gpaw.mpi import world, rank, size, serial_comm
self.pbc = self.calc.atoms.pbc
self.gd = GridDescriptor(self.calc.wfs.gd.N_c * self.rpad,
self.acell_cv,
pbc_c=True,
comm=serial_comm)
R_av = self.calc.atoms.positions / Bohr
nt_sg = self.calc.density.nt_sG
if (self.rpad > 1).any() or (self.pbc - True).any():
nt_sG = self.gd.zeros(self.nspins)
#nt_sG = np.zeros([self.nspins, self.nG[0], self.nG[1], self.nG[2]])
for s in range(self.nspins):
nt_G = self.pad(nt_sg[s])
nt_sG[s] = nt_G
else:
nt_sG = nt_sg
self.Kxc_sGG = calculate_Kxc(self.gd,
nt_sG,
self.npw,
self.Gvec_Gc,
self.gd.N_c,
self.vol,
self.bcell_cv,
R_av,
self.calc.wfs.setups,
self.calc.density.D_asp,
functional=self.xc,
density_cut=self.density_cut)
if overwritechi0:
dm_wGG = self.chi0_wGG
else:
dm_wGG = np.zeros_like(self.chi0_wGG)
if dir is None:
q_c = self.q_c
else:
q_c = np.diag((1, 1, 1))[dir] * self.qopt
self.chi0_wGG[:, 0, :] = self.chi00G_wGv[:, :, dir]
self.chi0_wGG[:, :, 0] = self.chi0G0_wGv[:, :, dir]
from gpaw.response.kernel import calculate_Kc, CoulombKernel
kernel = CoulombKernel(vcut=self.vcut,
pbc=self.calc.atoms.pbc,
cell=self.acell_cv)
self.Kc_GG = kernel.calculate_Kc(q_c,
self.Gvec_Gc,
self.bcell_cv,
symmetric=symmetric)
#self.Kc_GG = calculate_Kc(q_c,
# self.Gvec_Gc,
# self.acell_cv,
# self.bcell_cv,
# self.pbc,
# self.vcut,
# symmetric=symmetric)
tmp_GG = np.eye(self.npw, self.npw)
if xc == 'RPA':
self.printtxt('Use RPA.')
for iw in range(self.Nw_local):
dm_wGG[iw] = tmp_GG - self.Kc_GG * self.chi0_wGG[iw]
elif xc == 'ALDA':
self.printtxt('Use ALDA kernel.')
# E_LDA = 1 - v_c chi0 (1-fxc chi0)^-1
# http://prb.aps.org/pdf/PRB/v33/i10/p7017_1 eq. 4
A_wGG = self.chi0_wGG.copy()
for iw in range(self.Nw_local):
A_wGG[iw] = np.dot(
self.chi0_wGG[iw],
np.linalg.inv(tmp_GG -
np.dot(self.Kxc_sGG[0], self.chi0_wGG[iw])))
for iw in range(self.Nw_local):
dm_wGG[iw] = tmp_GG - self.Kc_GG * A_wGG[iw]
return dm_wGG