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 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
import numpy as np from gpaw.mpi import size, rank, world from gpaw.response.parallel import par_write, par_read Nw = 400 npw = 10 assert Nw % size == 0 Nw_local = Nw // size chi0_wGG = np.ones((Nw_local, npw, npw), dtype=complex) * rank filename = 'chi0' name = 'chi0_wGG' par_write(filename, name, world, chi0_wGG) chi0_wGG_new = par_read(filename, name) assert (np.abs(chi0_wGG - chi0_wGG_new) < 1e-10).all()
import numpy as np from gpaw.mpi import size, rank, world from gpaw.response.parallel import par_write, par_read Nw = 400 npw = 10 assert Nw % size == 0 Nw_local = Nw // size chi0_wGG = np.ones((Nw_local, npw, npw),dtype=complex) * rank filename = 'chi0' name = 'chi0_wGG' par_write(filename, name, world, chi0_wGG) chi0_wGG_new = par_read(filename, name) assert (np.abs(chi0_wGG - chi0_wGG_new) < 1e-10).all()