def write(self, filename, all=False):
"""Dump essential data"""
data = {
'nbands': self.nbands,
'acell': self.acell_cv, #* Bohr,
'bcell': self.bcell_cv, #/ Bohr,
'h_cv': self.gd.h_cv, #* Bohr,
'nG': self.gd.N_c,
'nG0': self.nG0,
'vol': self.vol, #* Bohr**3,
'BZvol': self.BZvol, #/ Bohr**3,
'nkpt': self.kd.nbzkpts,
'ecut': self.ecut, #* Hartree,
'npw': self.npw,
'eta': self.eta, #* Hartree,
'ftol': self.ftol,
'Nw': self.Nw,
'NwS': self.NwS,
'dw': self.dw, # * Hartree,
'q_red': self.q_c,
'q_car': self.qq_v, # / Bohr,
'qmod': np.dot(self.qq_v, self.qq_v), # / Bohr
'vcut': self.vcut,
'pbc': self.pbc,
'nvalence': self.nvalence,
'hilbert_trans': self.hilbert_trans,
'optical_limit': self.optical_limit,
'e_skn': self.e_skn, # * Hartree,
'f_skn': self.f_skn,
'bzk_kc': self.kd.bzk_kc,
'ibzk_kc': self.kd.ibzk_kc,
'kq_k': self.kq_k,
'Gvec_Gc': self.Gvec_Gc,
'dfNLFRPA_w': self.df1_w,
'dfLFCRPA_w': self.df2_w,
'dfNLFALDA_w': self.df3_w,
'dfLFCALDA_w': self.df4_w,
'df_flag': True
}
if all:
from gpaw.response.parallel import par_write
par_write('chi0' + filename, 'chi0_wGG', self.wcomm, self.chi0_wGG)
if rank == 0:
pickle.dump(data, open(filename, 'w'), -1)
self.comm.barrier()
def write(self, filename, all=False):
"""Dump essential data"""
data = {'nbands': self.nbands,
'acell': self.acell_cv, #* Bohr,
'bcell': self.bcell_cv, #/ Bohr,
'h_cv' : self.gd.h_cv, #* Bohr,
'nG' : self.gd.N_c,
'nG0' : self.nG0,
'vol' : self.vol, #* Bohr**3,
'BZvol': self.BZvol, #/ Bohr**3,
'nkpt' : self.kd.nbzkpts,
'ecut' : self.ecut, #* Hartree,
'npw' : self.npw,
'eta' : self.eta, #* Hartree,
'ftol' : self.ftol,
'Nw' : self.Nw,
'NwS' : self.NwS,
'dw' : self.dw, # * Hartree,
'q_red': self.q_c,
'q_car': self.qq_v, # / Bohr,
'qmod' : np.dot(self.qq_v, self.qq_v), # / Bohr
'vcut' : self.vcut,
'pbc' : self.pbc,
'nvalence' : self.nvalence,
'hilbert_trans' : self.hilbert_trans,
'optical_limit' : self.optical_limit,
'e_skn' : self.e_skn, # * Hartree,
'f_skn' : self.f_skn,
'bzk_kc' : self.kd.bzk_kc,
'ibzk_kc' : self.kd.ibzk_kc,
'kq_k' : self.kq_k,
'Gvec_Gc' : self.Gvec_Gc,
'dfNLFRPA_w' : self.df1_w,
'dfLFCRPA_w' : self.df2_w,
'dfNLFALDA_w' : self.df3_w,
'dfLFCALDA_w' : self.df4_w,
'df_flag' : True}
if all:
from gpaw.response.parallel import par_write
par_write('chi0' + filename,'chi0_wGG',self.wcomm,self.chi0_wGG)
if rank == 0:
pickle.dump(data, open(filename, 'w'), -1)
self.comm.barrier()
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()
