/
impurity_solvers.py
630 lines (490 loc) · 22.3 KB
/
impurity_solvers.py
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#from functools import partial
import math, time, cmath
#from math import cos, exp, sin, log, log10, pi, sqrt
#import random
import numpy
#from numpy import matrix, array, zeros, identity
#from numpy.linalg import inv
from pytriqs.operators import *
from pytriqs.archive import *
#from pytriqs.gf.local import *
#from pytriqs.arrays import BlockMatrix, BlockMatrixComplex
import pytriqs.utility.mpi as mpi
from copy import deepcopy
#from first_include import *
#from tail_fitters import symmetrize_blockgf
#from tail_fitters import selective_symmetrize_blockgf
#from tail_fitters import selective_symmetrize_blockmatrix
#from tail_fitters import fit_and_overwrite_tails_on_Sigma
#from tail_fitters import fit_and_overwrite_tails_on_G
#from cthyb_spin import Solver
#from triqs_cthyb import *
try:
from triqs_cthyb import Solver as CthybSolver
except:
if mpi.is_master_node():
print "CTHYB not installed"
try:
from triqs_ctint import SolverCore as Solver
except:
if mpi.is_master_node():
print "CTINT not installed"
from slave_run import slave_run
from Kspace_plaquette import Kspace_plaquette
#try:
# from pytriqs.applications.impurity_solvers.cthyb import SolverCore as cthybSolver
# #from cthyb import SolverCore as cthybSolver
#except:
# if mpi.is_master_node():
# print "CTHYB not installed"
#from selfconsistency.useful_functions import adjust_n_points
#from selfconsistency.provenance import hash_dict
import copy
################################ IMPURITY #########################################
class solvers:
class ctint:
@staticmethod
def initialize_solver(
nambu=False,
solver_data_package = None,
beta = None,
nsites = None,
niw = None,
ntau = 100000,
):
if solver_data_package is None: solver_data_package = {}
if nambu:
gf_struct = {'nambu': range(2*nsites)}
else:
gf_struct = {'up': range(nsites), 'dn': range(nsites)}
assert ntau>2*niw, "solvers.ctint.initialize_solvers: ERROR! ntau too small!!"
solver_data_package['constructor_parameters']={}
solver_data_package['constructor_parameters']['beta'] = beta
solver_data_package['constructor_parameters']['n_iw'] = niw
solver_data_package['constructor_parameters']['n_tau'] = ntau
solver_data_package['constructor_parameters']['gf_struct'] = gf_struct
solver_data_package['tag'] = 'construct'
if mpi.is_master_node(): print "solver_data_package:", solver_data_package
if mpi.size>1: solver_data_package = mpi.bcast(solver_data_package)
return Solver( **solver_data_package['constructor_parameters'] )
@staticmethod
def run(
solver,
Us,
nambu=False,
alpha=0.5,
delta=0.1,
n_cycles=20000,
max_time = 5*60,
solver_data_package = None,
only_sign = False
):
block_names = [name for name,g in solver.G0_iw]
if nambu: assert len(block_names)==1, "in Nambu we have one block!!"
else: assert len(block_names)==2, "we need two blocks!!"
N_states = len(solver.G0_iw[block_names[0]].data[0,0,:])
if nambu: assert N_states % 2 == 0, "in nambu there needs to be an even number of states"
gf_struct = {}
for bn in block_names:
gf_struct[bn] = range(N_states)
if nambu:
nsites = N_states/2
assert nsites==len(Us), " must be: nsites==len(Us)!!!"
h_int = -Us[0] * n(block_names[0],0)*n(block_names[0],nsites)
for i in range(1,nsites):
h_int += -Us[i] * n(block_names[0],i)*n(block_names[0],i+nsites)
else:
assert N_states==len(Us), " must be: N_states==len(Us)!!!"
h_int = Us[0] * n(block_names[0],0)*n(block_names[1],0)
for i in range(1,N_states):
h_int += Us[i] * n(block_names[0],i)*n(block_names[1],i)
N_s = 2
if nambu:
ALPHA = [
[ [ -alpha + delta*(-1)**(s) for s in range(N_s)] for i in range(nsites) ]
+ [ [ -alpha - delta*(-1)**(s) for s in range(N_s)] for i in range(nsites) ]
]
else:
ALPHA = [ [ [ alpha + delta*(-1)**(s+sig) for s in range(N_s)] for i in range(N_states)] for sig in range(2) ]
if solver_data_package is None: solver_data_package = {}
solver_data_package['solve_parameters'] = {}
solver_data_package['solve_parameters']['Us'] = Us
solver_data_package['solve_parameters']['alpha'] = ALPHA
solver_data_package['solve_parameters']['n_cycles'] = n_cycles
solver_data_package['solve_parameters']['max_time'] = max_time
solver_data_package['solve_parameters']['length_cycle'] = 50
solver_data_package['solve_parameters']['n_warmup_cycles'] = 2000
solver_data_package['solve_parameters']['measure_M_tau'] = True
solver_data_package['solve_parameters']['post_process'] = True
solver_data_package['solve_parameters']['measure_histogram'] = True
print solver_data_package['solve_parameters']
solver_data_package['G0_iw'] = solver.G0_iw
solver_data_package['tag'] = 'run'
if mpi.size>1:
if mpi.is_master_node(): print "broadcasting solver_data_package!!"
solver_data_package = mpi.bcast(solver_data_package)
if mpi.is_master_node(): print "about to run "
dct = deepcopy(solver_data_package['solve_parameters'])
del dct['Us']
try:
solver.solve(h_int = h_int, **dct )
except Exception as e:
A = HDFArchive('black_box','w')
A['solver']=solver
del A
raise e
if mpi.is_master_node(): print "average sign: ",solver.average_sign
@staticmethod
def slave_run(solver_data_package, printout=True, additional_tasks = {}):
internal_data = {}
def construct(solver_data_package):
if printout: print "[Node ",mpi.rank,"] constructing solvers!!!"
internal_data['solver'] = Solver( **(solver_data_package['constructor_parameters']) )
internal_data['gf_struct'] = solver_data_package['constructor_parameters']['gf_struct']
def run(solver_data_package):
solver = internal_data['solver']
gf_struct = internal_data['gf_struct']
solver.G0_iw << solver_data_package['G0_iw']
Us = solver_data_package['solve_parameters']['Us']
block_names = gf_struct.keys()
if len(block_names)==1: nambu=True
else: nambu=False
N_states = len(gf_struct[block_names[0]])
if nambu:
nsites = N_states/2
h_int = -Us[0] * n(block_names[0],0)*n(block_names[0],nsites)
for i in range(1,nsites):
h_int += -Us[i] * n(block_names[0],i)*n(block_names[0],i+nsites)
else:
h_int = Us[0] * n(block_names[0],0)*n(block_names[1],0)
for i in range(1,N_states):
h_int += Us[i] * n(block_names[0],i)*n(block_names[1],i)
try:
solver = internal_data['solver']
gf_struct = internal_data['gf_struct']
dct = deepcopy(solver_data_package['solve_parameters'])
del dct['Us']
if printout: print "[Node ",mpi.rank,"] about to run..."
solver.solve(h_int = h_int, **dct )
if printout: print "[Node ",mpi.rank,"] finished running successfully!"
except Exception as e:
print "[Node ",mpi.rank,"] ERROR: crash during running solver"
tasks = {
'construct': construct,
'run': run
}
tasks.update(additional_tasks)
slave_run(solver_data_package, printout=False, tasks = tasks)
# @staticmethod
# def slave_run(solver_data_package, printout=True, additional_tasks = {"tag": lambda: 0 }):
# while True:
# if printout: print "[Node ",mpi.rank,"] waiting for instructions..."
#
# solver_data_package = mpi.bcast(solver_data_package)
# if printout: print "[Node ",mpi.rank,"] received instructions!!!"
# if solver_data_package is None:
# if printout: print "[Node ",mpi.rank,"] solver_data_package is None, will exit now. Goodbye."
# break
# if solver_data_package['construct|run|exit'] == 0:
# if printout: print "[Node ",mpi.rank,"] constructing solvers!!!"
# solver = Solver( **(solver_data_package['constructor_parameters']) )
# gf_struct = solver_data_package['constructor_parameters']['gf_struct']
# elif solver_data_package['construct|run|exit'] == 1:
# if printout: print "[Node ",mpi.rank,"] about to run..."
# solver.G0_iw << solver_data_package['G0_iw']
# Us = solver_data_package['solve_parameters']['Us']
# block_names = gf_struct.keys()
# if len(block_names)==1: nambu=True
# else: nambu=False
# N_states = len(gf_struct[block_names[0]])
# if nambu:
# nsites = N_states/2
# h_int = -Us[0] * n(block_names[0],0)*n(block_names[0],nsites)
# for i in range(1,nsites):
# h_int += -Us[i] * n(block_names[0],i)*n(block_names[0],i+nsites)
# else:
# h_int = Us[0] * n(block_names[0],0)*n(block_names[1],0)
# for i in range(1,N_states):
# h_int += Us[i] * n(block_names[0],i)*n(block_names[1],i)
# try:
# dct = deepcopy(solver_data_package['solve_parameters'])
# del dct['Us']
# solver.solve(h_int = h_int, **dct )
# if printout: print "[Node ",mpi.rank,"] finished running successfully!"
# except Exception as e:
# print "[Node ",mpi.rank,"] ERROR: crash during running solver"
# elif solver_data_package['construct|run|exit'] == 2:
# if printout: print "[Node ",mpi.rank,"] received exit signal, will exit now. Goodbye."
# break
# elif solver_data_package['construct|run|exit'] in additional_tasks.keys():
# if printout: print "[Node ",mpi.rank,"] received additional task signal:",solver_data_package['construct|run|exit']
# additional_tasks[solver_data_package['construct|run|exit']](solver_data_package)
# else:
# print "[Node ",mpi.rank,"] ERROR: unknown task tag!!!!"
@staticmethod
def dump(solver, archive_name, suffix=''):
dct = {
'mc_sign': solver.average_sign,
'G_iw': solver.G_iw,
'Sigma_iw': solver.Sigma_iw,
'G0_iw': solver.G0_iw,
'G0_shift_iw': solver.G0_shift_iw,
'M_tau': solver.M_tau,
'M_iw': solver.M_iw,
'histogram': solver.histogram
}
A = HDFArchive(archive_name)
A['solver%s'%suffix] = dct
######################################################################################################################3
######################################################################################################################3
######################################################################################################################3
####### Kspace_nambu_cthyb:
class Kspace_nambu_cthyb:
@staticmethod
def initialize_solver(
Q_IaJb_iw_template,
solver_data_package = None,
ntau = 100000,
):
if solver_data_package is None: solver_data_package = {}
niw = len(Q_IaJb_iw_template.data[:,0,0])/2
beta = Q_IaJb_iw_template.beta
get_K_container, get_gf_struct, get_h_int, convert_to_K_space, convert_to_IJ_space = Kspace_plaquette(Q_IaJb_iw_template)
gf_struct = get_gf_struct()
assert ntau>2*niw, "solvers.ctint.initialize_solvers: ERROR! ntau too small!!"
solver_data_package['constructor_parameters']={}
solver_data_package['constructor_parameters']['beta'] = beta
solver_data_package['constructor_parameters']['n_iw'] = niw
solver_data_package['constructor_parameters']['n_tau'] = ntau
solver_data_package['constructor_parameters']['gf_struct'] = gf_struct
solver_data_package['tag'] = 'construct'
if mpi.is_master_node(): print "solver_data_package:", solver_data_package
if mpi.size>1: solver_data_package = mpi.bcast(solver_data_package)
return CthybSolver( **solver_data_package['constructor_parameters'] )
@staticmethod
def run(
solver,
U,
G0_IaJb_iw,
n_cycles=20000,
max_time = 5*60,
solver_data_package = None,
only_sign = False
):
if solver_data_package is None: solver_data_package = {}
solver_data_package['solve_parameters'] = {}
solver_data_package['solve_parameters']['U'] = U
solver_data_package['solve_parameters']['max_time'] = max_time
solver_data_package['solve_parameters']["random_name"] = ""
solver_data_package['solve_parameters']["length_cycle"] = 50
solver_data_package['solve_parameters']["n_warmup_cycles"] = 50#0
solver_data_package['solve_parameters']["n_cycles"] = 100000000
solver_data_package['solve_parameters']["measure_G_l"] = True
solver_data_package['solve_parameters']["move_double"] = True
solver_data_package['solve_parameters']["perform_tail_fit"] = True
solver_data_package['solve_parameters']["fit_max_moment"] = 2
print solver_data_package['solve_parameters']
solver_data_package['G0_IaJb_iw'] = G0_IaJb_iw
solver_data_package['tag'] = 'run'
if mpi.size>1:
if mpi.is_master_node(): print "broadcasting solver_data_package!!"
solver_data_package = mpi.bcast(solver_data_package)
if mpi.is_master_node(): print "about to run "
dct = deepcopy(solver_data_package['solve_parameters'])
del dct['U']
get_K_container, get_gf_struct, get_h_int, convert_to_K_space, convert_to_IJ_space = Kspace_plaquette(G0_IaJb_iw)
convert_to_K_space( solver.G0_iw, G0_IaJb_iw )
h_int = get_h_int(U)
try:
solver.solve(h_int = h_int, **dct )
Sigma_IaJb_iw = G0_IaJb_iw.copy()
convert_to_IJ_space(Sigma_IaJb_iw, solver.Sigma_iw)
return Sigma_IaJb_iw
except Exception as e:
A = HDFArchive('black_box','w')
A['solver']=solver
del A
raise e
if mpi.is_master_node(): print "average sign: ",solver.average_sign
@staticmethod
def slave_run(solver_data_package, printout=True, additional_tasks = {}):
internal_data = {}
def construct(solver_data_package):
if printout: print "[Node ",mpi.rank,"] constructing solvers!!!"
internal_data['solver'] = CthybSolver( **(solver_data_package['constructor_parameters']) )
internal_data['gf_struct'] = solver_data_package['constructor_parameters']['gf_struct']
def run(solver_data_package):
solver = internal_data['solver']
U = solver_data_package['solve_parameters']['U']
G0_IaJb_iw = solver_data_package['G0_IaJb_iw'].copy()
get_K_container, get_gf_struct, get_h_int, convert_to_K_space, convert_to_IJ_space = Kspace_plaquette(G0_IaJb_iw)
convert_to_K_space( solver.G0_iw, G0_IaJb_iw )
h_int = get_h_int(U)
try:
dct = deepcopy(solver_data_package['solve_parameters'])
del dct['U']
if printout: print "[Node ",mpi.rank,"] about to run..."
solver.solve(h_int = h_int, **dct )
if printout: print "[Node ",mpi.rank,"] finished running successfully!"
except Exception as e:
print "[Node ",mpi.rank,"] ERROR: crash during running solver"
tasks = {
'construct': construct,
'run': run
}
tasks.update(additional_tasks)
print "[ Node",mpi.rank,"]: tasks: ",tasks
slave_run(solver_data_package, printout=False, tasks = tasks)
@staticmethod
def dump(solver, archive_name, suffix=''):
dct = {
'G_iw': solver.G_iw,
'G_tau': solver.G_tau,
'Sigma_iw': solver.Sigma_iw,
'G0_iw': solver.G0_iw,
'G_l': solver.G_l
}
A = HDFArchive(archive_name)
A['solver%s'%suffix] = dct
######################################################################################################################3
######################################################################################################################3
######################################################################################################################3
####### cthyb:
class cthyb:
@staticmethod
def initialize_solver(
nambu=False,
solver_data_package = None,
beta = None,
nsites = None,
niw = None,
ntau = 100000,
):
if solver_data_package is None: solver_data_package = {}
if nambu:
gf_struct = [['nambu', range(2*nsites)]]
else:
gf_struct = [['up', range(nsites)], ['dn', range(nsites)]]
assert ntau>2*niw, "solvers.ctint.initialize_solvers: ERROR! ntau too small!!"
solver_data_package['constructor_parameters']={}
solver_data_package['constructor_parameters']['beta'] = beta
solver_data_package['constructor_parameters']['n_iw'] = niw
solver_data_package['constructor_parameters']['n_tau'] = ntau
solver_data_package['constructor_parameters']['gf_struct'] = gf_struct
solver_data_package['tag'] = 'construct'
if mpi.is_master_node(): print "solver_data_package:", solver_data_package
if mpi.size>1: solver_data_package = mpi.bcast(solver_data_package)
return CthybSolver( **solver_data_package['constructor_parameters'] )
@staticmethod
def run(
solver,
Us,
nambu=False,
n_cycles=20000,
max_time = 5*60,
solver_data_package = None,
only_sign = False
):
block_names = [name for name,g in solver.G0_iw]
if nambu: assert len(block_names)==1, "in Nambu we have one block!!"
else: assert len(block_names)==2, "we need two blocks!!"
N_states = len(solver.G0_iw[block_names[0]].data[0,0,:])
if nambu: assert N_states % 2 == 0, "in nambu there needs to be an even number of states"
gf_struct = {}
for bn in block_names:
gf_struct[bn] = range(N_states)
if nambu:
nsites = N_states/2
assert nsites==len(Us), " must be: nsites==len(Us)!!!"
h_int = -Us[0] * n(block_names[0],0)*n(block_names[0],nsites)
for i in range(1,nsites):
h_int += -Us[i] * n(block_names[0],i)*n(block_names[0],i+nsites)
else:
assert N_states==len(Us), " must be: N_states==len(Us)!!!"
h_int = Us[0] * n(block_names[0],0)*n(block_names[1],0)
for i in range(1,N_states):
h_int += Us[i] * n(block_names[0],i)*n(block_names[1],i)
if solver_data_package is None: solver_data_package = {}
solver_data_package['solve_parameters'] = {}
solver_data_package['solve_parameters']['Us'] = Us
solver_data_package['solve_parameters']['max_time'] = max_time
solver_data_package['solve_parameters']["random_name"] = ""
solver_data_package['solve_parameters']["random_seed"] = 123 * mpi.rank + 567
solver_data_package['solve_parameters']["length_cycle"] = 50
solver_data_package['solve_parameters']["n_warmup_cycles"] = 50#0
solver_data_package['solve_parameters']["n_cycles"] = 10000000
solver_data_package['solve_parameters']["measure_g_l"] = True
solver_data_package['solve_parameters']["move_double"] = True
solver_data_package['solve_parameters']["perform_tail_fit"] = True
solver_data_package['solve_parameters']["fit_max_moment"] = 2
print solver_data_package['solve_parameters']
solver_data_package['G0_iw'] = solver.G0_iw
solver_data_package['tag'] = 'run'
if mpi.size>1:
if mpi.is_master_node(): print "broadcasting solver_data_package!!"
solver_data_package = mpi.bcast(solver_data_package)
if mpi.is_master_node(): print "about to run "
dct = deepcopy(solver_data_package['solve_parameters'])
del dct['Us']
try:
solver.solve(h_int = h_int, **dct )
except Exception as e:
A = HDFArchive('black_box','w')
A['solver']=solver
del A
raise e
if mpi.is_master_node(): print "average sign: ",solver.average_sign
@staticmethod
def slave_run(solver_data_package, printout=True, additional_tasks = {}):
internal_data = {}
def construct(solver_data_package):
if printout: print "[Node ",mpi.rank,"] constructing solvers!!!"
internal_data['solver'] = CthybSolver( **(solver_data_package['constructor_parameters']) )
internal_data['gf_struct'] = solver_data_package['constructor_parameters']['gf_struct']
def run(solver_data_package):
solver = internal_data['solver']
gf_struct = internal_data['gf_struct']
solver.G0_iw << solver_data_package['G0_iw']
Us = solver_data_package['solve_parameters']['Us']
block_names = [ bl[0] for bl in gf_struct ]
print "block names: ",block_names
if len(block_names)==1: nambu=True
else: nambu=False
N_states = len(gf_struct[0][1])
if nambu:
nsites = N_states/2
h_int = -Us[0] * n(block_names[0],0)*n(block_names[0],nsites)
for i in range(1,nsites):
h_int += -Us[i] * n(block_names[0],i)*n(block_names[0],i+nsites)
else:
h_int = Us[0] * n(block_names[0],0)*n(block_names[1],0)
for i in range(1,N_states):
h_int += Us[i] * n(block_names[0],i)*n(block_names[1],i)
try:
solver = internal_data['solver']
gf_struct = internal_data['gf_struct']
dct = deepcopy(solver_data_package['solve_parameters'])
del dct['Us']
if printout: print "[Node ",mpi.rank,"] about to run..."
solver.solve(h_int = h_int, **dct )
if printout: print "[Node ",mpi.rank,"] finished running successfully!"
except Exception as e:
print "[Node ",mpi.rank,"] ERROR: crash during running solver"
tasks = {
'construct': construct,
'run': run
}
tasks.update(additional_tasks)
print "[ Node",mpi.rank,"]: tasks: ",tasks
slave_run(solver_data_package, printout=False, tasks = tasks)
@staticmethod
def dump(solver, archive_name, suffix=''):
dct = {
'G_iw': solver.G_iw,
'G_tau': solver.G_tau,
'Sigma_iw': solver.Sigma_iw,
'G0_iw': solver.G0_iw,
'G_l': solver.G_l
}
A = HDFArchive(archive_name)
A['solver%s'%suffix] = dct