main.py

# Main program for IM-SRG(2).


# Author: Jacob Davison
# Date:   07/10/2019

# import packages, libraries, and modules
# libraries
from scipy.integrate import odeint, ode
import numpy as np
import time
import pickle

import matplotlib.pyplot as plt
import tracemalloc
import os, sys
#from memory_profiler import profile
import itertools
import random
import tensornetwork as tn
#tn.set_default_backend("tensorflow")

# user files
from oop_imsrg.hamiltonian import *
from oop_imsrg.occupation_tensors import *
from oop_imsrg.generator import *
from oop_imsrg.flow import *
from oop_imsrg.plot_data import *
# from oop_imsrg.display_memory import *
import oop_imsrg.ci_pairing.cipy_pairing_plus_ph as ci_matrix
from oop_imsrg.tests2B import *

def get_vacuum_coeffs(E, f, G, basis, holes):

    H2B = G
    H1B = f - np.trace(G[np.ix_(basis,holes,basis,holes)], axis1=1,axis2=3) 

    Gnode = tn.Node(G[np.ix_(holes,holes,holes,holes)])
    Gnode[0] ^ Gnode[2]
    Gnode[1] ^ Gnode[3]
    result_ij = Gnode @ Gnode


    H0B = E - np.trace(H1B[np.ix_(holes,holes)]) - 0.5*result_ij.tensor

    #print(result_ij.tensor, result_ji.tensor)
    return (H0B, H1B, H2B)


# @profile
def derivative(t, y, hamiltonian, occ_tensors, generator, flow):
    """Defines the derivative to pass into ode object.

    Arguments:
    (required by scipy.integrate.ode)
    t -- points at which to solve for y
    y -- in this case, 1D array that contains E, f, G

    (additional parameters)
    hamiltonian -- Hamiltonian object
    occ_tensors -- OccupationTensors object
    generator   -- Generator object
    flow        -- Flow object

    Returns:

    dy -- next step in flow"""

    assert isinstance(hamiltonian, Hamiltonian), "Arg 2 must be Hamiltonian object"
    assert isinstance(occ_tensors, OccupationTensors), "Arg 3 must be OccupationTensors object"
    assert isinstance(generator, Generator), "Arg 4 must be Generator object"
    assert isinstance(flow, Flow), "Arg 5 must be a Flow object"

    E, f, G = ravel(y, hamiltonian.n_sp_states)

#    timefi = time.time()
    generator.f = f
#    timeff = time.time()

#    timegi = time.time()
    generator.G = G
#    timegf = time.time()

#    timefli = time.time()
    dE, df, dG = flow.flow(generator)
#    timeflf = time.time()

    # print("""
    # f time:     {:2.4f} s
    # G time:     {:2.4f} s
    # Flow time:  {:2.4f} s
    # """.format(timeff-timefi, timegf-timegi, timeflf-timefli))

    dy = unravel(dE, df, dG)

    return dy

# @profile
def unravel(E, f, G):
    """Transforms E, f, and G into a 1D array. Facilitates
    compatability with scipy.integrate.ode.

    Arguments:

    E, f, G -- normal-ordered pieces of Hamiltonian

    Returns:

    concatenation of tensors peeled into 1D arrays"""
    unravel_E = np.reshape(E, -1)
    unravel_f = np.reshape(f, -1)
    unravel_G = np.reshape(G, -1)

    return np.concatenate([unravel_E, unravel_f, unravel_G], axis=0)

# @profile
def ravel(y, bas_len):
    """Transforms 1D array into E, f, and G. Facilitates
    compatability with scipy.integrate.ode.

    Arguments:

    y       -- 1D data array (output from unravel)
    bas_len -- length of single particle basis

    Returns:

    E, f, G -- normal-ordered pieces of Hamiltonian
    """

    # bas_len = len(np.append(holes,particles))

    ravel_E = np.reshape(y[0], ())
    ravel_f = np.reshape(y[1:bas_len**2+1], (bas_len, bas_len))
    ravel_G = np.reshape(y[bas_len**2+1:bas_len**2+1+bas_len**4],
                         (bas_len, bas_len, bas_len, bas_len))
    

    return(ravel_E, ravel_f, ravel_G)

# @profile
def main(n_holes, n_particles, ref=[], d=1.0, g=0.5, pb=0.0, verbose=1, flow_data_log=0, generator='wegner', output_root='.'):
    """Main method uses scipy.integrate.ode to solve the IMSRG(2) flow
    equations.

    Arguments:
    
    n_holes -- number of hole states in the SP basis (int)
    n_particles -- number of particle states in the SP basis (int)
    
    Keyword arguments:
    
    ref           -- reference state for the IM-SRG flow (1D array)
    d             -- energy spacing in Pairing model (default: 1.0)
    g             -- pairing strength in Pairing model (default: 0.5)
    pb            -- pair-breaking in Pairing-plus-ph model (default: 0.0)
    verbose       -- toggles output of flow information (default: 1)
    flow_data_log -- toggles output of flow data (pickled IM-SRG coefficients every 10 integrator steps) (default: 0)
    generator     -- specify generator to produce IM-SRG flow (default: wegner)
    output_root   -- specify folder for output files

    Returns:

    convergence -- 0 if diverged, 1 if converged (little bit outdated)
    iters       -- number of iterations before integrator stopped
    d           -- energy spacing in pairing model
    g           -- pairing strength in pairing model
    pb          -- pair-breaking strength in Pairing-plus-ph model
    num_sp      -- number of single particle states
    s_vals      -- 1D array of flow parameter values
    E_vals      -- 1D array of zero-body energy values
    time_str    -- time taken for flow completion (string)
    """
    
    start = time.time() # start full timer

    initi = time.time() # start instantiation timer

    if not os.path.exists(output_root):
        os.mkdir(output_root)

    if ref == []:
        ha = PairingHamiltonian2B(n_holes, n_particles, d=d, g=g, pb=pb)
        ref = ha.reference # this is just for printing
    else:
        ha = PairingHamiltonian2B(n_holes, n_particles, ref=ref, d=d, g=g, pb=pb)

    ot = OccupationTensors(ha.sp_basis, ha.reference)

    generator_dict = {'wegner':WegnerGenerator(ha, ot), 
                      'white':WhiteGenerator(ha),
                      'white_mp':WhiteGeneratorMP(ha),
                      'brillouin':BrillouinGenerator(ha),
                      'imtime':ImTimeGenerator(ha)}

    wg = generator_dict[generator] #WegnerGenerator(ha, ot)
    fl = Flow_IMSRG2(ha, ot) 

    initf = time.time() # finish instantiation timer

    if verbose:
        print("Initialized objects in {:2.4f} seconds\n".format(initf-initi))

    if verbose:
        print("""Pairing model IM-SRG(2) flow:
        Generator      = {}
        d              = {:2.4f}
        g              = {:2.4f}
        pb             = {:2.4f}
        SP basis size  = {:2d}
        n_holes        = {:2d}
        n_particles    = {:2d}
        ref            = {d}""".format(generator, ha.d, ha.g, ha.pb, ha.n_sp_states,
                                       len(ha.holes), len(ha.particles),
                                       d=ref) )
    if verbose:
        print("Flowing...")
    flowi = time.time()

    # --- Solve the IM-SRG flow
    y0 = unravel(ha.E, ha.f, ha.G)
    H0B, H1B, H2B = get_vacuum_coeffs(ha.E, ha.f, ha.G, ha.sp_basis, ha.holes)
    zero, eta1B_vac, eta2B_vac = get_vacuum_coeffs(0.0, wg.eta1B, wg.eta2B, ha.sp_basis, ha.holes)
    pickle.dump( (H0B, H1B, H2B, eta1B_vac, eta2B_vac), open( output_root+"/vac_coeffs_unevolved.p", "wb" ) )

    solver = ode(derivative,jac=None)
    solver.set_integrator('vode', method='bdf', order=5, nsteps=1000)
    solver.set_f_params(ha, ot, wg, fl)
    solver.set_initial_value(y0, 0.)

    sfinal = 50
#    ds = 1
    s_vals = []
    E_vals = []

    iters = 0
    convergence = 0

    if verbose:
        print("iter,      \t    s, \t         E, \t         ||eta1B||, \t         ||eta2B||")
        
    while solver.successful() and solver.t < sfinal:

        #print('solver success,', solver.successful())

        ys = solver.integrate(sfinal, step=True)
        Es, fs, Gs = ravel(ys, ha.n_sp_states)
        s_vals.append(solver.t)
        E_vals.append(Es)

        if iters %10 == 0 and verbose: 
            norm_eta1B = np.linalg.norm(np.ravel(wg.eta1B))
            norm_eta2B = np.linalg.norm(np.ravel(wg.eta2B))
            print("{:>6d}, \t {:0.4f}, \t {:0.8f}, \t {:0.8f}, \t {:0.8f}".format(iters, 
                                                                                  solver.t, 
                                                                                  Es,
                                                                                  norm_eta1B,
                                                                                  norm_eta2B))
        
        if flow_data_log and iters %10 == 0:
            H0B, H1B, H2B = get_vacuum_coeffs(Es, fs, Gs, ha.sp_basis, ha.holes)
            zero, eta1B_vac, eta2B_vac = get_vacuum_coeffs(0.0, wg.eta1B, wg.eta2B, ha.sp_basis, ha.holes)
            fname = output_root+'/vac_coeffs_flow_c{}.p'.format(iters)
            pickle.dump((solver.t, H0B, H1B, H2B, eta1B_vac, eta2B_vac), open(fname, 'wb'))

#        if iters %20 == 0 and verbose:
#            coeffs = get_vacuum_coeffs(Es, fs, Gs, ha.sp_basis, ha.holes)
#            pickle.dump( coeffs, open( "mixed_state_test/pickled_coeffs/vac_coeffs_s{}.p".format(iters), "wb" ) )

        if len(E_vals) > 100 and abs(E_vals[-1] - E_vals[-2]) < 10**-8 and E_vals[-1] != E_vals[0]:

            if verbose: print("---- Energy converged at iter {:>06d} with energy {:1.8f}\n".format(iters,E_vals[-1]))
            convergence = 1
            break

        # if len(E_vals) > 100 and abs(E_vals[-1] - E_vals[-2]) > 1:
        #     if verbose: print("---- Energy diverged at iter {:>06d} with energy {:3.8f}\n".format(iters,E_vals[-1]))
        #     break

        if iters > 10000:
            if verbose: print("---- Energy diverged at iter {:>06d} with energy {:3.8f}\n".format(iters,E_vals[-1]))
            break

        # if iters % 1000 == 0 and verbose:
        #     print('Iteration {:>06d}'.format(iters))

        iters += 1
        #print(solver.successful())
    flowf = time.time()
    end = time.time()
    time_str = "{:2.5f}".format(end-start)

    if verbose: print("IM-SRG(2) converged in {:2.5f} seconds".format(flowf-flowi))

    H0B, H1B, H2B = get_vacuum_coeffs(Es, fs, Gs, ha.sp_basis, ha.holes)
    zero, eta1B_vac, eta2B_vac = get_vacuum_coeffs(0.0, wg.eta1B, wg.eta2B, ha.sp_basis, ha.holes)
    #pickle.dump( coeffs, open( "mixed_state_test/pickled_coeffs/vac_coeffs_evolved.p", "wb" ) )
    pickle.dump((H0B, H1B, H2B, eta1B_vac, eta2B_vac), open(output_root+'/vac_coeffs_evolved.p', 'wb'))

    num_sp = n_holes+n_particles

    del ha, ot, wg, fl, solver, y0, sfinal
    
    return (convergence, iters, d, g, pb, num_sp, s_vals, E_vals, time_str)
 

if __name__ == '__main__':


    #test_exact('plots_exact_2b/', main)
    # refs = list(map("".join, itertools.permutations('11110000')))
    # refs = list(dict.fromkeys(refs)) # remove duplicates
    # refs = [list(map(int, list(ref))) for ref in refs]


    # TESTING MIXED STATE --------------------------------------------
    # refs = [[1,1,1,1,0,0,0,0],[1,1,0,0,1,1,0,0],[1,1,0,0,0,0,1,1],
    #         [0,0,1,1,1,1,0,0],[0,0,1,1,0,0,1,1],[0,0,0,0,1,1,1,1]]
    

    # gsws = [0.99, 0.985,0.975,0.95,0.9,0.85,0.8]#,0.75,0.7,0.65,0.6,0.55,0.5]
    
    # E_data_full = []
    # for gsw in gsws:
    #     E_data = []
    #     count = 0
    #     rsw = (1-gsw)
    #     for i in range(len(refs)):
    #         ref = np.zeros_like(refs[0])
    #         E = 0.0
    #         if i == 0: 
    #             ref = refs[0]
    #             data = main(4,4,ref=ref,verbose=0)
    #             E = (data[7])[-1]
    #             count += 1
    #         else:
    #             esum = np.zeros_like(refs[0])
    #             for state in refs[1:count+1]:
    #                 esum = np.add(esum,state)
    #             print(esum)
    #             ref = gsw*np.array(refs[0]) + rsw/count*(esum)
    #             data = main(4,4,ref=ref,verbose=0)
    #             E = (data[7])[-1]
    #             count += 1
    #         print("{:0.8f}, {}, {f}".format(E, sum(ref), f=ref))
    #         E_data.append(E)
    #     E_data_full.append(E_data)

    # exact = ci_matrix.exact_diagonalization(1.0, 0.5, 0.0)

    # pickle.dump( E_data_full, open( "save.p", "wb" ) )

    # ----------------------------------------------------------------

    refs = [[1,1,1,1,0,0,0,0],[1,1,0,0,1,1,0,0],[1,1,0,0,0,0,1,1],
            [0,0,1,1,1,1,0,0],[0,0,1,1,0,0,1,1]]

    ref = 0.5*np.asarray(refs[0]) + (1.0-0.5)/4.0*(np.asarray(refs[1]) + np.asarray(refs[2]) + np.asarray(refs[3]) + np.asarray(refs[4]))
    # main(4,4, g=5, ref=[1,1,1,1,0,0,0,0])

    
    main(4,4,g=0.5, pb=0.0, generator='white')

    # H1B_true, H2B_true = pickle.load(open('comparison.p','rb'))
    # H1B, H2B = pickle.load(open('vac_coeffs_unevolved.p', 'rb'))
    # print(H1B, H1B_true)

    
    #print(np.array_equal(H2B_true, H2B))
    #main(4,4)
    

    # ref1 = 0.9*refs[0] + 0.1*refs[1]
    # data = main(4,4,ref=ref1)
    # E1 = data[7]

    # ref2 = 0.9*refs[0] + 0.05*(refs[1] + refs[2])
    # data = main(4,4,ref=ref2)
        
#    ref = 0.9*np.array([1,1,1,1,0,0,0,0])+0.1*np.array([0,1,1,1,1,0,0,0])
    
    #main(4,4,ref=ref)

    # exact = ci_matrix.exact_diagonalization(1.0, 0.5, 0.0)

    # fig = plt.figure()

    # for i in range(0,10):
    #     data = main(4,4)
    #     s_vals = data[6]
    #     E_vals = data[7]/exact
    #     plt.plot(s_vals, E_vals)
    # plt.ylim([1+10**-8, 1+10**-6])
    # plt.xlabel('scale param (s)')
    # plt.ylabel('energy')
    # plt.show()


    #-- TESTING TIMINGS -------------------------
    #holes = int(sys.argv[1])

    # print('convergence,iters,d,g,pb,num states,GS energy,total time')
    # for num_pairs in range(1,21):
    #     #print(n)55
    #     #n = int(num_sp/2)
    #     #holes = num_pairs*2
    #     particles = num_pairs*2

    #     convergence,iters,d,g,pb,sp_states,s_vals,E_vals,time_str = main(holes, particles, verbose=0)
    #     print('{},{},{},{},{},{},{},{}'.format(convergence,iters,d,g,pb,sp_states,E_vals[-1],time_str))
    
    #     del convergence, iters, d, g, pb, sp_states, s_vals, E_vals, time_str