dice_write.py

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# Import packages
from DicePy.dice_defaults import *
 
#-----------------------------
# MINOR FUNCTION DEFINITIONS -
#-----------------------------
 
 
def isint(s):
    try: 
        int(s)
        return True
    except ValueError:
        return False
 
 
def isfloat(s):
    try: 
        float(s)
        return True
    except ValueError:
        return False
 
 
def query_default(param,default):
    print('')
    print('Would you like to use default values for the {:} grid? - Yes (y) or No (n)'.format(param))
    print('Default: min={:}, max={:}, num={:}'.format(default[0],default[1],default[2]))
    use_def = input('Your response ("y" or "n"): ')
    options = ['y','n']
    while not (use_def in options):
        print('')
        print('Error: Invalid response, please enter "y" or "n", without quotes.')
        use_def = input('Your response: ')
    
    return use_def
 
 
def query_step(prompt,tag,defaults,idx):
    step = 0
    print('')
    while not(step>0):
        print(prompt)
        print('Default: ',tag,'=',defaults[idx])
        step = input('Your response: ')
 
        if step=='':
            break # Use default
        elif not(isint(step)):
            print('')
            print('Error: Invalid response. The program is expecting a positive integer, or blank for default.')
            print('Please have another go.')
            step = 0 
            continue
        else:
            step = int(step) 
            if not(step>0):
                print('')
                print('Error: Invalid response. The program is expecting an positive integer, or blank for default.')
                print('Please have another go.')          
            
    return step
 
 
 
def query_posfloat(prompt,tag,defaults,idx=None):
    pf = -1.0
    print('')
    while not(pf>0.0):
        print(prompt)
        if idx==None:
            print('Default: ',tag,'=',defaults)
        else:
            print('Default: ',tag,'=',defaults[idx])
        pf = input('Your response: ')
 
        if pf=='':
            break # Use default
        elif not(isfloat(pf)):
            print('')
            print('Error: Invalid response. The program is expecting a positive float, or blank for default.')
            print('Please have another go.')
            pf = -1.0
            continue
        else:
            pf = float(pf) 
            if not(pf>0.0):
                print('')
                print('Error: Invalid response. The program is expecting an positive float, or blank for default.') 
                print('Please have another go.') 
                
    return pf
 
 
 
def query_grid(param):
     # Minimum
    mini = input('Enter minimum value for {:} grid: '.format(param))
    while not(isfloat(mini)):
        print('')
        print('Error: Invalid response. The program is expecting a float.')        
        mini = input('Enter minimum value for {:} grid: '.format(param))
    mini=float(mini)
 
    # Maximum
    maxi = mini - 1.0
    while maxi < mini:
        maxi = input('Enter maximum value for {:} grid: '.format(param))
        while not(isfloat(maxi)):
            print('')
            print('Error: Invalid response. The program is expecting a float.')            
            maxi = input('Enter maximum value for {:} grid: '.format(param))
        maxi = float(maxi)
        if maxi < mini:
            print('')
            print('Error: Invalid response. Choose a maximum value that is larger than your chosen minimum={:}.'.format(mini))
            
    # Number of grid points
    num = 0
    while num < 1:
        num = input('Enter integer number of grid points (inclusive of max & min): ')
        while not(isint(num)):
            print('')
            print('Error: Invalid response. The program is expecting a positive integer.')
            num = input('Enter integer number of grid points (inclusive of max & min): ')
        num = int(num)
        if num < 1:
            print('')
            print('Error: Invalid response. The program is expecting a positive integer.')
    
    # Return values as strings
    return str(mini), str(maxi), str(num)
 
#------------------------
# MAJOR WRITE FUNCTIONS -
#------------------------
 
 
def query_params():
 
    # Initialize Dictionaries
    control, params = {}, {}
 
    # Query the System
    print('')
    print('Which system would you like to solve?')
    print('a) Quantum Harmonic Oscillator')
    print('b) Hydrogen Molecule Ion H2+')
    print('c) Hydrogen Molecule H2')
    print('d) Run Test Cases')
    sys = input('Your response ("a", "b", "c" or "d"): ')
    # Check system value
    options = ['a','b','c','d']
    while not (sys in options):
        print('')
        print('Error: Invalid response, please enter "a", "b", "c" or "d", without quotes.')
        sys = input('Your response: ')
    # Report system setting
    settings = ["'QHO'","'H2plus'","'H2'","'test'"]
    messages = ['Quantum Harmonic Oscillator','Hydrogen Molecule Ion','Hydrogen Molecule','Test Cases']
    sys_idx = options.index(sys)
    control['p_system'] = settings[sys_idx]
    print('')
    print('You have chosen the ' + messages[options.index(sys)] + '.')
 
 
    # For Test Cases (d), no more parameters are required
    if sys=='d':
        return control,'test'
 
    # Query the Calculation
    print('')
    print('What type of calculation would you like to perform?')
    print('a) Equilibration run, to determine burning & thinning step sizes')
    print('b) VQMC calculation')
    calc = input('Your response ("a" or "b"): ')
    # Check calculation value
    options = ['a','b']
    while not (calc in options):
        print('Error: Invalid response, please enter "a" or "b", without quotes.')
        calc = input('Your response: ')
    # Report calculation setting
    settings = ['.TRUE.','.FALSE.']
    messages = ['an Equilibration run.','a VQMC calculation.',]
    control['run_equil'] = settings[options.index(calc)]
    print('')
    print('You have chosen to do ' + messages[options.index(calc)])
 
    # Assume this is not a restart run
    control['run_restart'] = '.FALSE.'
 
    # Query if restart files should be written
    print('')
    print('Would you like the program to write restart files? - Yes (y) or No (n)')
    w_res = input('Your response ("y" or "n"): ')
    # Check response
    options = ['y','n']
    while not (w_res in options):
        print('')
        print('Error: Invalid response, please enter "y" or "n", without quotes.')
        w_res = input('Your response: ')
    # Report response
    settings = ['.TRUE.','.FALSE.']
    messages = ['to','not to',]
    control['write_restart'] = settings[options.index(w_res)]
    print('')
    print('You have requested the program {:} write restart files.'. format(messages[options.index(w_res)]))
 
    # Query restart frequency
    if w_res=='y':
        print('')
        print('By default, restart files will be written after the MMC loop of every grid point in the parameter optimization.')
        print('If you want the restart files to be written less frequently, enter the required interval of grid points.')
        print('Else, for the default behaviour, leave a blank response below (ie., press \'Enter\').')
        prompt='Enter interval of points in grid-search for writing restart files.'
        tag='restart_num'
        steps = query_step(prompt, tag, d_rnum, sys_idx)
        if steps == '':
            control[tag] = 1 # Use default
        else:
            control[tag] = str(steps) 
 
    # For QMC calculations, query if Markov chains should be written
    if calc=='b':
        # Query write_chains
        print('')
        print('Would you like the program to save the Markov chains (after burning & thinning)?')
        print('y) Yes, I would like a detailed output for wavefunction visualization.')
        print('n) No, just give me the final energies and optimized parameters.')
        temp = input('Your response ("y" or "n"): ')
        # Check response
        options = ['y','n']
        while not (temp in options):
            print('')
            print('Error: Invalid response, please enter "y" or "n", without quotes.')
            temp = input('Your response: ')
        # Report setting
        settings = ['.TRUE.','.FALSE.']
        messages = ['output', 'not output']
        control['write_chains'] = settings[options.index(temp)]
        print('')
        print('Your have requested the program to {:} the Markov chains.'.format(messages[options.index(temp)]))
 
    # Query if logfile should be written
    print('')
    print('Would you like the program to write a logfile? - Yes (y) or No (n)')
    temp = input('Your response ("y" or "n"): ')
    # Check response
    options = ['y','n']
    while not (temp in options):
        print('')
        print('Error: Invalid response, please enter "y" or "n", without quotes.')
        temp = input('Your response: ')
    # Report setting
    settings = ['.TRUE.','.FALSE.']
    messages = ['to','not to',]
    control['write_log'] = settings[options.index(temp)]
    print('')
    print('You have requested the program {:} write a logfile.'. format(messages[options.index(temp)]))
 
 
    # Message on defaults
    print('')
    print('###')
    print('If you wish to use defaults for any prompt that follows, leave a blank response for it (ie., press \'Enter\').')
    print('###')
 
 
    # Query total number of steps
    tag = 'steps'
    prompt = 'Enter total number of MMC steps.'
    if calc=='a':
        d_steps=d_equi_steps.copy()
    else:
        d_steps=d_vqmc_steps.copy()
    steps = query_step(prompt,tag,d_steps,sys_idx)
    if steps=='':
        steps = d_steps[sys_idx] # Use default
    else:
        params[tag] = str(steps) # Store user input
    
 
 
    # For QMC calculations only, include burning & thinning steps
    if calc=='b':
 
        # Query step size for burning
        tag = 'burn_step'
        prompt = 'Enter an integer step-size for burning.'
        b_step = steps + 1
        while not(b_step<steps or b_step==''):
            b_step = query_step(prompt,tag,d_bstep,sys_idx)
            if b_step=='':
                b_step = d_bstep[sys_idx] # Use default
            elif b_step<steps:
                params[tag] = str(b_step) # Store user input
            else:
                print('')
                print('Error: Invalid response. The program is expecting burn_step < {:} as you chose steps={:}.'.format(steps,steps))
                print ('Please have another go.')
 
        # Query step size for thinning
        tag = 'thin_step'
        prompt = 'Enter an integer step-size for thinning.'
        t_max = steps - b_step
        t_step = t_max + 1
        while not(t_step<t_max or t_step==''):
            t_step = query_step(prompt,tag,d_tstep,sys_idx)
            if t_step=='':
                t_step = d_tstep[sys_idx] # Use default
            elif b_step<steps:
                params[tag] = str(t_step) # Store user input
            else:
                print('')
                print('Error: Invalid response. The program is expecting thin_step < {:} as you chose steps-burn_steps={:}.'.format(t_max,t_max))
                print ('Please have another go.')
 
 
    # Query rcut
    tag='rcut'
    prompt='Enter cutoff radial distance (in Bohr) for MMC search.'
    temp = query_posfloat(prompt,tag,d_rcut,sys_idx)
    if temp!='':
        params[tag] = str(temp)
 
 
    # Query sigma
    tag='sigma'
    prompt='Enter sigma, the standard deviation of the Gaussian used to propose MMC steps.'
    temp = query_posfloat(prompt,tag,d_rcut,sys_idx)
    if temp!='':
        params[tag] = str(temp)
 
 
    # Problem specific parameters
 
    # QHO
    if sys=='a':
 
        # Parameter information - alpha
        print('')
        print('Quantity of interest "alpha" is the factor in the exponent of the Quantum Harmonic Oscillator system.')
        
 
        # Check if user wants defaults
        tag = 'alpha'
        use_def = query_default(tag,d_alpha)
 
        # If not defaults, query grid for alpha
        if use_def == 'n':
            mini, maxi, num = query_grid(tag)
            params[tag] = '{:}, {:}, {:}'.format(mini, maxi, num)
 
    
    # H2plus
    elif sys=='b':
 
        # Query parameter search method
        tag = 'auto_params'
        print('')
        print('Which method would you like to use for parameter optimization at each bondlength?')
        print('a) Automatic search by conjugate-gradient method, starting from a trial value for c.')
        print('b) Grid search, over an input grid of trial values for c')
        auto = input('Your response ("a" or "b"): ')
        # Check response
        options = ['a','b']
        while not (auto in options):
            print('Error: Invalid response, please enter "a" or "b", without quotes.')
            auto = input('Your response: ')
        # Record response
        settings = ['.TRUE.','.FALSE.']
        params[tag] = settings[options.index(auto)]
 
        # Query ham_fdstep - only for developers
        #tag='ham_fdstep'
        #prompt='Enter finite difference step for differentiation of the H2-ion Hamiltonian.'
        #temp = query_posfloat(prompt,tag,d_ham_fdstep)
        #if temp!='':
        #    params[tag] = str(temp)
        
        # Parameter information -  c
        print('')
        print('Parameter "c" is a coefficient in the Hydrogen Ion wavefunction.')
        print('')
 
        if auto=='a':
 
            # Query c_fdstep - only for developers
            #tag='c_fdstep'
            #prompt='Enter finite difference step for conjugate-gradient search of parameter c.'
            #temp = query_posfloat(prompt,tag,d_c_fdstep)
            #if temp!='':
            #    params[tag] = str(temp)
 
            # Query start value for auto-search of parameter c
            tag='c'
            prompt='Enter starting guess value for the conjugate-gradient search of parameter c.'
            temp = query_posfloat(prompt,tag,d_c)
            if temp!='':
                params[tag] = str(temp)
 
        else:
 
            # Check if user wants defaults
            tag = 'c_grid'
            use_def = query_default(tag, d_c_grid)
 
            # If not defaults, query grid for c
            if use_def == 'n':
                mini, maxi, num = query_grid(tag)
                params[tag] = '{:}, {:}, {:}'.format(mini, maxi, num)
        
 
            # Parameter information - bond
            print('')
            print('Quantity of interest "bond" is the Hydrogen bondlength in Bohr units.')
            print('')
 
            # Check if user wants defaults
            tag = 'bond'
            use_def = query_default(tag,d_bond_h2plus)
 
            # If not defaults, query grid for c
            if use_def == 'n':
                mini, maxi, num = query_grid(tag)
                params[tag] = '{:}, {:}, {:}'.format(mini, maxi, num)
 
    # H2
    elif sys=='c':
 
        # Query parameter search method
        tag = 'auto_params'
        print('')
        print('Which method would you like to use for parameter optimization at each bondlength?')
        print('a) Automatic search by conjugate-gradient method, starting from a trial value for beta.')
        print('b) Grid search, over an input grid of trial values for beta')
        auto = input('Your response ("a" or "b"): ')
        # Check response
        options = ['a','b']
        while not (auto in options):
            print('Error: Invalid response, please enter "a" or "b", without quotes.')
            auto = input('Your response: ')
        # Record response
        settings = ['.TRUE.','.FALSE.']
        params[tag] = settings[options.index(auto)]
 
        # Parameter information -  c
        print('')
        print('Parameter "beta" is a coefficient in the Hydrogen Molecule wavefunction.')
        print('')
 
        if auto=='a':
 
            # Query start value for auto-search of parameter c
            tag='beta'
            prompt='Enter starting guess value for the conjugate-gradient search of parameter beta.'
            temp = query_posfloat(prompt,tag,d_beta)
            if temp!='':
                params[tag] = str(temp)
 
        else:
 
            # Check if user wants defaults
            tag = 'beta_grid'
            use_def = query_default(tag, d_beta_grid)
 
            # If not defaults, query grid for c
            if use_def == 'n':
                mini, maxi, num = query_grid(tag)
                params[tag] = '{:}, {:}, {:}'.format(mini, maxi, num)
        
 
            # Parameter information - bond
            print('')
            print('Quantity of interest "bond" is the Hydrogen bondlength in Bohr units.')
            print('')
 
            # Check if user wants defaults
            tag = 'bond'
            use_def = query_default(tag,d_bond_h2)
 
            # If not defaults, query grid for c
            if use_def == 'n':
                mini, maxi, num = query_grid(tag)
                params[tag] = '{:}, {:}, {:}'.format(mini, maxi, num)
    
 
    # Return dictionaries with user inputs
    return control, params
 
 
 
def write_params(control,params):
    
    # Open the file
    f = open('params.txt','w')
 
    # CONTROL namelist
    f.write('&CONTROL\n')
    for tag in control.keys():
        f.write(tag+' \t= '+str(control[tag])+'\n')
    f.write('/\n')
 
    # PARAMETERS namelist
    if params == 'test':
        f.write('&PARAMETERS\n')
        f.write('\\ \n')
    else:
        f.write('&PARAMETERS\n')
        sys = control['p_system'].replace("'","")
 
        for tag in params.keys():
            f.write(sys+'%'+tag+' \t= '+params[tag]+'\n')
        f.write('/\n')
 
    # Close the file
    f.close()