repo.DicePy.dice_check Namespace Reference

Functions
def	isvalid (tag, value, options)
	Checks the validity of the input value given for a tag present in params.txt. More...
def	default_message (tag, dval)
	Subroutine that notifies the user when defaults are being used for a certain parameter. More...
def	check_step (tag, tags, params, defaults, idx=None)
	Checks the input value of a parameter that is expected to be an integer step. More...
def	check_float (tag, tags, params, defaults, idx=None)
	Checks the input value of a parameter that is expected to be a float. More...
def	check_grid (tag, tags, params, default_grid)
	Checks the input values for a grid parameter. More...
def	check_inputs (nml)
	Major subroutine that checks the inputs of file params.txt. More...

Function Documentation

isvalid()

def repo.DicePy.dice_check.isvalid	(		tag,
			value,
			options
	)

Checks the validity of the input value given for a tag present in params.txt.

Parameters

[in]	tag	String naming the parameter of interest
[in]	values	Input values for the parameter of interest, from params.txt
[in]	options	List of expected input values for the parameter of interest

Definition at line 23 of file dice_check.py.

def isvalid(tag,value,options):
    if not(value in options):
        print('')
        print('Error: Invalid input \'{:}={:}\'. The program is expecting one of the following inputs:'.format(tag,value))
        print(options)
        print(''); exit()
 

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default_message()

def repo.DicePy.dice_check.default_message	(		tag,
			dval
	)

Subroutine that notifies the user when defaults are being used for a certain parameter.

Parameters

[in]	tag	String naming the parameter of interest
[in]	dval	Default value for parameter of interest

Definition at line 35 of file dice_check.py.

def default_message(tag,dval):
    if len(dval)==1:
        print('')
        print('Note: Tag \'{:}\' is not set. Program will use the default \'{:}={:}\'.'.format(tag,tag,dval))
    else:
        print('')
        print('Note: Tag \'{:}\' is not set. Program will use the following default \'{:}\' grid.'.format(tag,tag))
        print(dval)
 

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check_step()

def repo.DicePy.dice_check.check_step	(		tag,
			tags,
			params,
			defaults,
			idx = None
	)

Checks the input value of a parameter that is expected to be an integer step.

Parameters

[in]	tag	String naming the parameter of interest
[in]	tags	List containing tags present in the PARAMETER namelist
[in]	params	List containing input values for the PARAMETER namelist tags
[in]	defaults	List containing default values for the parameter of interest across systems
[in]	idx	Index of the system defined in param.txt

Return values

val	Integer step value from params.txt
dval	Default step value for parameter of interest

Definition at line 54 of file dice_check.py.

def check_step(tag,tags,params,defaults,idx=None):
    if tag in tags:
        val = params[tag]
        if not(type(val) is int):
            print('')
            print('Error: Invalid input \'{:}={:}\': The program is expecting positive integer for tag \'{:}\'.'.format(tag,val,tag))
            print(''); exit()
        else:
            return val
    else:
        if idx==None:
            dval = defaults
        else:
            dval = defaults[idx]
        default_message(tag,dval)
        return dval
 

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check_float()

def repo.DicePy.dice_check.check_float	(		tag,
			tags,
			params,
			defaults,
			idx = None
	)

Checks the input value of a parameter that is expected to be a float.

Parameters

[in]	tag	String naming the parameter of interest
[in]	tags	List containing tags present in the PARAMETER namelist
[in]	params	List containing input values for the PARAMETER namelist tags
[in]	defaults	List containing default values for the parameter of interest across systems
[in]	idx	Index of the system defined in param.txt

Definition at line 79 of file dice_check.py.

def check_float(tag,tags,params,defaults,idx=None):
    if tag in tags:
        val = params[tag]
        if not(type(val) is float):
            print('')
            print('Error: Invalid input \'{:}={:}\': The program is expecting positive float for tag \'{:}\'.'.format(tag,val,tag))
            print(''); exit()
    else:
        if idx==None:
            dval = defaults
        else:
            dval = defaults[idx]
        default_message(tag,dval)
 

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check_grid()

def repo.DicePy.dice_check.check_grid	(		tag,
			tags,
			params,
			default_grid
	)

Checks the input values for a grid parameter.

Parameters

[in]	tag	String naming the grid parameter of interest
[in]	tags	List containing tags present in the PARAMETER namelist
[in]	params	List containing input values for the PARAMETER namelist tags
[in]	default_grid	Default grid if not specified

Definition at line 100 of file dice_check.py.

def check_grid(tag,tags,params,default_grid):
    if tag in tags:
        length = len(params[tag])
        if length == 3:
            mini, maxi, num = params[tag]
            if not(type(mini) is float):
                print('')
                print('Error: Invalid input \'{:}\' min = {:}: The program is expecting positive float for \'{:}\' grid minimum.'.format(tag,mini,tag))
                print(''); exit()
            elif not(type(maxi) is float):
                print('')
                print('Error: Invalid input \'{:}\' max = {:}: The program is expecting positive float for \'{:}\' grid maximum.'.format(tag,maxi,tag))
                print(''); exit()
            elif mini > maxi:
                print('')
                print('Error: Invalid input: The program requires minimum < maximum for \'{:}\' grid.'.format(tag))
                print(''); exit()
            elif not(type(num) is int):
                print('')
                print('Error: Invalid input \'{:}\' num = {:}: The program is expecting positive integer number of points in \'{:}\' grid.'.format(tag,num,tag))
                print(''); exit()
            elif num <= 0:
                print('')
                print('Error: Invalid input \'{:}\' num = {:}: The program is expecting positive integer number of points in \'{:}\' grid.'.format(tag,num,tag))
                print(''); exit()
            elif mini==maxi and num!=1:
                print('')
                print('Error: Invalid input: For \'{:}\' grid, if minimum=maximum, The program is expecting num=1.'.format(tag))
                print(''); exit()
        else:
            print('')
            print('Error: Invalid input: The program is expecting three input values (minimum, maximum, number of points) for grid \'{:}\'.'.format(tag))
            print(''); exit()
    else:
        default_message(tag,default_grid)
 
 
#------------------------
# MAJOR CHECK FUNCTIONS -
#------------------------
 

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check_inputs()

def repo.DicePy.dice_check.check_inputs

(

nml

)

Major subroutine that checks the inputs of file params.txt.

Checks that required namelists are present in params.txt. Checks that the tags in each namelist are valid. Notifies user of missing tags, for which defaults will be used. Checks that the input values for each tag are of the correct type. Finally, checks that the tags are arranged in the correct order.

Parameters

[in]

nml

Namelist containing the data of params.txt

Definition at line 151 of file dice_check.py.

def check_inputs(nml):
 
    # Check for CONTROL header
    headers = [header for header in nml]
    if not ('control' in headers):
        print('')
        print('Error: Invalid format: CONTROL namelist is missing.')
        print(''); exit()
 
    # Extract tags of CONTROL namelist
    control = nml['control']
    tags = [tag for tag in control]
    ctags = tags.copy()
 
    # Check for invalid tags in CONTROL namelist
    invalid_tags = [tag for tag in ctags if not(tag in corder)]
    if len(invalid_tags)!=0:
        print('')
        print('Error: Invalid tags present in the CONTROL namelist tags.')
        print('Remove the following invalid tags:')
        for tag in invalid_tags:
            print(tag)
        print(''); exit()
 
    # Check order of CONTROL namelist tags
    order = [tag for tag in corder if tag in ctags]
    if not(ctags==order):
        print('')
        print('Error: Invalid format. The CONTROL namelist tags need to be in the following order:')
        print(order)
        print(''); exit()
 
    # Check system
    # Essential tag
    tag = 'p_system'
    if not(tag in tags):
        print('')
        print('Incomplete params.txt: The \'{:}\' tag is missing.'.format(tag))
        print(''); exit()
    p_system = control[tag]
    isvalid(tag,p_system,systems)
 
    # Get system index for defaults
    sys_idx = systems.index(p_system)
 
    # Special Test Case
    if p_system == 'test':
        return
    else:
        # Check for PARAMETERS namelist
        if not ('parameters' in headers):
            print('')
            print('Error: Invalid format: PARAMETERS namelist is missing.')
            print(''); exit()
    
    # Check values in CONTROL namelist
 
    # Check run_equil
    # Default run_equil=.FALSE.
    tag = 'run_equil'
    if tag in tags:
        equi = control[tag]
        isvalid(tag,equi,boolean)
    else:
        default_message(tag,d_equi)
 
    # Check run_restart
    # Default run_restart=.FALSE.
    tag = 'run_restart'
    if tag in tags:
        rres = control[tag]
        isvalid(tag,rres,boolean)
    else:
        default_message(tag,d_rres)
    
    # Check write_restart
    # Default write_restart=.FALSE.
    tag = 'write_restart'
    if tag in tags:
        wres = control[tag]
        isvalid(tag,wres,boolean)
    else:
        wres = d_wres
        default_message(tag,d_wres)
 
    # Check restart_step
    # Default restart_step=1
    if wres:
        tag = 'restart_num'
        if tag in tags:
            rnum = control[tag]
            if not(type(rnum) is int):
                print('')
                print('Error: Invalid input \'{:}={:}\': The program is expecting integer >=0 for tag \'{:}\'.'.format(tag,rnum,tag))
                print(''); exit()
            elif not(rnum>0):
                print('')
                print('Error: Invalid input \'{:}={:}\': The program is expecting a positive integer for tag \'{:}\'.'.format(tag,rnum,tag))
                print(''); exit()
        else:
            default_message(tag,d_rnum)
 
    # Check write_chains
    # Default write_chains=.FALSE. 
    tag = 'write_chains'
    if tag in tags:
        chn = control[tag]
        isvalid(tag,chn,boolean)
        if equi and chn:
            # For equilibration runs, it is redundant to set write_chains=.TRUE.
            print('')
            print('Error: Cannot set write_chain=.TRUE. for equilibration runs.')
            print('       Equilibration runs (run_equil=.TRUE.) automatically output the Markov chains.')
            print('       It is hence redundant to set write_chains=.TRUE. along with run_equil=.TRUE.')
            print('       Please remove the tag "write_chains" from this CONTROL namelist.')
            print(''); exit()
    elif (not equi):
        default_message(tag,d_chn)
 
    # Check write_log
    # Default write_log=.FALSE. 
    tag = 'write_log'
    if tag in tags:
        wlog = control[tag]
        isvalid(tag,wlog,boolean)
    else:
        default_message(tag,d_log)
 
 
    # Check p_system of PARAMETERS namelist
    parameters = nml['parameters']
    sys_small = ['qho','h2plus','h2','test']
    par_sys = [sys for sys in parameters]
    if len(par_sys)==0:
        # Print defaults
        print('')
        print('Note: PARAMETERS namelist is empty.')
        if (equi):
            print('The program will use the following default parameters for equilibration mode.')
            print('steps=',d_equi_steps[sys_idx],', burn_step=0, thin_step=1')
        else:
            print('The program will use the following default parameters for VQMC simulation mode.')
            print('steps=',d_vqmc_steps[sys_idx],', burn_step=',d_bstep[sys_idx],', thin_step=',d_tstep[sys_idx])
        print('rcut=',d_rcut[sys_idx],', sigma=',d_sigma[sys_idx])
        if p_system=='QHO':
            print('alpha=[{:},{:},{:}]'.format(d_alpha[0],d_alpha[1],d_alpha[2]))
        elif p_system=='H2plus':
            print('auto_params=',d_auto_h2plus)
            if d_auto_h2plus=='.TRUE.':
                print('c=',d_c)
            else:
                print('c_grid=[{:},{:},{:}]'.format(d_c_grid[0],d_c_grid[1],d_c_grid[2]))
            print('bond=[{:},{:},{:}]'.format(d_bond_h2plus[0],d_bond_h2plus[1],d_bond_h2plus[2]))
        elif p_system=='H2':
            print('auto_params=',d_auto_h2)
            if d_auto_h2=='.TRUE.':
                print('beta=',d_beta)
            else:
                print('beta_grid=[{:},{:},{:}]'.format(d_beta_grid[0],d_beta_grid[1],d_beta_grid[2]))
            print('bond=[{:},{:},{:}]'.format(d_bond_h2[0],d_bond_h2[1],d_bond_h2[2]))
        return
    elif len(par_sys)>1:
        print('')
        print('Error: Invalid input: Either multiple or no system defitions present in PARAMETERS namelist tags.')
        print('The program is expecting one, and only one, of the following strings before a percent symbol:')
        print(systems)
        print(''); exit()
    elif not (par_sys[0] in sys_small):
        print('')
        print('Error: Invalid system definition in PARAMETERS namelist tags. The program is expecting one of the following strings before a percent symbol:')
        print(systems)
        print(''); exit()
 
    # Extract tags of PARAMETERS namelist
    params = parameters[par_sys[0]]
    tags = [tag for tag in params]
    ptags = tags.copy()
 
    # Check for invalid tags in PARAMMETERS namelist
    if p_system=='QHO':
        porder = porder_qho.copy()
    elif p_system=='H2plus':
        porder = porder_h2plus.copy()
    elif p_system=='H2':
        porder = porder_h2.copy()
    invalid_tags = [tag for tag in ptags if not(tag in porder)]
    if len(invalid_tags)!=0:
        print('')
        print('Error: Invalid tags present in the PARAMETERS namelist tags.')
        print('Remove the following invalid tags:')
        print(invalid_tags)
        print(''); exit()
 
    # Check order of PARAMETERS namelist
    order = [tag for tag in porder if tag in ptags]
    if not(ptags==order):
        print('')
        print('Error: Invalid format. The PARAMETERS namelist tags need to be in the following order:')
        print(order)
        print(''); exit()
    
    # Check values in PARAMETERS namelist
 
    # Check total steps
    steps = check_step('steps',tags,params,d_steps,sys_idx)
 
    # Check burn steps
    bstep = check_step('burn_step',tags,params,d_bstep,sys_idx)
 
    # Check thin steps
    tstep = check_step('thin_step',tags,params,d_tstep,sys_idx)
 
    # Check compatibility of steps
    if bstep >= steps:
        print('')
        print('Error: Incompatable inputs steps={:} and burn_step={:}. The program is expecting burn_step < step.'.format(steps,bstep))
        print(''); exit()
    if tstep >= steps-bstep:
        print('')
        print('Error: Incompatable inputs steps={:}, burn_step={:} and thin_step={:}. The program is expecting thinstep < steps - burn_step.'.format(steps,bstep,tstep))
        print(''); exit()
    if (equi and bstep!=0) or (equi and tstep!=1):
        print('')
        print('Error: Invalid inputs: For equilibration run, the program requires (defaults) burn_step=0 and thin_step=1.')
        print('Either specify these values, or just do not specify these tags so that the program uses the defaults.')
        print(''); exit()
 
    # Check rcut
    check_float('rcut',tags,params,d_rcut,sys_idx)
 
    # Check sigma
    check_float('sigma',tags,params,d_sigma,sys_idx)
 
 
    # System specific parameters
    # QHO
    if p_system=='QHO':
        
        # Check alpha
        check_grid('alpha',tags,params,d_alpha)
 
    # H2plus
    elif p_system=='H2plus':
 
        # Check auto_params
        # Default auto_params=.TRUE.
        tag = 'auto_params'
        if tag in tags:
            auto = control[tag]
            isvalid(tag,auto,boolean)
        else:
            default_message(tag,d_auto_h2plus)
 
        if auto:
            # Check c start guess
            check_float('c',tags,params,d_c)
        else:
            # Check c_grid
            check_grid('c_grid',tags,params,d_c_grid)
        
        # Check bond grid
        check_grid('bond',tags,params,d_bond_h2plus)
 
 
    # H2
    elif p_system=='H2':
 
        # Check auto_params
        # Default auto_params=.TRUE.
        tag = 'auto_params'
        if tag in tags:
            auto = control[tag]
            isvalid(tag,auto,boolean)
        else:
            default_message(tag,d_auto_h2)
        
        if auto:
            # Check beta start guess
            check_float('beta',tags,params,d_beta)
        else:
            # Check beta_grid
            check_grid('beta_grid',tags,params,d_beta_grid)
        
        # Check bond grid
        check_grid('bond',tags,params,d_bond_h2)
 
    # Check for invalid tags in CONTROL namelist
    invalid_tags = [tag for tag in ctags if not(tag in corder)]
    if len(invalid_tags)!=0:
        print('')
        print('Error: Invalid tags present in the CONTROL namelist tags.')
        print('Remove the following invalid tags:')
        print(invalid_tags)
        print(''); exit()
 
    # Check order of CONTROL namelist tags
    order = [tag for tag in corder if tag in ctags]
    if not(ctags==order):
        print('')
        print('Error: Invalid format. The CONTROL namelist tags need to be in the following order:')
        print(order)
        print(''); exit()

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