QMCPACK Analyzers

class nexus.qmcpack_analyzer.QmcpackAnalyzerCapabilities

Bases: QAobject

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
check_required
check_types
check_types_optional
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
condense_name
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_optional
get_path
get_required
inverse
items
last
list_optional
load
log
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
random_key
select_random
serial
set
set_optional
set_path
settings
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write

class nexus.qmcpack_analyzer.QmcpackAnalysisRequest(source=None, destination=None, savefile='', methods=None, calculations=None, data_sources=None, quantities=None, warmup_calculations=None, output={'averages', 'samples'}, ndmc_blocks=1000, equilibration=None, group_num=None, traces=False, dm_settings=None)

Bases: QAobject

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
check_required
check_types
check_types_optional
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
complete
condense_name
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_optional
get_path
get_required
inverse
items
last
list_optional
load
log
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
random_key
select_random
serial
set
set_optional
set_path
settings
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write

complete()

class nexus.qmcpack_analyzer.QmcpackAnalyzer(arg0=None, **kwargs)

Bases: SimulationAnalyzer, QAanalyzer

Attributes:

method_info

request

run_info

working_directory

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
enter(directory[, changedir, msg])	Have Nexus enter a directory and change its current working directory.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
log(*texts, **kwargs)	Write output to log file.
open_log(filepath)
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

accumulate_data
add
add_optional
analyze
analyze_local
average_bundle_data
bundle
change_request
check_required
check_traces
check_types
check_types_optional
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
condense_name
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
dlog
extract
extract_optional
get
get_optional
get_path
get_required
init_sub_analyzers
inverse
items
last
leave
list_optional
load
load_data
load_data_local
mem_usage
minsize_data
move_from
move_from_optional
move_to
move_to_optional
normalize_data
not_implemented
obj
path_exists
plot_trace
prevent_average_load
propagate_indicators
random_key
remove_data
remove_data_local
reset_indicators
save
select_random
serial
set
set_global_info
set_optional
set_path
settings
shallow_copy
subindent
tlog
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
unset_global_info
values
vlog
write
write_end_splash
write_splash
zero_data

change_request(request)

init_sub_analyzers(request=None)

set_global_info()

unset_global_info()

load_data()

analyze(force=False)

bundle(source)

prevent_average_load()

average_bundle_data()

save(filepath=None, overwrite=True)

load(filepath=None)

check_traces(verbose=False, pad=None, header=None)

plot_trace(quantity, style='b-', offset=0, source='scalar', mlabels=True, mlines=True, show=True, alloff=False)

class nexus.qmcpack_method_analyzers.MethodAnalyzer(series=None, calc=None, input=None, nindent=0)

Bases: QAanalyzer

Attributes:

method_info

request

run_info

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

accumulate_data
add
add_optional
analyze
analyze_local
check_required
check_traces
check_types
check_types_optional
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
condense_name
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_optional
get_path
get_required
init_sub_analyzers
inverse
items
last
list_optional
load
load_data
load_data_local
log
minsize_data
move_from
move_from_optional
move_to
move_to_optional
normalize_data
not_implemented
obj
path_exists
propagate_indicators
random_key
remove_data
remove_data_local
reset_indicators
select_random
serial
set
set_global_info
set_optional
set_path
settings
shallow_copy
subindent
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
unset_global_info
values
vlog
write
zero_data

init_sub_analyzers(series, calc, input)

load_data_local()

set_global_info()

unset_global_info()

check_traces(pad=None)

class nexus.qmcpack_method_analyzers.OptAnalyzer(series=None, calc=None, input=None, nindent=0)

Bases: MethodAnalyzer

Attributes:

method_info

request

run_info

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

accumulate_data
add
add_optional
analyze
analyze_local
check_required
check_traces
check_types
check_types_optional
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
condense_name
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_optional
get_path
get_required
init_sub_analyzers
inverse
items
last
list_optional
load
load_data
load_data_local
log
minsize_data
move_from
move_from_optional
move_to
move_to_optional
normalize_data
not_implemented
obj
path_exists
propagate_indicators
random_key
remove_data
remove_data_local
reset_indicators
select_random
serial
set
set_global_info
set_optional
set_path
settings
shallow_copy
subindent
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
unset_global_info
values
vlog
write
zero_data

init_sub_analyzers(series, calc, input)

class nexus.qmcpack_method_analyzers.VmcAnalyzer(series=None, calc=None, input=None, nindent=0)

Bases: MethodAnalyzer

Attributes:

method_info

request

run_info

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

accumulate_data
add
add_optional
analyze
analyze_local
check_required
check_traces
check_types
check_types_optional
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
condense_name
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_optional
get_path
get_required
init_sub_analyzers
inverse
items
last
list_optional
load
load_data
load_data_local
log
minsize_data
move_from
move_from_optional
move_to
move_to_optional
normalize_data
not_implemented
obj
path_exists
propagate_indicators
random_key
remove_data
remove_data_local
reset_indicators
select_random
serial
set
set_global_info
set_optional
set_path
settings
shallow_copy
subindent
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
unset_global_info
values
vlog
write
zero_data

class nexus.qmcpack_method_analyzers.DmcAnalyzer(series=None, calc=None, input=None, nindent=0)

Bases: MethodAnalyzer

Attributes:

method_info

request

run_info

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

accumulate_data
add
add_optional
analyze
analyze_local
check_required
check_traces
check_types
check_types_optional
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
condense_name
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_optional
get_path
get_required
init_sub_analyzers
inverse
items
last
list_optional
load
load_data
load_data_local
log
minsize_data
move_from
move_from_optional
move_to
move_to_optional
normalize_data
not_implemented
obj
path_exists
propagate_indicators
random_key
remove_data
remove_data_local
reset_indicators
select_random
serial
set
set_global_info
set_optional
set_path
settings
shallow_copy
subindent
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
unset_global_info
values
vlog
write
zero_data

class nexus.qmcpack_property_analyzers.Bspline(params, cusp, rcut)

Bases: QAobject

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
check_required
check_types
check_types_optional
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
condense_name
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
evaluate
extract
extract_optional
get
get_optional
get_path
get_required
inverse
items
last
list_optional
load
log
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
random_key
select_random
serial
set
set_optional
set_path
settings
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write

A = array([[-0.16666667,  0.5       , -0.5       ,  0.16666667],        [ 0.5       , -1.        ,  0.        ,  0.66666667],        [-0.5       ,  0.5       ,  0.5       ,  0.16666667],        [ 0.16666667,  0.        ,  0.        ,  0.        ]])

dA = array([[ 0. , -0.5,  1. , -0.5],        [ 0. ,  1.5, -2. ,  0. ],        [ 0. , -1.5,  1. ,  0.5],        [ 0. ,  0.5,  0. ,  0. ]])

d2A = array([[ 0.,  0., -1.,  1.],        [ 0.,  0.,  3., -2.],        [ 0.,  0., -3.,  1.],        [ 0.,  0.,  1.,  0.]])

evaluate(r)

class nexus.qmcpack_property_analyzers.RadialJastrow(ftype, coeff, cusp, rcut)

Bases: QAobject

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
check_required
check_types
check_types_optional
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
condense_name
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
evaluate
extract
extract_optional
get
get_optional
get_path
get_required
interpolate
inverse
items
last
list_optional
load
log
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
plot
random_key
select_random
serial
set
set_optional
set_path
settings
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write

evaluate(r)

interpolate(r1=None, r2=None, n=200)

plot(r1=None, r2=None, color='b', ptype=<function plot>)

class nexus.qmcpack_property_analyzers.Jastrow1B(ftype, coeff, rcut)

Bases: RadialJastrow

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
check_required
check_types
check_types_optional
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
condense_name
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
evaluate
extract
extract_optional
get
get_optional
get_path
get_required
interpolate
inverse
items
last
list_optional
load
log
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
plot
random_key
select_random
serial
set
set_optional
set_path
settings
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write

class nexus.qmcpack_property_analyzers.Jastrow2B(ftype, coeff, species1, species2, rcut)

Bases: RadialJastrow

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
check_required
check_types
check_types_optional
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
condense_name
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
evaluate
extract
extract_optional
get
get_optional
get_path
get_required
interpolate
inverse
items
last
list_optional
load
log
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
plot
random_key
select_random
serial
set
set_optional
set_path
settings
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write

class nexus.qmcpack_property_analyzers.PropertyAnalyzer(nindent=0)

Bases: QAanalyzer

Attributes:

method_info

request

run_info

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

accumulate_data
add
add_optional
analyze
analyze_local
check_required
check_types
check_types_optional
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
condense_name
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_optional
get_path
get_required
init_sub_analyzers
inverse
items
last
list_optional
load
load_data
load_data_local
log
minsize_data
move_from
move_from_optional
move_to
move_to_optional
normalize_data
not_implemented
obj
path_exists
propagate_indicators
random_key
remove_data
remove_data_local
reset_indicators
select_random
serial
set
set_global_info
set_optional
set_path
settings
shallow_copy
subindent
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
unset_global_info
values
vlog
write
zero_data

class nexus.qmcpack_property_analyzers.WavefunctionAnalyzer(arg0=None, load_jastrow=False, nindent=0)

Bases: PropertyAnalyzer

Attributes:

method_info

request

run_info

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

accumulate_data
add
add_optional
analyze
analyze_local
check_required
check_types
check_types_optional
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
condense_name
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_optional
get_path
get_required
init_sub_analyzers
inverse
items
last
list_optional
load
load_data
load_data_local
load_jastrow_data
log
minsize_data
move_from
move_from_optional
move_to
move_to_optional
normalize_data
not_implemented
obj
path_exists
plot_jastrow_data
plot_jastrows
propagate_indicators
random_key
remove_data
remove_data_local
reset_indicators
select_random
serial
set
set_global_info
set_optional
set_path
settings
shallow_copy
subindent
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
unset_global_info
values
vlog
write
zero_data

jastrow_types = ['J1', 'J2', 'J3']

load_data_local()

analyze_local()

load_jastrow_data()

plot_jastrow_data()

plot_jastrows(ptype=<function plot>)

class nexus.qmcpack_quantity_analyzers.QuantityAnalyzer(nindent=0)

Bases: QAanalyzer

Attributes:

method_info

request

run_info

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

accumulate_data
add
add_optional
analyze
analyze_local
check_required
check_types
check_types_optional
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
condense_name
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_nblocks_exclude
get_optional
get_path
get_required
init_sub_analyzers
inverse
items
last
list_optional
load
load_data
load_data_local
log
minsize_data
move_from
move_from_optional
move_to
move_to_optional
normalize_data
not_implemented
obj
path_exists
plot_trace
propagate_indicators
random_key
remove_data
remove_data_local
reset_indicators
select_random
serial
set
set_global_info
set_optional
set_path
settings
shallow_copy
subindent
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
unset_global_info
values
vlog
write
zero_data

plot_trace(quantity, *args, **kwargs)

init_sub_analyzers()

get_nblocks_exclude()

class nexus.qmcpack_quantity_analyzers.DatAnalyzer(filepath=None, equilibration=None, nindent=0)

Bases: QuantityAnalyzer

Attributes:

method_info

request

run_info

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

accumulate_data
add
add_optional
analyze
analyze_local
check_required
check_types
check_types_optional
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
condense_name
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_nblocks_exclude
get_optional
get_path
get_required
init_sub_analyzers
inverse
items
last
list_optional
load
load_data
load_data_local
log
minsize_data
move_from
move_from_optional
move_to
move_to_optional
normalize_data
not_implemented
obj
path_exists
plot_trace
propagate_indicators
random_key
remove_data
remove_data_local
reset_indicators
select_random
serial
set
set_global_info
set_optional
set_path
settings
shallow_copy
subindent
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
unset_global_info
values
vlog
write
zero_data

analyze_local()

class nexus.qmcpack_quantity_analyzers.ScalarsDatAnalyzer(filepath=None, equilibration=None, nindent=0)

Bases: DatAnalyzer

Attributes:

method_info

request

run_info

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

accumulate_data
add
add_optional
analyze
analyze_local
check_required
check_types
check_types_optional
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
condense_name
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_nblocks_exclude
get_optional
get_path
get_required
init_sub_analyzers
inverse
items
last
list_optional
load
load_data
load_data_local
log
minsize_data
move_from
move_from_optional
move_to
move_to_optional
normalize_data
not_implemented
obj
path_exists
plot_trace
propagate_indicators
random_key
remove_data
remove_data_local
reset_indicators
select_random
serial
set
set_global_info
set_optional
set_path
settings
shallow_copy
subindent
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
unset_global_info
values
vlog
write
zero_data

load_data_local()

analyze_local()

class nexus.qmcpack_quantity_analyzers.DmcDatAnalyzer(filepath=None, equilibration=None, nindent=0)

Bases: DatAnalyzer

Attributes:

method_info

request

run_info

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

accumulate_data
add
add_optional
analyze
analyze_local
check_required
check_types
check_types_optional
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
condense_name
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_nblocks_exclude
get_optional
get_path
get_required
init_sub_analyzers
inverse
items
last
list_optional
load
load_data
load_data_local
log
minsize_data
move_from
move_from_optional
move_to
move_to_optional
normalize_data
not_implemented
obj
path_exists
plot_trace
propagate_indicators
random_key
remove_data
remove_data_local
reset_indicators
select_random
serial
set
set_global_info
set_optional
set_path
settings
shallow_copy
subindent
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
unset_global_info
values
vlog
write
zero_data

load_data_local()

analyze_local()

get_nblocks_exclude()

class nexus.qmcpack_quantity_analyzers.HDFAnalyzer(nindent=0)

Bases: QuantityAnalyzer

Attributes:

method_info

request

run_info

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

accumulate_data
add
add_optional
analyze
analyze_local
check_required
check_types
check_types_optional
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
condense_name
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_nblocks_exclude
get_optional
get_path
get_required
init_sub_analyzers
inverse
items
last
list_optional
load
load_data
load_data_local
log
minsize_data
move_from
move_from_optional
move_to
move_to_optional
normalize_data
not_implemented
obj
path_exists
plot_trace
propagate_indicators
random_key
remove_data
remove_data_local
reset_indicators
select_random
serial
set
set_global_info
set_optional
set_path
settings
shallow_copy
subindent
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
unset_global_info
values
vlog
write
zero_data

class nexus.qmcpack_quantity_analyzers.ScalarsHDFAnalyzer(exclude, nindent=0)

Bases: HDFAnalyzer

Attributes:

method_info

request

run_info

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

accumulate_data
add
add_optional
analyze
analyze_local
check_required
check_types
check_types_optional
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
condense_name
copy
copy_from
copy_to
correct
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_nblocks_exclude
get_optional
get_path
get_required
init_sub_analyzers
inverse
items
last
list_optional
load
load_data
load_data_local
log
minsize_data
move_from
move_from_optional
move_to
move_to_optional
normalize_data
not_implemented
obj
path_exists
plot_trace
propagate_indicators
random_key
remove_data
remove_data_local
reset_indicators
select_random
serial
set
set_global_info
set_optional
set_path
settings
shallow_copy
subindent
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
unset_global_info
values
vlog
write
zero_data

corrections = kc                    obj                    mpc                   obj                 

load_data_local(data=None)

analyze_local()

correct(*corrections)

class nexus.qmcpack_quantity_analyzers.EnergyDensityAnalyzer(name, nindent=0)

Bases: HDFAnalyzer

Attributes:

method_info

request

run_info

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

accumulate_data
add
add_optional
analyze
analyze_local
check_required
check_types
check_types_optional
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
condense_name
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
etest
extract
extract_optional
get
get_nblocks_exclude
get_optional
get_path
get_required
init_sub_analyzers
inverse
isosurface
items
last
list_optional
load
load_data
load_data_local
log
mesh
minsize_data
move_from
move_from_optional
move_to
move_to_optional
mtest
normalize_data
not_implemented
obj
path_exists
plot_trace
propagate_indicators
random_key
remove_data
remove_data_local
reorder_atomic_data
reset_indicators
select_random
serial
set
set_global_info
set_optional
set_path
settings
shallow_copy
subindent
test
test_structured
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
unset_global_info
values
vlog
write
zero_data

load_data_local(data=None)

analyze_local()

reorder_atomic_data()

remove_data()

isosurface()

mesh()

etest()

mtest()

test()

test_structured()

class nexus.qmcpack_quantity_analyzers.TracesFileHDF(filepath=None, blocks=None)

Bases: QAobject

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

accumulate_scalars
accumulated_scalars
add
add_optional
check_particle_sums
check_required
check_types
check_types_optional
checked_particle_sums
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
condense_name
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
form_diagnostic_data
formed_diagnostic_data
get
get_optional
get_path
get_required
init_trace
inverse
items
last
list_optional
load
loaded
log
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
random_key
select_random
serial
set
set_optional
set_path
settings
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
unload
values
write

loaded()

accumulated_scalars()

checked_particle_sums()

formed_diagnostic_data()

load(filepath=None, force=False)

unload()

init_trace(name, fbuffer)

check_particle_sums(tol=1e-08, force=False)

accumulate_scalars(force=False)

form_diagnostic_data(tol=1e-08)

class nexus.qmcpack_quantity_analyzers.TracesAnalyzer(path, files, nindent=0)

Bases: QAanalyzer

Attributes:

method_info

request

run_info

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
init_sub_analyzers()
keys()
list(*keys)
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

accumulate_data
add
add_optional
analyze
analyze_local
check_dmc
check_dmc_old
check_particle_sums
check_required
check_scalars
check_scalars_old
check_types
check_types_optional
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
condense_name
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
form_diagnostic_data
get
get_optional
get_path
get_required
inverse
items
last
list_optional
load
load_data
load_data_local
log
minsize_data
move_from
move_from_optional
move_to
move_to_optional
normalize_data
not_implemented
obj
path_exists
propagate_indicators
random_key
remove_data
remove_data_local
reset_indicators
select_random
serial
set
set_global_info
set_optional
set_path
settings
shallow_copy
subindent
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
unset_global_info
values
vlog
write
zero_data

load_data_local()

form_diagnostic_data()

analyze_local()

check_particle_sums(tol=1e-08)

check_scalars(scalars=None, scalars_hdf=None, tol=1e-08)

check_dmc(dmc, tol=1e-08)

check_scalars_old(scalars=None, scalars_hdf=None, tol=1e-08)

check_dmc_old(dmc, tol=1e-08)

init_sub_analyzers()

zero_data()

minsize_data(other)

accumulate_data(other)

normalize_data(normalization)

class nexus.qmcpack_quantity_analyzers.DMSettings(ds)

Bases: QAobject

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
check_required
check_types
check_types_optional
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
condense_name
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_optional
get_path
get_required
inverse
items
last
list_optional
load
log
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
random_key
select_random
serial
set
set_optional
set_path
settings
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write

class nexus.qmcpack_quantity_analyzers.DensityMatricesAnalyzer(name, nindent=0)

Bases: HDFAnalyzer

Attributes:

method_info

request

run_info

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

accumulate_data
add
add_optional
analyze
analyze_local
analyze_local_orig
check_required
check_types
check_types_optional
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
condense_name
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_nblocks_exclude
get_optional
get_path
get_required
has_energy_matrix
init_sub_analyzers
inverse
items
last
list_optional
load
load_data
load_data_local
log
minsize_data
move_from
move_from_optional
move_to
move_to_optional
normalize_data
not_implemented
obj
path_exists
plot_trace
propagate_indicators
random_key
remove_data
remove_data_local
reset_indicators
select_random
serial
set
set_global_info
set_optional
set_path
settings
shallow_copy
subindent
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
unset_global_info
values
vlog
write
write_files
zero_data

allowed_settings = ['save_data', 'jackknife', 'diagonal', 'occ_tol', 'coup_tol', 'stat_tol']

load_data_local(data=None)

analyze_local()

analyze_local_orig()

has_energy_matrix()

write_files(path='./')

class nexus.qmcpack_quantity_analyzers.DensityAnalyzerBase(name, nindent=0)

Bases: HDFAnalyzer

Attributes:

method_info

request

run_info

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

accumulate_data
add
add_optional
analyze
analyze_local
check_required
check_types
check_types_optional
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
condense_name
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_nblocks_exclude
get_optional
get_path
get_required
init_sub_analyzers
inverse
items
last
list_optional
load
load_data
load_data_local
log
minsize_data
move_from
move_from_optional
move_to
move_to_optional
normalize_data
not_implemented
obj
path_exists
plot_trace
propagate_indicators
random_key
remove_data
remove_data_local
reset_indicators
select_random
serial
set
set_global_info
set_optional
set_path
settings
shallow_copy
subindent
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
unset_global_info
values
vlog
write
write_density
write_single_density
zero_data

write_single_density(name, density, density_err, format='xsf')

write_density(format='xsf')

class nexus.qmcpack_quantity_analyzers.SpinDensityAnalyzer(name, nindent=0)

Bases: DensityAnalyzerBase

Attributes:

method_info

request

run_info

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

accumulate_data
add
add_optional
analyze
analyze_local
check_required
check_types
check_types_optional
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
condense_name
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_nblocks_exclude
get_optional
get_path
get_required
init_sub_analyzers
inverse
items
last
list_optional
load
load_data
load_data_local
log
minsize_data
move_from
move_from_optional
move_to
move_to_optional
normalize_data
not_implemented
obj
path_exists
plot_trace
propagate_indicators
random_key
remove_data
remove_data_local
reset_indicators
select_random
serial
set
set_global_info
set_optional
set_path
settings
shallow_copy
subindent
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
unset_global_info
values
vlog
write
write_density
write_files
write_single_density
zero_data

load_data_local(data=None)

analyze_local()

write_files(path='./')

write_density(format='xsf')

class nexus.qmcpack_quantity_analyzers.StructureFactorAnalyzer(name, nindent=0)

Bases: HDFAnalyzer

Attributes:

method_info

request

run_info

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

accumulate_data
add
add_optional
analyze
analyze_local
check_required
check_types
check_types_optional
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
condense_name
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_nblocks_exclude
get_optional
get_path
get_required
init_sub_analyzers
inverse
items
last
list_optional
load
load_data
load_data_local
log
minsize_data
move_from
move_from_optional
move_to
move_to_optional
normalize_data
not_implemented
obj
path_exists
plot_trace
propagate_indicators
random_key
remove_data
remove_data_local
reset_indicators
select_random
serial
set
set_global_info
set_optional
set_path
settings
shallow_copy
subindent
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
unset_global_info
values
vlog
write
write_files
zero_data

load_data_local(data=None)

analyze_local()

write_files(path='./')

class nexus.qmcpack_quantity_analyzers.DensityAnalyzer(name, nindent=0)

Bases: DensityAnalyzerBase

Attributes:

method_info

request

run_info

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

accumulate_data
add
add_optional
analyze
analyze_local
check_required
check_types
check_types_optional
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
condense_name
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_nblocks_exclude
get_optional
get_path
get_required
init_sub_analyzers
inverse
items
last
list_optional
load
load_data
load_data_local
log
minsize_data
move_from
move_from_optional
move_to
move_to_optional
normalize_data
not_implemented
obj
path_exists
plot_trace
propagate_indicators
random_key
remove_data
remove_data_local
reset_indicators
select_random
serial
set
set_global_info
set_optional
set_path
settings
shallow_copy
subindent
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
unset_global_info
values
vlog
write
write_density
write_single_density
zero_data

load_data_local(data=None)

analyze_local()

write_density(format='xsf')

nexus.qmcpack_quantity_analyzers.is_integer(i)

class nexus.qmcpack_quantity_analyzers.SpaceGridInitializer

Bases: QAobject

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
check_complete
check_required
check_types
check_types_optional
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
condense_name
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_optional
get_path
get_required
inverse
items
last
list_optional
load
log
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
random_key
select_random
serial
set
set_optional
set_path
settings
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write

check_complete(exit_on_fail=True)

class nexus.qmcpack_quantity_analyzers.SpaceGridBase(initobj, options)

Bases: QAobject

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

add
add_all_attributes
add_optional
check_complete
check_required
check_types
check_types_optional
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
condense_name
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_optional
get_path
get_required
init_from_hdfgroup
init_from_initializer
init_from_spacegrid
init_from_xmlelement
init_special
integrate
integrate_data
inverse
items
last
list_optional
load
log
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
random_key
reorder_atomic_data
select_random
serial
set
set_optional
set_path
settings
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write

cnames = ['cartesian', 'cylindrical', 'spherical', 'voronoi']

coord_s2n = {'cartesian': 0, 'cylindrical': 1, 'spherical': 2, 'voronoi': 3}

coord_n2s = {0: 'cartesian', 1: 'cylindrical', 2: 'spherical', 3: 'voronoi'}

cartesian = 0

cylindrical = 1

spherical = 2

voronoi = 3

xlabel = 0

ylabel = 1

zlabel = 2

rlabel = 3

plabel = 4

tlabel = 5

axlabel_s2n = {'phi': 4, 'r': 3, 'theta': 5, 'x': 0, 'y': 1, 'z': 2}

axlabel_n2s = {0: 'x', 1: 'y', 2: 'z', 3: 'r', 4: 'phi', 5: 'theta'}

axindex = {'phi': 1, 'r': 0, 'theta': 2, 'x': 0, 'y': 1, 'z': 2}

quantities = ['D', 'T', 'V', 'E', 'P']

copy(other)

init_special()

init_from_initializer(init)

init_from_spacegrid(init)

init_from_hdfgroup(init)

init_from_xmlelement(init)

check_complete(exit_on_fail=True)

add_all_attributes(o)

reorder_atomic_data(imap)

integrate(quantity, domain=None)

integrate_data(quantity, *domains, **kwargs)

i = 3

name = 'voronoi'

class nexus.qmcpack_quantity_analyzers.RectilinearGridInitializer

Bases: SpaceGridInitializer

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
check_complete
check_required
check_types
check_types_optional
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
condense_name
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_optional
get_path
get_required
inverse
items
last
list_optional
load
log
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
random_key
select_random
serial
set
set_optional
set_path
settings
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write

class nexus.qmcpack_quantity_analyzers.RectilinearGrid(initobj=None, options=None)

Bases: SpaceGridBase

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

add
add_all_attributes
add_optional
check_complete
check_required
check_types
check_types_optional
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
condense_name
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_optional
get_path
get_required
init_from_hdfgroup
init_from_initializer
init_from_spacegrid
init_from_xmlelement
init_special
initialize
integrate
integrate_data
interpolate
interpolate_across
inverse
isosurface
items
last
list_optional
load
log
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
plot_axes
plot_box
point2unit_cartesian
point2unit_cylindrical
point2unit_spherical
points2domains_cartesian
points2domains_cylindrical
points2domains_spherical
random_key
reorder_atomic_data
select_random
serial
set
set_optional
set_origin
set_path
settings
shallow_copy
shift_origin
surface_slice
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write

init_special()

copy()

init_from_initializer(init)

init_from_spacegrid(init)

init_from_hdfgroup(init)

init_from_xmlelement(init)

initialize()

point2unit_cartesian(point)

point2unit_cylindrical(point)

point2unit_spherical(point)

points2domains_cartesian(points, domains, points_outside)

points2domains_cylindrical(points, domains, points_outside)

points2domains_spherical(points, domains, points_outside)

shift_origin(shift)

set_origin(origin)

interpolate_across(quantities, spacegrids, outside, integration=False, warn=False)

interpolate(points, quantities=None)

isosurface(quantity, contours=5, origin=None)

surface_slice(quantity, x, y, z, options=None)

plot_axes(color=None, radius=0.025, origin=None)

plot_box(color=None, radius=0.025, origin=None)

class nexus.qmcpack_quantity_analyzers.VoronoiGridInitializer

Bases: SpaceGridInitializer

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
check_complete
check_required
check_types
check_types_optional
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
condense_name
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_optional
get_path
get_required
inverse
items
last
list_optional
load
log
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
random_key
select_random
serial
set
set_optional
set_path
settings
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write

class nexus.qmcpack_quantity_analyzers.VoronoiGrid(initobj=None, options=None)

Bases: SpaceGridBase

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

add
add_all_attributes
add_optional
check_complete
check_required
check_types
check_types_optional
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
condense_name
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_optional
get_path
get_required
init_from_hdfgroup
init_from_initializer
init_from_spacegrid
init_from_xmlelement
init_special
integrate
integrate_data
inverse
items
last
list_optional
load
log
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
random_key
reorder_atomic_data
select_random
serial
set
set_optional
set_path
settings
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write

copy(other)

reorder_atomic_data(imap)

nexus.qmcpack_quantity_analyzers.SpaceGrid(init, opts=None)

class nexus.qmcpack_result_analyzers.ResultAnalyzer(nindent=0)

Bases: QAanalyzer

Attributes:

method_info

request

run_info

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

accumulate_data
add
add_optional
analyze
analyze_local
check_required
check_types
check_types_optional
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
condense_name
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_optional
get_path
get_required
init_sub_analyzers
inverse
items
last
list_optional
load
load_data
load_data_local
log
minsize_data
move_from
move_from_optional
move_to
move_to_optional
normalize_data
not_implemented
obj
path_exists
propagate_indicators
random_key
remove_data
remove_data_local
reset_indicators
select_random
serial
set
set_global_info
set_optional
set_path
settings
shallow_copy
subindent
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
unset_global_info
values
vlog
write
zero_data

class nexus.qmcpack_result_analyzers.OptimizationAnalyzer(input, opts, energy_weight=None, variance_weight=None, nindent=0)

Bases: ResultAnalyzer

Attributes:

method_info

request

run_info

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

accumulate_data
add
add_optional
analyze
analyze_local
check_required
check_types
check_types_optional
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
condense_name
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_optional
get_path
get_required
init_sub_analyzers
inverse
items
last
list_optional
load
load_data
load_data_local
log
minsize_data
move_from
move_from_optional
move_to
move_to_optional
normalize_data
not_implemented
obj
path_exists
plot_jastrow_convergence
plot_opt_convergence
propagate_indicators
random_key
remove_data
remove_data_local
reset_indicators
select_random
serial
set
set_global_info
set_optional
set_path
settings
shallow_copy
subindent
summarize
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
unset_global_info
values
vlog
write
zero_data

init_sub_analyzers()

analyze_local()

summarize(units='eV', norm=1.0, energy=True, variance=True, header=True)

plot_opt_convergence(title=None, saveonly=False)

plot_jastrow_convergence(title=None, saveonly=False, optconv=True)

class nexus.qmcpack_result_analyzers.TimestepStudyAnalyzer(dmc, nindent=0)

Bases: ResultAnalyzer

Attributes:

method_info

request

run_info

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

accumulate_data
add
add_optional
analyze
analyze_local
check_required
check_types
check_types_optional
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
condense_name
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_optional
get_path
get_required
init_sub_analyzers
inverse
items
last
list_optional
load
load_data
load_data_local
log
minsize_data
move_from
move_from_optional
move_to
move_to_optional
normalize_data
not_implemented
obj
path_exists
plot_timestep_convergence
propagate_indicators
random_key
remove_data
remove_data_local
reset_indicators
select_random
serial
set
set_global_info
set_optional
set_path
settings
shallow_copy
subindent
summarize
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
unset_global_info
values
vlog
write
zero_data

init_sub_analyzers()

analyze_local()

summarize(units='eV', header=True)

plot_timestep_convergence()