QMCPACK Analyzers#

class nexus.qmcpack_analyzer.QmcpackAnalyzerCapabilities[source]#

Bases: QAobject

Methods

`copy`()
`save`([filepath])

clear
condense_name
error
items
keys
load
nxs_print
settings
update
values
warn

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)[source]#

Bases: QAobject

Methods

`copy`()
`save`([filepath])

clear
complete
condense_name
error
items
keys
load
nxs_print
settings
update
values
warn

complete()[source]#

class nexus.qmcpack_analyzer.QmcpackAnalyzer(arg0=None, **kwargs)[source]#

Bases: SimulationAnalyzer, QAanalyzer

Attributes:

method_info
request
run_info
working_directory

Methods

`copy`()
`enter`(directory, *[, changedir, msg])	Have Nexus enter a directory and change its current working directory.
`nxs_print`(*texts[, n, progress])	Write text to standard output.

accumulate_data
analyze
analyze_local
average_bundle_data
bundle
change_request
check_traces
clear
condense_name
error
init_sub_analyzers
items
keys
leave
load
load_data
load_data_local
mem_usage
minsize_data
normalize_data
plot_trace
prevent_average_load
propagate_indicators
remove_data
remove_data_local
reset_indicators
save
set_global_info
settings
subindent
unset_global_info
update
values
vlog
warn
zero_data

change_request(request)[source]#

init_sub_analyzers(request=None)[source]#

set_global_info()[source]#

unset_global_info()[source]#

load_data()[source]#

analyze(*, force=False)[source]#

bundle(source)[source]#

prevent_average_load()[source]#

average_bundle_data()[source]#

save(filepath=None, *, overwrite=True)[source]#

load(filepath=None)[source]#

check_traces(*, verbose=False, pad=None, header=None)[source]#

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

class nexus.qmcpack_method_analyzers.MethodAnalyzer(series=None, calc=None, input=None, nindent=0)[source]#

Bases: QAanalyzer

Attributes:

method_info
request
run_info

Methods

`copy`()
`save`([filepath])

accumulate_data
analyze
analyze_local
check_traces
clear
condense_name
error
init_sub_analyzers
items
keys
load
load_data
load_data_local
minsize_data
normalize_data
nxs_print
propagate_indicators
remove_data
remove_data_local
reset_indicators
set_global_info
settings
subindent
unset_global_info
update
values
vlog
warn
zero_data

init_sub_analyzers(series, calc, input)[source]#

load_data_local()[source]#

set_global_info()[source]#

unset_global_info()[source]#

check_traces(pad=None)[source]#

class nexus.qmcpack_method_analyzers.OptAnalyzer(series=None, calc=None, input=None, nindent=0)[source]#

Bases: MethodAnalyzer

Attributes:

method_info
request
run_info

Methods

`copy`()
`save`([filepath])

accumulate_data
analyze
analyze_local
check_traces
clear
condense_name
error
init_sub_analyzers
items
keys
load
load_data
load_data_local
minsize_data
normalize_data
nxs_print
propagate_indicators
remove_data
remove_data_local
reset_indicators
set_global_info
settings
subindent
unset_global_info
update
values
vlog
warn
zero_data

init_sub_analyzers(series, calc, input)[source]#

class nexus.qmcpack_method_analyzers.VmcAnalyzer(series=None, calc=None, input=None, nindent=0)[source]#

Bases: MethodAnalyzer

Attributes:

method_info
request
run_info

Methods

`copy`()
`save`([filepath])

accumulate_data
analyze
analyze_local
check_traces
clear
condense_name
error
init_sub_analyzers
items
keys
load
load_data
load_data_local
minsize_data
normalize_data
nxs_print
propagate_indicators
remove_data
remove_data_local
reset_indicators
set_global_info
settings
subindent
unset_global_info
update
values
vlog
warn
zero_data

class nexus.qmcpack_method_analyzers.DmcAnalyzer(series=None, calc=None, input=None, nindent=0)[source]#

Bases: MethodAnalyzer

Attributes:

method_info
request
run_info

Methods

`copy`()
`save`([filepath])

accumulate_data
analyze
analyze_local
check_traces
clear
condense_name
error
init_sub_analyzers
items
keys
load
load_data
load_data_local
minsize_data
normalize_data
nxs_print
propagate_indicators
remove_data
remove_data_local
reset_indicators
set_global_info
settings
subindent
unset_global_info
update
values
vlog
warn
zero_data

class nexus.qmcpack_property_analyzers.Bspline(params, cusp, rcut)[source]#

Bases: QAobject

Methods

`copy`()
`save`([filepath])

clear
condense_name
error
evaluate
items
keys
load
nxs_print
settings
update
values
warn

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)[source]#

class nexus.qmcpack_property_analyzers.RadialJastrow(ftype, coeff, cusp, rcut)[source]#

Bases: QAobject

Methods

`copy`()
`save`([filepath])

clear
condense_name
error
evaluate
interpolate
items
keys
load
nxs_print
plot
settings
update
values
warn

evaluate(r)[source]#

interpolate(r1=None, r2=None, n=200)[source]#

plot(r1=None, r2=None, color='b', ptype=None)[source]#

class nexus.qmcpack_property_analyzers.Jastrow1B(ftype, coeff, rcut)[source]#

Bases: RadialJastrow

Methods

`copy`()
`save`([filepath])

clear
condense_name
error
evaluate
interpolate
items
keys
load
nxs_print
plot
settings
update
values
warn

class nexus.qmcpack_property_analyzers.Jastrow2B(ftype, coeff, species1, species2, rcut)[source]#

Bases: RadialJastrow

Methods

`copy`()
`save`([filepath])

clear
condense_name
error
evaluate
interpolate
items
keys
load
nxs_print
plot
settings
update
values
warn

class nexus.qmcpack_property_analyzers.PropertyAnalyzer(nindent=0)[source]#

Bases: QAanalyzer

Attributes:

method_info
request
run_info

Methods

`copy`()
`save`([filepath])

accumulate_data
analyze
analyze_local
clear
condense_name
error
init_sub_analyzers
items
keys
load
load_data
load_data_local
minsize_data
normalize_data
nxs_print
propagate_indicators
remove_data
remove_data_local
reset_indicators
set_global_info
settings
subindent
unset_global_info
update
values
vlog
warn
zero_data

class nexus.qmcpack_property_analyzers.WavefunctionAnalyzer(arg0=None, *, load_jastrow=False, nindent=0)[source]#

Bases: PropertyAnalyzer

Attributes:

method_info
request
run_info

Methods

`copy`()
`save`([filepath])

accumulate_data
analyze
analyze_local
clear
condense_name
error
init_sub_analyzers
items
keys
load
load_data
load_data_local
load_jastrow_data
minsize_data
normalize_data
nxs_print
plot_jastrow_data
plot_jastrows
propagate_indicators
remove_data
remove_data_local
reset_indicators
set_global_info
settings
subindent
unset_global_info
update
values
vlog
warn
zero_data

jastrow_types = ('J1', 'J2', 'J3')#

load_data_local()[source]#

analyze_local()[source]#

load_jastrow_data()[source]#

plot_jastrow_data()[source]#

plot_jastrows(ptype=None)[source]#

nexus.qmcpack_quantity_analyzers.first(o)[source]#

nexus.qmcpack_quantity_analyzers.to_tuple(o, keys)[source]#

class nexus.qmcpack_quantity_analyzers.QuantityAnalyzer(nindent=0)[source]#

Bases: QAanalyzer

Attributes:

method_info
request
run_info

Methods

`copy`()
`save`([filepath])

accumulate_data
analyze
analyze_local
clear
condense_name
error
get_nblocks_exclude
init_sub_analyzers
items
keys
load
load_data
load_data_local
minsize_data
normalize_data
nxs_print
plot_trace
propagate_indicators
remove_data
remove_data_local
reset_indicators
set_global_info
settings
subindent
unset_global_info
update
values
vlog
warn
zero_data

plot_trace(quantity, *args, **kwargs)[source]#

init_sub_analyzers()[source]#

get_nblocks_exclude()[source]#

class nexus.qmcpack_quantity_analyzers.DatAnalyzer(filepath=None, equilibration=None, nindent=0)[source]#

Bases: QuantityAnalyzer

Attributes:

method_info
request
run_info

Methods

`copy`()
`save`([filepath])

accumulate_data
analyze
analyze_local
clear
condense_name
error
get_nblocks_exclude
init_sub_analyzers
items
keys
load
load_data
load_data_local
minsize_data
normalize_data
nxs_print
plot_trace
propagate_indicators
remove_data
remove_data_local
reset_indicators
set_global_info
settings
subindent
unset_global_info
update
values
vlog
warn
zero_data

analyze_local()[source]#

class nexus.qmcpack_quantity_analyzers.ScalarsDatAnalyzer(filepath=None, equilibration=None, nindent=0)[source]#

Bases: DatAnalyzer

Attributes:

method_info
request
run_info

Methods

`copy`()
`save`([filepath])

accumulate_data
analyze
analyze_local
clear
condense_name
error
get_nblocks_exclude
init_sub_analyzers
items
keys
load
load_data
load_data_local
minsize_data
normalize_data
nxs_print
plot_trace
propagate_indicators
remove_data
remove_data_local
reset_indicators
set_global_info
settings
subindent
unset_global_info
update
values
vlog
warn
zero_data

load_data_local()[source]#

analyze_local()[source]#

class nexus.qmcpack_quantity_analyzers.DmcDatAnalyzer(filepath=None, equilibration=None, nindent=0)[source]#

Bases: DatAnalyzer

Attributes:

method_info
request
run_info

Methods

`copy`()
`save`([filepath])

accumulate_data
analyze
analyze_local
clear
condense_name
error
get_nblocks_exclude
init_sub_analyzers
items
keys
load
load_data
load_data_local
minsize_data
normalize_data
nxs_print
plot_trace
propagate_indicators
remove_data
remove_data_local
reset_indicators
set_global_info
settings
subindent
unset_global_info
update
values
vlog
warn
zero_data

load_data_local()[source]#

analyze_local()[source]#

get_nblocks_exclude()[source]#

class nexus.qmcpack_quantity_analyzers.HDFAnalyzer(nindent=0)[source]#

Bases: QuantityAnalyzer

Attributes:

method_info
request
run_info

Methods

`copy`()
`save`([filepath])

accumulate_data
analyze
analyze_local
clear
condense_name
error
get_nblocks_exclude
init_sub_analyzers
items
keys
load
load_data
load_data_local
minsize_data
normalize_data
nxs_print
plot_trace
propagate_indicators
remove_data
remove_data_local
reset_indicators
set_global_info
settings
subindent
unset_global_info
update
values
vlog
warn
zero_data

class nexus.qmcpack_quantity_analyzers.ScalarsHDFAnalyzer(exclude, nindent=0)[source]#

Bases: HDFAnalyzer

Attributes:

method_info
request
run_info

Methods

`copy`()
`save`([filepath])

accumulate_data
analyze
analyze_local
clear
condense_name
correct
error
get_nblocks_exclude
init_sub_analyzers
items
keys
load
load_data
load_data_local
minsize_data
normalize_data
nxs_print
plot_trace
propagate_indicators
remove_data
remove_data_local
reset_indicators
set_global_info
settings
subindent
unset_global_info
update
values
vlog
warn
zero_data

corrections = kc obj mpc obj #

load_data_local(data=None)[source]#

analyze_local()[source]#

correct(*corrections)[source]#

class nexus.qmcpack_quantity_analyzers.EnergyDensityAnalyzer(name, nindent=0)[source]#

Bases: HDFAnalyzer

Attributes:

method_info
request
run_info

Methods

`copy`()
`save`([filepath])

accumulate_data
analyze
analyze_local
clear
condense_name
error
etest
get_nblocks_exclude
init_sub_analyzers
isosurface
items
keys
load
load_data
load_data_local
mesh
minsize_data
mtest
normalize_data
nxs_print
plot_trace
propagate_indicators
remove_data
remove_data_local
reorder_atomic_data
reset_indicators
set_global_info
settings
subindent
test
test_structured
unset_global_info
update
values
vlog
warn
zero_data

load_data_local(data=None)[source]#

analyze_local()[source]#

reorder_atomic_data()[source]#

remove_data()[source]#

isosurface()[source]#

mesh()[source]#

etest()[source]#

mtest()[source]#

test()[source]#

test_structured()[source]#

class nexus.qmcpack_quantity_analyzers.TracesFileHDF(filepath=None, blocks=None)[source]#

Bases: QAobject

Methods

`copy`()
`save`([filepath])

accumulate_scalars
accumulated_scalars
check_particle_sums
checked_particle_sums
clear
condense_name
error
form_diagnostic_data
formed_diagnostic_data
init_trace
items
keys
load
loaded
nxs_print
settings
unload
update
values
warn

loaded()[source]#

accumulated_scalars()[source]#

checked_particle_sums()[source]#

formed_diagnostic_data()[source]#

load(filepath=None, *, force=False)[source]#

unload()[source]#

init_trace(name, fbuffer)[source]#

check_particle_sums(tol=1e-08, *, force=False)[source]#

accumulate_scalars(*, force=False)[source]#

form_diagnostic_data(tol=1e-08)[source]#

class nexus.qmcpack_quantity_analyzers.TracesAnalyzer(path, files, nindent=0)[source]#

Bases: QAanalyzer

Attributes:

method_info
request
run_info

Methods

`copy`()
`init_sub_analyzers`()
`save`([filepath])

accumulate_data
analyze
analyze_local
check_dmc
check_dmc_old
check_particle_sums
check_scalars
check_scalars_old
clear
condense_name
error
form_diagnostic_data
items
keys
load
load_data
load_data_local
minsize_data
normalize_data
nxs_print
propagate_indicators
remove_data
remove_data_local
reset_indicators
set_global_info
settings
subindent
unset_global_info
update
values
vlog
warn
zero_data

load_data_local()[source]#

form_diagnostic_data()[source]#

analyze_local()[source]#

check_particle_sums(tol=1e-08)[source]#

check_scalars(scalars=None, scalars_hdf=None, tol=1e-08)[source]#

check_dmc(dmc, tol=1e-08)[source]#

check_scalars_old(scalars=None, scalars_hdf=None, tol=1e-08)[source]#

check_dmc_old(dmc, tol=1e-08)[source]#

init_sub_analyzers()[source]#

zero_data()[source]#

minsize_data(other)[source]#

accumulate_data(other)[source]#

normalize_data(normalization)[source]#

class nexus.qmcpack_quantity_analyzers.DMSettings(ds)[source]#

Bases: QAobject

Methods

`copy`()
`save`([filepath])

clear
condense_name
error
items
keys
load
nxs_print
settings
update
values
warn

class nexus.qmcpack_quantity_analyzers.DensityMatricesAnalyzer(name, nindent=0)[source]#

Bases: HDFAnalyzer

Attributes:

method_info
request
run_info

Methods

`copy`()
`save`([filepath])

accumulate_data
analyze
analyze_local
analyze_local_orig
clear
condense_name
error
get_nblocks_exclude
has_energy_matrix
init_sub_analyzers
items
keys
load
load_data
load_data_local
minsize_data
normalize_data
nxs_print
plot_trace
propagate_indicators
remove_data
remove_data_local
reset_indicators
set_global_info
settings
subindent
unset_global_info
update
values
vlog
warn
write_files
zero_data

allowed_settings = ('save_data', 'jackknife', 'diagonal', 'occ_tol', 'coup_tol', 'stat_tol')#

load_data_local(data=None)[source]#

analyze_local()[source]#

analyze_local_orig()[source]#

has_energy_matrix()[source]#

write_files(path='./')[source]#

class nexus.qmcpack_quantity_analyzers.DensityAnalyzerBase(name, nindent=0)[source]#

Bases: HDFAnalyzer

Attributes:

method_info
request
run_info

Methods

`copy`()
`save`([filepath])

accumulate_data
analyze
analyze_local
clear
condense_name
error
get_nblocks_exclude
init_sub_analyzers
items
keys
load
load_data
load_data_local
minsize_data
normalize_data
nxs_print
plot_trace
propagate_indicators
remove_data
remove_data_local
reset_indicators
set_global_info
settings
subindent
unset_global_info
update
values
vlog
warn
write_density
write_single_density
zero_data

write_single_density(name, density, density_err, format='xsf')[source]#

write_density(format='xsf')[source]#

class nexus.qmcpack_quantity_analyzers.SpinDensityAnalyzer(name, nindent=0)[source]#

Bases: DensityAnalyzerBase

Attributes:

method_info
request
run_info

Methods

`copy`()
`save`([filepath])

accumulate_data
analyze
analyze_local
clear
condense_name
error
get_nblocks_exclude
init_sub_analyzers
items
keys
load
load_data
load_data_local
minsize_data
normalize_data
nxs_print
plot_trace
propagate_indicators
remove_data
remove_data_local
reset_indicators
set_global_info
settings
subindent
unset_global_info
update
values
vlog
warn
write_density
write_files
write_single_density
zero_data

load_data_local(data=None)[source]#

analyze_local()[source]#

write_files(path='./')[source]#

write_density(format='xsf')[source]#

class nexus.qmcpack_quantity_analyzers.StructureFactorAnalyzer(name, nindent=0)[source]#

Bases: HDFAnalyzer

Attributes:

method_info
request
run_info

Methods

`copy`()
`save`([filepath])

accumulate_data
analyze
analyze_local
clear
condense_name
error
get_nblocks_exclude
init_sub_analyzers
items
keys
load
load_data
load_data_local
minsize_data
normalize_data
nxs_print
plot_trace
propagate_indicators
remove_data
remove_data_local
reset_indicators
set_global_info
settings
subindent
unset_global_info
update
values
vlog
warn
write_files
zero_data

load_data_local(data=None)[source]#

analyze_local()[source]#

write_files(path='./')[source]#

class nexus.qmcpack_quantity_analyzers.DensityAnalyzer(name, nindent=0)[source]#

Bases: DensityAnalyzerBase

Attributes:

method_info
request
run_info

Methods

`copy`()
`save`([filepath])

accumulate_data
analyze
analyze_local
clear
condense_name
error
get_nblocks_exclude
init_sub_analyzers
items
keys
load
load_data
load_data_local
minsize_data
normalize_data
nxs_print
plot_trace
propagate_indicators
remove_data
remove_data_local
reset_indicators
set_global_info
settings
subindent
unset_global_info
update
values
vlog
warn
write_density
write_single_density
zero_data

load_data_local(data=None)[source]#

analyze_local()[source]#

write_density(format='xsf')[source]#

nexus.qmcpack_quantity_analyzers.is_integer(i)[source]#

class nexus.qmcpack_quantity_analyzers.SpaceGridInitializer[source]#

Bases: QAobject

Methods

`copy`()
`save`([filepath])

check_complete
clear
condense_name
error
items
keys
load
nxs_print
settings
update
values
warn

check_complete(*, exit_on_fail=True)[source]#

class nexus.qmcpack_quantity_analyzers.SpaceGridBase(initobj, options)[source]#

Bases: QAobject

Methods

save([filepath])

add_all_attributes
check_complete
clear
condense_name
copy
error
init_from_hdfgroup
init_from_initializer
init_from_spacegrid
init_from_xmlelement
init_special
integrate
integrate_data
items
keys
load
nxs_print
reorder_atomic_data
settings
update
values
warn

coord_s2n = mappingproxy({'cartesian': 0, 'cylindrical': 1, 'spherical': 2, 'voronoi': 3})#

coord_n2s = mappingproxy({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 = mappingproxy({'x': 0, 'y': 1, 'z': 2, 'r': 3, 'phi': 4, 'theta': 5})#

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

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

quantities = ('D', 'T', 'V', 'E', 'P')#

copy(other)[source]#

init_special()[source]#

init_from_initializer(init)[source]#

init_from_spacegrid(init)[source]#

init_from_hdfgroup(init)[source]#

init_from_xmlelement(init)[source]#

check_complete(*, exit_on_fail=True)[source]#

add_all_attributes(o)[source]#

reorder_atomic_data(imap)[source]#

integrate(quantity, domain=None)[source]#

integrate_data(quantity, *domains, **kwargs)[source]#

class nexus.qmcpack_quantity_analyzers.RectilinearGridInitializer[source]#

Bases: SpaceGridInitializer

Methods

`copy`()
`save`([filepath])

check_complete
clear
condense_name
error
items
keys
load
nxs_print
settings
update
values
warn

class nexus.qmcpack_quantity_analyzers.RectilinearGrid(initobj=None, options=None)[source]#

Bases: SpaceGridBase

Methods

save([filepath])

add_all_attributes
check_complete
clear
condense_name
copy
error
init_from_hdfgroup
init_from_initializer
init_from_spacegrid
init_from_xmlelement
init_special
initialize
integrate
integrate_data
interpolate
interpolate_across
isosurface
items
keys
load
nxs_print
plot_axes
plot_box
point2unit_cartesian
point2unit_cylindrical
point2unit_spherical
points2domains_cartesian
points2domains_cylindrical
points2domains_spherical
reorder_atomic_data
set_origin
settings
shift_origin
surface_slice
update
values
warn

init_special()[source]#

copy()[source]#

init_from_initializer(init)[source]#

init_from_spacegrid(init)[source]#

init_from_hdfgroup(init)[source]#

init_from_xmlelement(init)[source]#

initialize()[source]#

point2unit_cartesian(point)[source]#

point2unit_cylindrical(point)[source]#

point2unit_spherical(point)[source]#

points2domains_cartesian(points, domains, points_outside)[source]#

points2domains_cylindrical(points, domains, points_outside)[source]#

points2domains_spherical(points, domains, points_outside)[source]#

shift_origin(shift)[source]#

set_origin(origin)[source]#

interpolate_across(quantities, spacegrids, outside, *, integration=False, warn=False)[source]#

interpolate(points, quantities=None)[source]#

isosurface(quantity, contours=5, origin=None)[source]#

surface_slice(quantity, x, y, z, options=None)[source]#

plot_axes(color=None, radius=0.025, origin=None)[source]#

plot_box(color=None, radius=0.025, origin=None)[source]#

class nexus.qmcpack_quantity_analyzers.VoronoiGridInitializer[source]#

Bases: SpaceGridInitializer

Methods

`copy`()
`save`([filepath])

check_complete
clear
condense_name
error
items
keys
load
nxs_print
settings
update
values
warn

class nexus.qmcpack_quantity_analyzers.VoronoiGrid(initobj=None, options=None)[source]#

Bases: SpaceGridBase

Methods

save([filepath])

add_all_attributes
check_complete
clear
condense_name
copy
error
init_from_hdfgroup
init_from_initializer
init_from_spacegrid
init_from_xmlelement
init_special
integrate
integrate_data
items
keys
load
nxs_print
reorder_atomic_data
settings
update
values
warn

copy(other)[source]#

reorder_atomic_data(imap)[source]#

nexus.qmcpack_quantity_analyzers.SpaceGrid(init, opts=None)[source]#

class nexus.qmcpack_result_analyzers.ResultAnalyzer(nindent=0)[source]#

Bases: QAanalyzer

Attributes:

method_info
request
run_info

Methods

`copy`()
`save`([filepath])

accumulate_data
analyze
analyze_local
clear
condense_name
error
init_sub_analyzers
items
keys
load
load_data
load_data_local
minsize_data
normalize_data
nxs_print
propagate_indicators
remove_data
remove_data_local
reset_indicators
set_global_info
settings
subindent
unset_global_info
update
values
vlog
warn
zero_data

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

Bases: ResultAnalyzer

Attributes:

method_info
request
run_info

Methods

`copy`()
`save`([filepath])

accumulate_data
analyze
analyze_local
clear
condense_name
error
init_sub_analyzers
items
keys
load
load_data
load_data_local
minsize_data
normalize_data
nxs_print
plot_jastrow_convergence
plot_opt_convergence
propagate_indicators
remove_data
remove_data_local
reset_indicators
set_global_info
settings
subindent
summarize
unset_global_info
update
values
vlog
warn
zero_data

init_sub_analyzers()[source]#

analyze_local()[source]#

summarize(units='eV', norm=1.0, *, energy=True, variance=True, header=True)[source]#

plot_opt_convergence(title=None, *, saveonly=False)[source]#

plot_jastrow_convergence(title=None, *, saveonly=False, optconv=True)[source]#

class nexus.qmcpack_result_analyzers.TimestepStudyAnalyzer(dmc, nindent=0)[source]#

Bases: ResultAnalyzer

Attributes:

method_info
request
run_info

Methods

`copy`()
`save`([filepath])

accumulate_data
analyze
analyze_local
clear
condense_name
error
init_sub_analyzers
items
keys
load
load_data
load_data_local
minsize_data
normalize_data
nxs_print
plot_timestep_convergence
propagate_indicators
remove_data
remove_data_local
reset_indicators
set_global_info
settings
subindent
summarize
unset_global_info
update
values
vlog
warn
zero_data

init_sub_analyzers()[source]#

analyze_local()[source]#

summarize(units='eV', *, header=True)[source]#

plot_timestep_convergence()[source]#