QMCPACK Input#

nexus.qmcpack_input.is_int(var)[source]#

nexus.qmcpack_input.is_float(var)[source]#

nexus.qmcpack_input.is_array(var, type)[source]#

nexus.qmcpack_input.attribute_to_value(attr)[source]#

nexus.qmcpack_input.yesno(var)[source]#

nexus.qmcpack_input.yesnostr(var)[source]#

nexus.qmcpack_input.onezero(var)[source]#

nexus.qmcpack_input.truefalse(var)[source]#

nexus.qmcpack_input.render_bool(var, T, F)[source]#

class nexus.qmcpack_input.QIobj(*vars, **kwargs)[source]#

Bases: DevBase

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
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

afqmc_mode = False#

permissive_read = False#

permissive_write = False#

permissive_init = False#

static settings(permissive_read=False, permissive_write=False, permissive_init=False)[source]#

class nexus.qmcpack_input.meta(*vars, **kwargs)[source]#

Bases: obj

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
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
obj
path_exists
random_key
select_random
serial
set
set_optional
set_path
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write

class nexus.qmcpack_input.section(*args, **kwargs)[source]#

Bases: QIobj

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
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_input.collection(*elements)[source]#

Bases: hidden

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`()
`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
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_optional
get_path
get_required
get_single
hidden
inverse
items
keys
last
list
list_optional
load
log
move_from
move_from_optional
move_to
move_to_optional
obj
open_log
pairlist
path_exists
public
random_key
remove
select_random
serial
set
set_optional
set_path
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write

add(element, strict=True, key=None)[source]#

remove(key)[source]#

get_single(preference=None)[source]#

list()[source]#

pairlist()[source]#

nexus.qmcpack_input.make_collection(elements)[source]#

class nexus.qmcpack_input.classcollection(*classes)[source]#

Bases: QIobj

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
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_input.QmcpackInputCollections(*vars, **kwargs)[source]#

Bases: QIobj

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
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

add(element)[source]#

get(cname, label=None)[source]#

class nexus.qmcpack_input.Names(*vars, **kwargs)[source]#

Bases: QIobj

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
condense_names
condensed_name_report
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
expand_name
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_afqmc_expanded_names
set_expanded_names
set_optional
set_path
settings
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
use_afqmc_expanded_names
use_rsqmc_expanded_names
values
write

condensed_names#

expanded_names = atomicbasisset str basisgroup str cuspcorrection str cuspinfo str dla str elecelec str elementtype str energydensity str exctlvl str expandylm str gevmethod str ionion str kecorr str l2_diffusion str l_local str localenergy str lr_dim_cutoff str lr_handler str lr_tol str maxage str maxweight str minmethod str mo str mpc str nearestneighbors str numerical str one_body str pairtype str pbcimages str posarray str printeloc str pseudopot str sigmabound str speciesa str speciesb str spin_mass str spindependent str substeps str twistangle str twistindex str two_body str usebuffer str usedrift str warmupsteps str #

rsqmc_expanded_names = atomicbasisset str basisgroup str cuspcorrection str cuspinfo str dla str elecelec str elementtype str energydensity str exctlvl str expandylm str gevmethod str ionion str kecorr str l2_diffusion str l_local str localenergy str lr_dim_cutoff str lr_handler str lr_tol str maxage str maxweight str minmethod str mo str mpc str nearestneighbors str numerical str one_body str pairtype str pbcimages str posarray str printeloc str pseudopot str sigmabound str speciesa str speciesb str spin_mass str spindependent str substeps str twistangle str twistindex str two_body str usebuffer str usedrift str warmupsteps str #

afqmc_expanded_names = afqmcinfo str estimator str hamiltonian str naea str naeb str nmo str nwalkers str onerdm str propagator str walkerset str wavefunction str #

escape_names = {'False', 'None', 'True', 'and', 'as', 'assert', 'async', 'await', 'break', 'class', 'continue', 'def', 'del', 'elif', 'else', 'except', 'finally', 'for', 'from', 'global', 'if', 'import', 'in', 'is', 'lambda', 'nonlocal', 'not', 'or', 'pass', 'raise', 'return', 'try', 'while', 'with', 'write', 'yield'}#

escaped_names = {'False_', 'None_', 'True_', 'and_', 'as_', 'assert_', 'async_', 'await_', 'break_', 'class_', 'continue_', 'def_', 'del_', 'elif_', 'else_', 'except_', 'finally_', 'for_', 'from_', 'global_', 'if_', 'import_', 'in_', 'is_', 'lambda_', 'nonlocal_', 'not_', 'or_', 'pass_', 'raise_', 'return_', 'try_', 'while_', 'with_', 'write_', 'yield_'}#

static set_expanded_names(**kwargs)[source]#

static set_afqmc_expanded_names(**kwargs)[source]#

static use_rsqmc_expanded_names()[source]#

static use_afqmc_expanded_names()[source]#

expand_name(condensed)[source]#

condense_name(expanded)[source]#

condense_names(*namelists)[source]#

condensed_name_report()[source]#

i = 35#

class nexus.qmcpack_input.QIxml(*args, **kwargs)[source]#

Bases: Names

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
assign
check_junk
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
collect_profile
combine
condense_name
condense_names
condensed_name_report
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
difference
expand_name
extract
extract_optional
get
get_host
get_optional
get_path
get_precision
get_required
get_single
incorporate_defaults
init_class
init_from_args
init_from_inputs
init_from_kwargs
init_from_xml
inverse
items
last
list_optional
load
log
move
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
pluralize
random_key
remove
remove_empty
replace
select_random
serial
set
set_afqmc_expanded_names
set_expanded_names
set_optional
set_path
settings
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
use_afqmc_expanded_names
use_rsqmc_expanded_names
values
write

init_from_args(args)[source]#

classmethod init_class()[source]#

write(indent_level=0, pad=' ', first=False)[source]#

init_from_xml(xml)[source]#

init_from_inputs(args, kwargs)[source]#

init_from_kwargs(kwargs)[source]#

incorporate_defaults(elements=False, overwrite=False, propagate=True)[source]#

check_junk(junk=None, exit=False)[source]#

collect_profile(xml, al, el, junk)[source]#

get_single(preference)[source]#

get(names, namedict=None, host=False, root=True)[source]#

remove(*names)[source]#

assign(**kwargs)[source]#

replace(*args, **kwargs)[source]#

combine(other)[source]#

move(**elemdests)[source]#

pluralize()[source]#

difference(other, root=True)[source]#

remove_empty()[source]#

get_host(names)[source]#

get_precision()[source]#

class nexus.qmcpack_input.QIxmlFactory(name, types, typekey='', typeindex=-1, typekey2='', default=None)[source]#

Bases: Names

Methods

`__call__`(args, *kwargs)	Call self as a function.
`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
condense_names
condensed_name_report
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
expand_name
extract
extract_optional
get
get_optional
get_path
get_required
init_class
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_afqmc_expanded_names
set_expanded_names
set_optional
set_path
settings
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
use_afqmc_expanded_names
use_rsqmc_expanded_names
values
write

init_class()[source]#

class nexus.qmcpack_input.Param[source]#

Bases: Names

Attributes:

metadata

Methods

`__call__`(args, *kwargs)	Call self as a function.
`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
condense_names
condensed_name_report
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
expand_name
extract
extract_optional
get
get_optional
get_path
get_required
init_class
inverse
items
last
list_optional
load
log
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
random_key
read
reset_precision
select_random
serial
set
set_afqmc_expanded_names
set_expanded_names
set_optional
set_path
set_precision
settings
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
use_afqmc_expanded_names
use_rsqmc_expanded_names
values
write
write_val

metadata = None#

reset_precision()[source]#

set_precision(precision)[source]#

read(xml)[source]#

write(value, mode='attr', tag='parameter', name=None, pad=' ', write_type=None, normal_elem=False)[source]#

write_val(val)[source]#

init_class()[source]#

nexus.qmcpack_input.set_rsqmc_mode()[source]#

nexus.qmcpack_input.set_afqmc_mode()[source]#

class nexus.qmcpack_input.QmcpackInput(arg0=None, arg1=None)[source]#

Bases: SimulationInput, Names

Attributes:

profile_collection
working_directory

Methods

`add_include`(element_type, href[, placement])
`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.
`modify`([driver, remove_system, ...])	Modify the parameters and xml elements of a QMCPACK input file.
`open_log`(filepath)
`save`([fpath])
`sorted_keys`()
`warn`(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
assign
bundle
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
condense_names
condensed_name_report
copy
copy_from
copy_to
cusp_correction
data_repr
delete
delete_optional
delete_required
dict
difference
dlog
expand_name
extract
extract_optional
gen_calculations
gen_jastrows
generate_jastrows
get
get_base
get_basename
get_calculations
get_driver
get_electron_particle_set
get_host
get_ion_particlesets
get_jastrows
get_multidet
get_optional
get_output_info
get_path
get_pp_files
get_qmc
get_required
has_calculations
has_jastrows
has_lcao_orbitals
has_multidet
has_qmc
include_xml
incorporate_defaults
incorporate_system
inverse
is_afqmc_input
is_valid
items
last
leave
list_optional
load
mem_usage
move
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
optimize_jastrows
optimize_multidet
path_exists
pluralize
random_key
read
read_file_text
read_text
read_xml
remove
remove_J1
remove_J2
remove_J3
remove_calculations
remove_empty
remove_jastrows
remove_physical_system
remove_qmc
replace
return_structure
return_system
select_random
serial
set
set_afqmc_expanded_names
set_driver
set_expanded_names
set_lcao_orbital_file
set_multidet_h5
set_multidet_params
set_optional
set_orbitals_h5
set_path
set_pseudo_files
settings
shallow_copy
simulation_type
standard_placements
tlog
to_dict
to_obj
trace
transfer_from
transfer_to
tree
tuple
twist_average
unroll_calculations
use_afqmc_expanded_names
use_rsqmc_expanded_names
values
write
write_end_splash
write_file_text
write_splash
write_text

profile_collection = None#

opt_methods = {'cslinear', 'linear', 'linear_batch', 'opt'}#

simulation_type#: alias of simulation

default_metadata = ionid dict lattice dict position dict reciprocal dict #

static settings(**kwargs)[source]#

is_afqmc_input()[source]#

get_base()[source]#

get_basename()[source]#

read(filepath=None, xml=None)[source]#

write_text(filepath=None)[source]#

unroll_calculations(modify=True)[source]#

get(*names)[source]#

remove(*names)[source]#

assign(**kwargs)[source]#

replace(*args, **kwargs)[source]#

move(**elemdests)[source]#

get_host(names)[source]#

incorporate_defaults(elements=False, overwrite=False, propagate=False)[source]#

pluralize()[source]#

standard_placements()[source]#

difference(other)[source]#

remove_empty()[source]#

read_xml(filepath=None, xml=None)[source]#

include_xml(xmlfile, replace=True, exists=True)[source]#

add_include(element_type, href, placement='on')[source]#

get_output_info(*requests)[source]#

generate_jastrows(size=None, j1func='bspline', j1size=8, j2func='bspline', j2size=8)[source]#

incorporate_system(system)[source]#

get_electron_particle_set()[source]#

return_system(structure_only=False)[source]#

get_ion_particlesets()[source]#

get_pp_files()[source]#

remove_physical_system()[source]#

cusp_correction()[source]#

get_driver()[source]#

set_driver(driver)[source]#

has_jastrows()[source]#

get_jastrows()[source]#

remove_jastrows()[source]#

remove_J1()[source]#

remove_J2()[source]#

remove_J3()[source]#

gen_jastrows(**kwargs)[source]#

optimize_jastrows(opt=True)[source]#

set_orbitals_h5(orbitals_h5)[source]#

has_lcao_orbitals()[source]#

set_lcao_orbital_file(filepath)[source]#

has_multidet()[source]#

get_multidet()[source]#

optimize_multidet(opt=True)[source]#

set_multidet_params(**kwargs)[source]#

set_multidet_h5(filepath)[source]#

set_pseudo_files(**pseudo_files)[source]#

has_qmc(series)[source]#

get_qmc(series)[source]#

remove_qmc(series)[source]#

has_calculations()[source]#

get_calculations()[source]#

remove_calculations()[source]#

gen_calculations(qmc, **kw)[source]#

modify(driver=None, remove_system=False, change_system=False, remove_jastrows=False, remove_J1=False, remove_J2=False, remove_J3=False, remove_determinants=False, remove_multidet=False, remove_calculations=False, J1=False, J2=False, J3=False, J1_size=None, J1_rcut=None, J1_dr=0.5, J1_opt=True, J2_size=None, J2_rcut=None, J2_dr=0.5, J2_init='zero', J2_opt=True, J3_isize=3, J3_esize=3, J3_rcut=5.0, J3_opt=None, J1_rcut_open=5.0, J2_rcut_open=10.0, J1k=False, J1k_kcut=5.0, J1k_symm='crystal', J1k_opt=None, J2k=False, J2k_kcut=5.0, J2k_symm='crystal', J2k_opt=None, system=None, jastrow_opt=None, orbitals_h5=None, multidet_h5=None, multidet_cutoff=None, multidet_opt=None, optimize=None, pseudo_files=None, calculations=None, qmc=None, **gen_calcs)[source]#

Modify the parameters and xml elements of a QMCPACK input file.

Parameters:

driver{‘batched’, ‘legacy’} or None, default=None

Sets driver_version in QMCPACK input. If None, 'batched' is assumed.

remove_systembool, default=False

Removes <simulationcell/> and <particleset/>.

change_systemPhysicalSystem (such as from generate_physical_system)

Updates physical system information in <simulationcell/> and <particleset/> to match the contents of the PhysicalSystem object.

remove_jastrowsbool, default=False

Removes all <jastrow/> elements.

remove_J1bool, default=False

Remove only the one-body jastrow, <jastrow type="One-Body"/>

remove_J2bool, default=False

Remove only the two-body jastrow, <jastrow type="Two-Body"/>

remove_J3bool, default=False

Remove only the three-body jastrow, <jastrow type="eeI"/>

remove_determinantsbool, default=False

Removes <determinantset/>

remove_multidetbool, default=False

Removes <multideterminant/>

remove_calculationsbool, default=False

Removes all <qmc/> and <loop/> elements.

optimizebool or None, default=None

Sets optimize parameter in all wavefunction components. If True or False optimize is set accordingly. If None no changes are made.

jastrow_optbool or None, default=None

Sets optimize parameters in all <jastrow/> elements. Logic is identical to optimize.

orbitals_h5str or None

Sets path to an HDF5 file containing single particle orbitals. If type str, href is set in <sposet_builder/> or <sposet_collection/> if present and in <determinantset/> otherwise. If None, no action is taken.

multidet_h5bool or None, default=None

Set path to an HDF5 file containing multideterminat coefficents. If type str, href is set in <multideterminant/>. If None, no action is taken.

multidet_cutofffloat or None, default=None

Sets the multideterminant coefficient cutoff, which itself determints to include based on their magnitude relative to the cutoff. If type float, cutoff in <detlist/> is set. If None, no action is taken.

pseudo_filesdict of str:str, default={}

Sets paths to pseudopotential files. Any atomic species as keywords and pseudopotential filepaths as values. For example:

qi.modify(
    pseudo_files = dict(
        Mo = 'Mo.ccECP.xml',
        S  = 'S.ccECP.xml'))

Atomic species matching is case insensitive.

calculationsNone or list of qmc or loop objects

Overwrite all <qmc/> or <loop/> elements with those provided. If None, no action is taken.

Notes

The remaining input parameters are broken into sections based on what part of the input file they modify.

Jastrow Generation Parameters#

Generate Jastrow factors based on the parameters given. Existing Jastrows are overwritten. The parameter signature is identical to generate_jastrows_alt called both here and by generate_qmcpack_input or generate_qmcpack.

J1bool, default=False: Creates a one-body B-spline Jastrow if True. If no other J1_ parameters are given, sensible defaults are set: cutoff set to the Wigner-Seitz radius for periodic systems or to 5 Bohr for open boundary conditions. By default, one knot is placed every 0.5 Bohr up to the cutoff.
J2bool, default=False.: Creates both one-body and two-body B-spline Jastrows if True. If no other J2_ parameters are given, sensible defaults are set: cutoff set to the Wigner-Seitz radius for periodic systems or to 10 Bohr for open boundary conditions. By default, one knot is placed every 0.5 Bohr up to the cutoff.
J3bool, default=False.: Creates one-, two-, and three-body B-spline Jastrows if True. If no other J3_ parameters are given, sensible defaults are set: cutoff set to 5 Bohr, isize=3, esize=3.
J1_rcutfloat or None, default=None: Sets the cutoff (rcut) in the one-body Jastrow. If None, the Wigner-Seitz radius is used for periodic systems, or the value of J1_rcut_open for open boundary conditions.
J1_rcut_openfloat, default=5.0: Sets the cutoff (rcut) in the one-body Jastrow for open systems.
J1_sizeint or None, default=None: Sets the number of knots in the one-body B-spline Jastrow. If int, knots are placed up to the cutoff. If None, J1_dr is used instead.
J1_drfloat, default=0.5: Sets B-spline knots every J1_dr up to the cutoff.
J1_optbool or None, default=None: If bool, sets optimize flag in the one-body Jastrow. If None, no action is taken.
J2_rcutfloat or None, default=None: Sets the cutoff (rcut) in the two-body Jastrow. If None, the Wigner-Seitz radius is used for periodic systems, or the value of J2_rcut_open for open boundary conditions.
J2_rcut_openfloat, default=10.0: Sets the cutoff (rcut) in the two-body Jastrow for open systems.
J2_sizeint or None, default=None: Sets the number of knots in the one-body B-spline Jastrow. If int, knots are placed up to the cutoff. If None, J2_dr is used instead.
J2_drfloat, default=0.5: Sets B-spline knots every J2_dr up to the cutoff.
J2_optbool or None, default=None: If bool, sets optimize flag in the two-body Jastrow. If None, no action is taken.
J2_init{‘zero’, ‘rpa’}, default=’zero’: If zero, set all B-spline coefficients to 0.0. If rpa, set B-spline coefficents based on the RPA Jastrow for a homogeneous electron gas with the same electron density as the current atomic system. For an open system only 'zero' is allowed.
J1kbool, default=False: Creates a one-body k-space Jastrow with defaults below if True.
J1k_kcutfloat, default=5.0: Sets the k-space cutoff which determines how many plane-waves and coefficients are used.
J1k_symm{‘crystal’, ‘isotropic’, ‘none’}: Whether to use symmetries to constrain the plane-wave coefficients. If 'crystal', enforce translation symmetries. If 'isotropic', impose symmetry based on identical \(|k|\). If 'none', the coefficients are fully unconstrained.
J1k_optbool or None, default=None: If bool, sets optimize flag in the one-body k-space Jastrow. If None, no action is taken.
J2kbool, default=False: Creates a two-body k-space Jastrow with defaults below if True.
J2k_kcutfloat, default=5.0: Sets the k-space cutoff which determines how many plane-waves and coefficients are used.
J2k_symm{‘crystal’, ‘isotropic’, ‘none’}: Whether to use symmetries to constrain the plane-wave coefficients. If 'crystal', enforce translation symmetries. If 'isotropic', impose symmetry based on identical \(|k-k'|\). If 'none', the coefficients are fully unconstrained.
J2k_optbool or None, default=None: If bool, sets optimize flag in the two-body k-space Jastrow. If None, no action is taken.

QMC Calculation Generation Parameters#

Generate <qmc/> and/or <loop/> elements. Any existing elements are overwritten.

The number of input parameters depends on the value of qmc and are given as keyword inputs represented by gen_calcs.

Only inputs for batched drivers are described below.

Parameters at the top are shared by nearly all qmc methods.

qmc{‘vmc’, ‘vmc_test’, ‘vmc_noJ’, ‘dmc’, ‘dmc_test’, ‘dmc_noJ’, ‘opt’} or None: If None, no action is taken. Otherwise calculations are generated as detailed below.

Shared Parameters#

total_walkersint or None, default=None: If not None, set the total_walkers parameter, which is the number of independent walker configuration trajectories across within each VMC sampling. If using MPI or threads, the walkers will be divided roughly evenly between each MPI rank/thread.
walkers_per_rankint or None, default=None: If not None, set the walkers_per_rank parameter, which is the number of independent walker configuration trajectories within each MPI rank. In this case, the total number of walkers is #MPI_ranks*walkers_per_rank. Only one of {walkers_per_rank, total_walkers} should be provided.
warmupstepsint: Number of VMC steps used to move the walker population toward the equilibrium distribution before sampling estimators such as the total energy.
blocksint: Sets blocks parameter, the outer loop in the VMC/DMC sampling process.
stepsint or None, default=None: If not None, set the steps parameter, the inner loop in the VMC/DMC sampling. The resulting number of samples per walker is blocks*steps. Only one of {samples, steps} should be provided.
substepsint: Sets the substeps parameter, which is the number of VMC steps in between the generation of each sample. Used to decorrelate walker configurations between the collection of each sample (energy evaluation). Does not apply to DMC calculations.
timestepfloat: Sets the timestep parameter, which is the width of the gaussian used to generate the next configuration in each walker’s configuration trajectory. Affects the acceptance ratio, and hence the efficiency of the sampling. In production DMC a small value should be used (e.g. 0.01) to prioritize the accuracy of the solution (minimize timestep) over apparent gains in efficiency.
usedriftbool: Sets the usedrift parameter. If True, use the logarithmic gradient to shift the gaussian center for a more efficient sampling (higher acceptance ratio). Used only in VMC.
checkpointint or None, default=None: If not None, set the checkpoint parameter. A checkpoint HDF5 file will be written every checkpoint blocks.
maxcpusecsfloat or None: If not None, set the maxcpusecs parameter. QMCPACK will terminate gracefully if the walltime exceeds this value.
crowdsint or None, default=None: If not None, set the crowds parameter, which controls the partitioning of walkers for parallel (thread/gpu) execution.
spinmassfloat or None, default=None: If not None, set the spinmass parameter. Generally only used in calculations including spin-orbit coupling.

Case `qmc='vmc'`#

As in “Shared Parameters” above, but with the defaults below.

warmupsteps : int, default=50
blocks : int, default=800
steps : int, default=10
substeps : int, default=3
timestep : float, default=0.3
usedrift : bool, default=False

Case `qmc='vmc_test'`#

As in qmc='vmc', but with the defaults below. Intended to make a quick test run to check for successful execution or to obtain timing estimates to design production runs.

Case `qmc='vmc_noJ'`#

As in qmc='vmc', but with the defaults below. Uses increased sampling intended to better deal with the increased variance present in Jastrow-free runs.

warmupsteps : int, default=200
blocks : int, default=800
steps : int, default=100

Case `qmc='dmc'`#

As in “Shared Parameters” above, but with the defaults below. These parameter names and defaults refer to the DMC sections.

warmupsteps : int, default=20
blocks : int, default=200
steps : int, default=10
timestep : float, default=0.01

nonlocalmoves{‘v0’, ‘v1’, ‘v3’} or bool or None, default=None: Perform T-moves or the locality approximation. If None, use QMCPACK’s default (locality approx) If False, use the locality approximation. If True or 'v0', use the first developed T-moves algorithm. If 'v1', use the second developed T-moves algorithm. If 'v3', use a modified T-moves algorithm, courtesy Ye Luo.
branching_cutoff_scheme: See QMCPACK manual.
crowd_serialize_walkers: See QMCPACK manual.
reconfiguration: See QMCPACK manual.
maxage: See QMCPACK manual.
feedback: See QMCPACK manual.
sigmabound: See QMCPACK manual.
vmc_warmupstepsint, default=30: Set warmupsteps in the VMC block executed prior to DMC. The parameters below set the respective params in VMC.

vmc_blocks : int, default=40 vmc_steps : int, default=10 vmc_substeps : int, default=3 vmc_timestep : float, default=0.3 vmc_usedrift : bool, default=False vmc_checkpoint : int or None, default=None vmc_spin_mass : float or None, default=None

eq_dmcbool, default=False: Insert a DMC block following VMC for the purpose of rapid equilibration prior to the subsequent production DMC sections.

eq_warmupsteps : int, default=20 eq_blocks : int, default=20 eq_steps : int, default=5

eq_timestepfloat, default=0.02: The timestep should be greater than or equal to the ones used in the subsequent DMC sections.

eq_checkpoint : int or None, default=None

ntimestepsint, default=1: If greater than one, create a sequence of ntimesteps DMC sections with successively smaller timesteps. Intended for DMC timestep extrapolation.
timestep_factorfloat, default=0.5: The first timestep is given by timestep, the following ones are reduced by successive multiplication of timestep_factor.

Case `qmc='dmc_test'`#

As in qmc='dmc', but with the defaults below. Intended to make a quick test run to check for successful execution or to obtain timing estimates to design production runs.

warmupsteps : int, default=2
blocks : int, default=10
steps : int, default=2
vmc_warmupsteps : int, default=10
vmc_blocks : int, default=4
eq_dmc : bool, default=False
eq_warmupsteps : int, default=2
eq_blocks : int, default=5
eq_steps : int, default=2

Case `qmc='dmc_noJ'`#

As in qmc='dmc', but with the defaults below. Uses increased sampling intended to better deal with the increased variance present in Jastrow-free runs. Note that Jastrow-free runs are much more likely to be unstable due to large fluctations in the branching weights.

warmupsteps : int, default=40
blocks : int, default=400
steps : int, default=20

Case `qmc='opt'`#

Generate calculation elements for wavefunction optimization.

The parameter signature is identical to generate_opt_calculations, which depends on the value of method and minmethod.

method{‘linear’, ‘cslinear’}, default=’linear’: If 'linear', use one of the versions of the linear method. If 'cslinear', use the correlated sampling linear method.

minmethod : {‘quartic’ , ‘rescale’ , ‘linemin’, ‘adaptive’, ‘oneshift’, ‘sr_cg’}, default=’quartic’

minwalkersfloat, default=0.3

Minimum threshold to accept a parameter update based on the ratio of wavefunction values between internal sub-iterations. The value of minwalkers should be given in the range (0,1]. A small value of minwalkers will easily accept parameter updates, likely resulting in an unstable run.

cost{‘energy’, ‘variance’} or tuple

If 'energy', energy minization is performed. If 'variance', variance minimization is performed. If length 2 tuple of floats (we, wv),

cost = we*energy + wv*variance

If length 3 tuple of floats (we, wv, wuv),

cost = we*energy + wv*variance + wuv*unreweightedvariance

When minmethod='oneshift', no cost function is being minimized, but instead the parameter updates are determined solely by minwalkers.

cyclesint, default=12

Number of top level optimization iterations to perform. Sets <loop max="cycles"/>.

samplesint or None, default=None

If not None set the samples parameter, i.e. the total number of VMC walker configurations to use in each optimization cycle.

init_cyclesint, default=0

If init_cycles>0, introduce a preceding optimization loop of the same type (same minmethod, cost and most other parameters). Sets <loop max="init_cycles"/> in this prior loop. A few parameters can be set to different values from the subsequent/main loop as listed below.

init_samplesint or None, default=None

If not None set the samples parameter, i.e. the total number of VMC walker configurations to use in the preceding optimization loop.

init_stepsint or None

If not None set the steps parameter in the preceding optimization loop.

init_minwalkersfloat, default=0.1

If not None set the minwalkers parameter in the preceding optimization loop. Often set to a smaller value than in the subsequent/main loop to allow more aggressive parameter updates in hopes of a faster convergence to the general vicinity of the cost minimum.

init_line_searchbool, default=False

Only applicable to minmethod='sr_cg', see below. If True, perform a linesearch along the direction of the parameter gradient using the minimum cost to determine the parameter stepsize.

init_sr_taufloat, default=0.1

Only applicable to minmethod='opt_sr', see below. Set the sr_tau parameter appearing in the stochastic reconfiguration projector.

Case `qmc='opt'` `method={'linear', 'cslinear'}` `minmethod={'quartic', 'rescale', 'linemin'}`#

minmethod{‘quartic’, ‘rescale’, ‘linemin’}, default=’quartic’: Sets minmethod parameter. See QMCPACK manual.
usebufferbool, default=True: Sets usebuffer parameter. See QMCPACK manual.
exp0float, default=-6: Sets exp0 parameter. See QMCPACK manual.
bigchangefloat, default=10.0: Sets bigchange parameter. See QMCPACK manual.
alloweddifferencefloat, default=1e-4: Sets alloweddifference parameter. See QMCPACK manual.
stepsizefloat, default=0.15: Sets stepsize parameter. See QMCPACK manual.
nstabilizersint, default=1: Sets nstabilizers parameter. See QMCPACK manual.
var_cyclesint, default=0: If var_cycles>0, introduce a preceding loop of variance minmization to obtain a preconditioned starting point, e.g. to stabilize subsequent energy minimization. Sets <loop max="var_cycles"/> in this prior loop. Uses all other parameters as set for the subsequent/main loop, perhaps excepting samples.
var_samplesint or None, default=None: If not None set the samples parameter, i.e. the total number of VMC walker configurations to use in the preceding variance minimization cycle.

Case `qmc='opt'` `method='linear'` `minmethod='oneshift'`#

Use the "oneshift" variant of the linear method, courtesy Ye Luo.

shift_ifloat: Set the shift_i parameter. See QMCPACK manual.
shift_sfloat: Set the shift_s parameter. See QMCPACK manual.

Case `qmc='opt'` `method='linear'` `minmethod='adaptive'`#

max_relative_changefloat, default=10.0: Sets max_relative_change parameter. See QMCPACK manual.
max_param_changefloat, default=0.3: Sets max_param_change parameter. See QMCPACK manual.
shift_ifloat, default=0.01: Set the shift_i parameter. See QMCPACK manual.
shift_sfloat, default=1.0: Set the shift_s parameter. See QMCPACK manual.

Case `qmc='opt'` `method='linear'` `minmethod='sr_cg'`#

Use a preliminary implementation of stochastic reconfiguration, courtesy Cody Melton.

sr_taufloat, default=0.01: Set the sr_tau parameter, which is the timestep in the stochastic reconfiguration projector.
sr_tolerancefloat, default=0.001.: Set the sr_tolerance parameter. See QMCPACK manual.
sr_regularizationfloat, default=0.01.: Set the sr_regularization parameter. See QMCPACK manual.
linesearchbool, default=False: Perform a correlated sampling linesearch to determine tau automatically for each iteration. If True, the default for sr_tau is 0.1 instead.

bundle(inputs, filenames)[source]#

trace(quantity, values)[source]#

twist_average(twistnums)[source]#

class nexus.qmcpack_input.BundledQmcpackInput(inputs, filenames)[source]#

Bases: SimulationInput

Attributes:

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)
`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
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
dlog
extract
extract_optional
generate_filenames
get
get_optional
get_output_info
get_path
get_required
incorporate_system
inverse
is_valid
items
last
leave
list_optional
load
mem_usage
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
random_key
read
read_file_text
read_text
return_structure
return_system
select_random
serial
set
set_optional
set_path
shallow_copy
tlog
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write
write_end_splash
write_file_text
write_splash
write_text

get_output_info(*requests)[source]#

generate_filenames(infile)[source]#

write(filepath=None)[source]#

class nexus.qmcpack_input.TracedQmcpackInput(quantity=None, values=None, input=None)[source]#

Bases: BundledQmcpackInput

Attributes:

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)
`save`([fpath])
`sorted_keys`()
`warn`(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
bundle_inputs
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
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
dlog
extract
extract_optional
generate_filenames
get
get_optional
get_output_info
get_path
get_required
incorporate_system
inverse
is_valid
items
last
leave
list_optional
load
mem_usage
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
random_key
read
read_file_text
read_text
return_structure
return_system
select_random
serial
set
set_optional
set_path
shallow_copy
tlog
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write
write_end_splash
write_file_text
write_splash
write_text

bundle_inputs(quantity, values, input)[source]#

generate_filenames(infile)[source]#

class nexus.qmcpack_input.QmcpackInputTemplate(filepath=None, text=None)[source]#

Bases: SimulationInputTemplate

Attributes:

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)
`save`([fpath])
`sorted_keys`()
`warn`(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
allow_no_assign
assign
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
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
dlog
extract
extract_optional
get
get_optional
get_output_info
get_path
get_required
incorporate_system
inverse
is_valid
items
last
leave
list_optional
load
mem_usage
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
preprocess
random_key
read
read_file_text
read_text
reset
return_structure
return_system
select_random
serial
set
set_optional
set_path
shallow_copy
tlog
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write
write_end_splash
write_file_text
write_splash
write_text

preprocess(contents, filepath=None)[source]#

get_output_info(*args, **kwargs)[source]#

nexus.qmcpack_input.generate_simulationcell(bconds='ppp', lr_dim_cutoff=15, lr_tol=None, lr_handler=None, system=None)[source]#

nexus.qmcpack_input.generate_particlesets(electrons='e', ions='ion0', up='u', down='d', spinor=None, system=None, randomsrc=True, hybrid_rcut=None, hybrid_lmax=None)[source]#

nexus.qmcpack_input.generate_sposets(type=None, occupation=None, spin_polarized=False, nup=None, ndown=None, spo_up='spo_u', spo_down='spo_d', system=None, sposets=None, spindatasets=False, spinor=None, rotate=False)[source]#

nexus.qmcpack_input.generate_sposet_builder(type, *args, **kwargs)[source]#

nexus.qmcpack_input.generate_bspline_builder(type='bspline', meshfactor=1.0, precision='float', twistnum=None, twist=None, sort=None, version='0.10', truncate=False, buffer=None, spin_polarized=False, hybridrep=None, href='MISSING.h5', rotate=False, ions='ion0', spo_up='spo_u', spo_down='spo_d', sposets=None, system=None, orbitals_cpu=None, gpusharing=None, spinor=None)[source]#

nexus.qmcpack_input.generate_heg_builder(twist=None, spin_polarized=False, spo_up='spo_u', spo_down='spo_d', sposets=None, system=None)[source]#

nexus.qmcpack_input.partition_sposets(sposet_builder, partition, partition_meshfactors=None)[source]#

nexus.qmcpack_input.generate_determinantset(up='u', down='d', spo_up='spo_u', spo_down='spo_d', spin_polarized=False, delay_rank=None, det_batch=None, matrix_inv_cpu=None, system=None, spinor=None, rotate=False)[source]#

nexus.qmcpack_input.check_excitation_type(excitation)[source]#

nexus.qmcpack_input.generate_determinantset_old(type='bspline', meshfactor=1.0, precision='float', twistnum=None, twist=None, spin_polarized=False, hybridrep=None, source='ion0', href='MISSING.h5', excitation=None, delay_rank=None, gpusharing=None, system=None, spinor=None)[source]#

nexus.qmcpack_input.generate_hamiltonian(name='h0', type='generic', electrons='e', ions='ion0', wavefunction='psi0', pseudos=None, algorithm=None, dla=None, format='xml', estimators=None, system=None, wf_elem=None, interactions='default')[source]#

nexus.qmcpack_input.generate_estimators_batched(estimators, electrons='e', ions='ion0', wavefunction='psi0', wf_elem=None)[source]#

nexus.qmcpack_input.process_dm1b_estimator(dm, wfname, wf_elem)[source]#

nexus.qmcpack_input.generate_jastrows(jastrows, system=None, return_list=False, check_ions=False)[source]#

nexus.qmcpack_input.generate_jastrows_alt(J1=False, J2=False, J3=False, J1_size=None, J1_rcut=None, J1_dr=0.5, J1_opt=None, J2_size=None, J2_rcut=None, J2_dr=0.5, J2_init='zero', J2_opt=True, J3_isize=3, J3_esize=3, J3_rcut=5.0, J3_opt=None, J1_rcut_open=5.0, J2_rcut_open=10.0, J1k=False, J1k_kcut=5.0, J1k_symm='crystal', J1k_opt=None, J2k=False, J2k_kcut=5.0, J2k_symm='crystal', J2k_opt=None, system=None)[source]#

nexus.qmcpack_input.generate_jastrow(descriptor, *args, **kwargs)[source]#

nexus.qmcpack_input.generate_jastrow1(function='bspline', size=8, rcut=None, coeff=None, cusp=0.0, ename='e', iname='ion0', elements=None, system=None, opt=None, **elemargs)[source]#

nexus.qmcpack_input.generate_bspline_jastrow2(size=8, rcut=None, coeff=None, spins=('u', 'd'), density=None, system=None, init='rpa', opt=None)[source]#

nexus.qmcpack_input.generate_pade_jastrow2(Buu=None, Bud=None, spins=('u', 'd'), system=None)[source]#

nexus.qmcpack_input.generate_jastrow2(function='bspline', *args, **kwargs)[source]#

nexus.qmcpack_input.generate_jastrow3(function='polynomial', esize=3, isize=3, rcut=4.0, coeff=None, iname='ion0', spins=('u', 'd'), elements=None, system=None, opt=None)[source]#

nexus.qmcpack_input.generate_kspace_jastrow(kc1: float | None = None, kc2: float | None = None, nk1: int = 0, nk2: int = 0, symm1: str = 'isotropic', symm2: str = 'isotropic', coeff1: list = None, coeff2: list = None, opt1: bool | None = None, opt2: bool | None = None)[source]#

Generate <jastrow type="kSpace">

Parameters:

kc1float, optional: kcut for one-body Jastrow. Must provide this and/or kc2.
kc2float, optional: kcut for two-body Jastrow. Must provide this and/or kc1.
nk1int, default=0: Number of coefficients for one-body Jastrow.
nk2int, default=0: Number of coefficients for two-body Jastrow.
symm1{‘crystal’, ‘isotropic’, ‘none’}, default=’isotropic’: Impose specified symmetry on 1-body Jastrow coefficients. See Notes for description.
symm2{‘crystal’, ‘isotropic’, ‘none’}, default=’isotropic’: Impose specified symmetry on 2-body Jastrow coefficients. See Notes for description.
coeff1list, optional: One-body Jastrow coefficients, optional.
coeff2list, optional: Two-body Jastrow coefficients, optional.
opt1bool or None, default=None: Set whether or not the one-body Jastrow coefficients are optimizable. See Notes for more information.
opt2bool or None, default=None: Set whether or not the two-body Jastrow coefficients are optimizable. See Notes for more information.

Returns:

jkQIxml: kspace_jastrow qmcpack_input element

Notes

The symm1 and symm2 parameters yield the following behavior:

"crystal": Impose crystal symmetry on coefficients according to the structure factor.
"isotropic": Impose spherical symmetry on coefficients according to G-vector magnitude.
"none": Impose no symmetry on the coefficients.

The parameters opt1 and opt2 are not necessarily guaranteed to control the behavior of QMCPACK. See QMCPACK’s documentation on k-space Jastrow.

nexus.qmcpack_input.count_jastrow_params(jastrows)[source]#

nexus.qmcpack_input.generate_energydensity(name=None, dynamic=None, static=None, coord=None, grid=None, scale=None, ion_grids=None, system=None)[source]#

nexus.qmcpack_input.generate_opt(method, repeat=1, energy=None, rw_variance=None, urw_variance=None, params=None, jastrows=None, processes=None, walkers_per_proc=None, threads=None, blocks=2000, decorr=10, min_walkers=None, timestep=0.5, nonlocalpp=False, sample_factor=1.0)[source]#

nexus.qmcpack_input.generate_opts(opt_reqs, **kwargs)[source]#

nexus.qmcpack_input.generate_opt_calculations(driver, **kwargs)[source]#

nexus.qmcpack_input.generate_vmc_calculations(driver, **kwargs)[source]#

nexus.qmcpack_input.generate_dmc_calculations(driver, **kwargs)[source]#

nexus.qmcpack_input.generate_legacy_opt_calculations(method, cost, cycles, var_cycles, var_samples, init_cycles, init_samples, init_minwalkers, loc='generate_opt_calculations', **opt_inputs)[source]#

nexus.qmcpack_input.generate_legacy_vmc_calculations(walkers, warmupsteps, blocks, steps, substeps, timestep, checkpoint, usedrift, max_seconds, spin_mass, loc='generate_vmc_calculations')[source]#

nexus.qmcpack_input.generate_legacy_dmc_calculations(warmupsteps, blocks, steps, timestep, checkpoint, vmc_samples, vmc_samplesperthread, vmc_walkers, vmc_warmupsteps, vmc_blocks, vmc_steps, vmc_substeps, vmc_timestep, vmc_usedrift, vmc_checkpoint, vmc_spin_mass, eq_dmc, eq_warmupsteps, eq_blocks, eq_steps, eq_timestep, eq_checkpoint, ntimesteps, timestep_factor, nonlocalmoves, branching_cutoff_scheme, maxage, feedback, sigmabound, max_seconds, spin_mass, loc='generate_dmc_calculations')[source]#

nexus.qmcpack_input.generate_batched_opt_calculations(method, cost, cycles, var_cycles, var_samples, init_cycles, init_samples, init_steps, init_minwalkers, init_line_search, init_sr_tau, loc='generate_opt_calculations', **opt_inputs)[source]#

nexus.qmcpack_input.generate_batched_vmc_calculations(total_walkers, walkers_per_rank, warmupsteps, blocks, steps, substeps, timestep, usedrift, checkpoint, maxcpusecs, crowds, spin_mass, loc='generate_vmc_calculations')[source]#

nexus.qmcpack_input.generate_batched_dmc_calculations(total_walkers, walkers_per_rank, warmupsteps, blocks, steps, substeps, timestep, checkpoint, vmc_warmupsteps, vmc_blocks, vmc_steps, vmc_substeps, vmc_timestep, vmc_usedrift, vmc_checkpoint, vmc_spin_mass, eq_dmc, eq_warmupsteps, eq_blocks, eq_steps, eq_timestep, eq_checkpoint, ntimesteps, timestep_factor, nonlocalmoves, branching_cutoff_scheme, crowd_serialize_walkers, crowds, reconfiguration, maxage, feedback, sigmabound, spin_mass, loc='generate_dmc_calculations')[source]#

nexus.qmcpack_input.generate_qmcpack_input(**kwargs)[source]#

nexus.qmcpack_input.read_jastrows(filepath)[source]#

nexus.qmcpack_input.generate_basic_input(**kwargs)[source]#

nexus.qmcpack_input.generate_basic_afqmc_input(**kwargs)[source]#

nexus.qmcpack_input.generate_opt_jastrow_input(id='qmc', series=0, purpose='', seed=None, bconds=None, remove_cell=False, meshfactor=1.0, precision='float', twistnum=None, twist=None, spin_polarized=False, orbitals_h5='MISSING.h5', system=None, pseudos=None, jastrows='generateJ12', corrections=None, observables=None, processes=None, walkers_per_proc=None, threads=None, decorr=10, min_walkers=None, timestep=0.5, nonlocalpp=False, sample_factor=1.0, opt_calcs=None, det_format='new')[source]#

nexus.qmcpack_input.c#: alias of onerdm

QMCPACK Input#

Jastrow Generation Parameters#

QMC Calculation Generation Parameters#

Shared Parameters#

Case qmc='vmc'#

Case qmc='vmc_test'#

Case qmc='vmc_noJ'#

Case qmc='dmc'#

Case qmc='dmc_test'#

Case qmc='dmc_noJ'#

Case qmc='opt'#

Case qmc='opt' method={'linear', 'cslinear'} minmethod={'quartic', 'rescale', 'linemin'}#

Case qmc='opt' method='linear' minmethod='oneshift'#

Case qmc='opt' method='linear' minmethod='adaptive'#

Case qmc='opt' method='linear' minmethod='sr_cg'#

Case `qmc='vmc'`#

Case `qmc='vmc_test'`#

Case `qmc='vmc_noJ'`#

Case `qmc='dmc'`#

Case `qmc='dmc_test'`#

Case `qmc='dmc_noJ'`#

Case `qmc='opt'`#

Case `qmc='opt'` `method={'linear', 'cslinear'}` `minmethod={'quartic', 'rescale', 'linemin'}`#

Case `qmc='opt'` `method='linear'` `minmethod='oneshift'`#

Case `qmc='opt'` `method='linear'` `minmethod='adaptive'`#

Case `qmc='opt'` `method='linear'` `minmethod='sr_cg'`#