QMCPACK#

nexus.qmcpack.get_path(o, path, value=None)[source]#: Retrieve a value from a nested dict-like object by slash-delimited path.

class nexus.qmcpack.GCTA(input, system, flavor)[source]#

Bases: DevBaseNexus

This class holds the functionality and data to carry out grand canonical twist averaging in Nexus. Throughout the class, the handling of k-points uses unit (crystal) coordinates, which ranges in [0, 1). Note that QMCPACK interally uses the range (-0.5, 0.5) for k-points.

Methods

`check_charge_neutrality`()	Check the net charge of the twist averaged system
`check_kmesh_size`()	Make sure that NSCF k-points and QMC twists are commensurate for GCTA
`check_kpoint_consistency`([tol])	The kpoints expected by the GCTA object and what is found in the self.eig_data.data should be consistent.
`check_magnetization_accuracy`(scf_magnet)	Check that the net magnetization is close to the reference SCF value
`copy`()
`gcta_converter_kmapping`([tol])	The k-points defined by the GCTA object and the k-points written by a converter may have different ordering.
`int_kpoint_weight`(float_value[, atol])	This function checks if the float k-point weight/norm is close to its integer value.
`prim_kpoints`()	Returns the k-points used to build the supercell in unit coordinates
`read_eshdf_data`(filename)	Read the ESHDF eigenvalues, k-point info and store the data in the GCTA instance as an attribute
`save`([filepath])
`sum_charge_twists`()	Returns the net charge of a system with multiple twists (not averaged)
`sum_spin_twists`()	Returns the net spin of a system with multiple twists (not averaged)
`traceback_dependency`(dependency, cls[, levels])	This function provides limited functionality to go back in dependency by a certain level
`unfolded_nelecs`()	Returns the number of electrons in the primitive cell
`unfolded_nkpoints`()	Returns the number of unsymmetrized k-points when a supercell is unfolded back to the primitive cell

adapted_fermi_level
check_implementation
clear
error
items
keys
load
nxs_print
pwscf_fermi
pwscf_tot_magnet
set_gcta_occupations
spin_adapted_fermi_level
update
values
warn
write_gcta_report

check_implementation(gcta_possible, dependency)[source]#

static int_kpoint_weight(float_value, atol=1e-08)[source]#: This function checks if the float k-point weight/norm is close to its integer value. If so, returns the integer value.

read_eshdf_data(filename)[source]#: Read the ESHDF eigenvalues, k-point info and store the data in the GCTA instance as an attribute

unfolded_nelecs()[source]#: Returns the number of electrons in the primitive cell

unfolded_nkpoints()[source]#: Returns the number of unsymmetrized k-points when a supercell is unfolded back to the primitive cell

prim_kpoints()[source]#: Returns the k-points used to build the supercell in unit coordinates

check_kmesh_size()[source]#: Make sure that NSCF k-points and QMC twists are commensurate for GCTA

check_kpoint_consistency(tol=1e-08)[source]#: The kpoints expected by the GCTA object and what is found in the self.eig_data.data should be consistent. The kpoints in self.eig_data.data are expected to be in unit coordinates. (Conversion: dot(kpoints, inv(kaxes))). This function checks if there is 1-to-1 mapping between the GCTA object and the converted data.

gcta_converter_kmapping(tol=1e-08)[source]#: The k-points defined by the GCTA object and the k-points written by a converter may have different ordering. We need to figure out the mapping between these two so that the k-points fold into correct twists.

static traceback_dependency(dependency, cls, levels=1)[source]#: This function provides limited functionality to go back in dependency by a certain level

static pwscf_tot_magnet(filepath)[source]#

static pwscf_fermi(filepath, scf_type)[source]#

adapted_fermi_level()[source]#

spin_adapted_fermi_level(scf_magnet)[source]#

set_gcta_occupations(fermi_level)[source]#

sum_charge_twists()[source]#: Returns the net charge of a system with multiple twists (not averaged)

sum_spin_twists()[source]#: Returns the net spin of a system with multiple twists (not averaged)

check_charge_neutrality()[source]#: Check the net charge of the twist averaged system

check_magnetization_accuracy(scf_magnet)[source]#: Check that the net magnetization is close to the reference SCF value

write_gcta_report(locdir, fermi_level, scf_magnet=None)[source]#

class nexus.qmcpack.Qmcpack(*, job: Job, identifier: str | None = None, path: PathLike = '', infile: PathLike | None = None, outfile: PathLike | None = None, errfile: PathLike | None = None, nexus_logfile: PathLike | None = None, imagefile: PathLike | None = None, input: SimulationInput | None = None, files: Collection[PathLike] | None = None, dependencies: tuple[Simulation, str] | list[tuple[Simulation, str]] | None = None, analysis_request: QmcpackAnalysisRequest | None = None, block: bool = False, block_subcascade: bool = False, app_name: str | PathLike | None = None, app_props: Collection[str] | None = None, system: PhysicalSystem | None = None, skip_submit: bool | None = None, force_write: bool = False, simlabel: str | None = None, fake_sim: bool | None = None, restartable: bool = False, force_restart: bool = False)[source]#

Bases: Simulation

Attributes:

working_directory

Methods

`acquire_dependents`(sim)
`copy`()
`eliminate`()
`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.
`save`([filepath])
`separate_inputs`(kwargs[, overlapping_kw, sim_kw])
`traverse_full_cascade`(operation, args, *kwargs)

active
analyze
analyzer_type
app_command
attempt_files
block_dependents
check_dependencies
check_result
check_sim_status
check_status
check_subcascade
clear
clear_all_sims
code_name
completed
condense_name
copy_file
create_directories
depends
downstream_simids
errfile_text
error
execute
fake
fill_produces
fill_products
get_dependencies
get_output
get_output_files
get_restart_entry
get_result
has_afqmc_input
has_generic_input
idstr
incorporate_restart_entry
incorporate_result
init_job
init_job_extra
input_type
items
keys
leave
load
load_analyzer_image
load_image
mem_usage
outfile_text
post_analyze
post_init
post_submit
pre_check_status
pre_create_directories
pre_init
pre_send_files
pre_write_inputs
progress
propagate_identifier
read_bandinfo_dat
ready
receive_jastrow
receive_pwscf_orbitals
receive_structure
receive_wavefunction
reconstruct_cascade
record_timestamp
reset_indicators
reset_wait_ids
restartable_input
save_analyzer_image
save_attempt
save_image
send_files
set_app_name
set_directories
show_input
submit
traverse_cascade
twist_average
undo_depends
update
update_process_id
values
warn
write_dependents
write_inputs
write_prep

input_type#: alias of QmcpackInput

analyzer_type#: alias of QmcpackAnalyzer

generic_identifier = 'qmcpack'#

infile_extension = '.in.xml'#

application = 'qmcpack'#

application_properties = frozenset({'mpi', 'omp', 'serial'})#

application_results = frozenset({'cuspcorr', 'jastrow', 'restart', 'wavefunction'})#

allowed_requirements = ('none', 'pwscf_orbitals', 'jastrow', 'wavefunction')#

has_afqmc_input()[source]#

post_init()[source]#

propagate_identifier()[source]#

pre_write_inputs(save_image)[source]#

static restartable_input(input)[source]#

get_restart_entry(input, group=None, twistnum=None)[source]#

incorporate_restart_entry(input, restart)[source]#

check_result(result_name, sim)[source]#

get_result(result_name, sim)[source]#

incorporate_result(result_name, result, sim)[source]#

check_sim_status()[source]#

get_output_files()[source]#

post_analyze(analyzer)[source]#

app_command()[source]#

twist_average(twistnums)[source]#

write_prep()[source]#

read_bandinfo_dat()[source]#

fill_produces()[source]#

fill_products()[source]#

receive_structure(struct)[source]#

receive_pwscf_orbitals(orb_file)[source]#

receive_jastrow(jastrow_file)[source]#

receive_wavefunction(wf_file)[source]#

nexus.qmcpack.generate_qmcpack(**kwargs)[source]#

nexus.qmcpack.generate_cusp_correction(**kwargs)[source]#