QMCPACK

class nexus.qmcpack.GCTA(input, system, flavor)

Bases: DevBase

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

append(value)
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
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()
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.
keys()
list(*keys)
open_log(filepath)
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([fpath])
sorted_keys()
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
warn(msg[, indent])	Warning from inside a Nexus class.

adapted_fermi_level
add
add_optional
check_implementation
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
pwscf_fermi
pwscf_tot_magnet
random_key
select_random
serial
set
set_gcta_occupations
set_optional
set_path
shallow_copy
spin_adapted_fermi_level
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write
write_gcta_report

check_implementation(gcta_possible, dependency)

static int_kpoint_weight(float_value, atol=1e-08)

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)

Read the ESHDF eigenvalues, k-point info and store the data in the GCTA instance as an attribute

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

prim_kpoints()

Returns the k-points used to build the supercell in unit coordinates

check_kmesh_size()

Make sure that NSCF k-points and QMC twists are commensurate for GCTA

check_kpoint_consistency(tol=1e-08)

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)

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)

This function provides limited functionality to go back in dependency by a certain level

static pwscf_tot_magnet(filepath)

static pwscf_fermi(filepath, scf_type)

adapted_fermi_level()

spin_adapted_fermi_level(scf_magnet)

set_gcta_occupations(fermi_level)

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)

check_charge_neutrality()

Check the net charge of the twist averaged system

check_magnetization_accuracy(scf_magnet)

Check that the net magnetization is close to the reference SCF value

write_gcta_report(locdir, fermi_level, scf_magnet=None)

class nexus.qmcpack.Qmcpack(**kwargs)

Bases: Simulation

Attributes:

working_directory

Methods

acquire_dependents(sim)
append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
eliminate()
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])
separate_inputs(kwargs[, overlapping_kw, ...])
sorted_keys()
traverse_full_cascade(operation, *args, **kwargs)
warn(msg[, indent])	Warning from inside a Nexus class.

active
add
add_optional
analyze
analyzer_type
app_command
attempt_files
block_dependents
check_dependencies
check_required
check_result
check_sim_status
check_status
check_subcascade
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
clear_all_sims
close_log
code_name
completed
condense_name
copy
copy_file
copy_from
copy_to
create_directories
data_repr
delete
delete_optional
delete_required
depends
dict
dlog
downstream_simids
errfile_text
execute
extract
extract_optional
fake
fill_produces
fill_products
get
get_dependencies
get_optional
get_output
get_output_files
get_path
get_required
get_result
has_afqmc_input
has_generic_input
idstr
incorporate_result
init_job
init_job_extra
input_type
inverse
items
last
leave
list_optional
load
load_analyzer_image
load_image
mem_usage
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
outfile_text
path_exists
post_analyze
post_init
post_submit
pre_check_status
pre_create_directories
pre_init
pre_send_files
pre_write_inputs
progress
propagate_identifier
random_key
read_bandinfo_dat
ready
receive_jastrow
receive_pwscf_orbitals
receive_structure
receive_wavefunction
reconstruct_cascade
reset_indicators
reset_wait_ids
save_analyzer_image
save_attempt
save_image
select_random
send_files
serial
set
set_app_name
set_directories
set_files
set_optional
set_path
shallow_copy
show_input
submit
tlog
to_dict
to_obj
transfer_from
transfer_to
traverse_cascade
tree
tuple
twist_average
undo_depends
update_process_id
values
write
write_dependents
write_end_splash
write_inputs
write_prep
write_splash

input_type

alias of QmcpackInput

analyzer_type

alias of QmcpackAnalyzer

generic_identifier = 'qmcpack'

infile_extension = '.in.xml'

application = 'qmcpack'

application_properties = {'mpi', 'omp', 'serial'}

application_results = {'cuspcorr', 'jastrow', 'wavefunction'}

allowed_requirements = ['none', 'pwscf_orbitals', 'jastrow', 'wavefunction']

has_afqmc_input()

post_init()

propagate_identifier()

pre_write_inputs(save_image)

check_result(result_name, sim)

get_result(result_name, sim)

incorporate_result(result_name, result, sim)

check_sim_status()

get_output_files()

post_analyze(analyzer)

app_command()

twist_average(twistnums)

write_prep()

read_bandinfo_dat()

fill_produces()

fill_products()

receive_structure(struct)

receive_pwscf_orbitals(orb_file)

receive_jastrow(jastrow_file)

receive_wavefunction(wf_file)

nexus.qmcpack.generate_qmcpack(**kwargs)

nexus.qmcpack.generate_cusp_correction(**kwargs)