def basis_convergence(root):
# Settings
species = ['zr', 'o']
l_max_pairs = [{
'zr': 4,
'o': 3
}, {
'zr': 5,
'o': 4
}, {
'zr': 6,
'o': 5
}, {
'zr': 7,
'o': 6
}]
gw_settings = GWInput(taskname="g0w0",
nempty=2000,
ngridq=[2, 2, 2],
skipgnd=False,
n_omega=32,
freqmax=1.0)
data = process_gw_calculations(root, species, l_max_pairs, gw_settings)
# TODO API for generating basis labels needs to change
l_max_values = [
OrderedDict([('zr', 4), ('o', 3)]),
OrderedDict([('zr', 5), ('o', 4)]),
OrderedDict([('zr', 6), ('o', 5)]),
OrderedDict([('zr', 7), ('o', 6)])
]
energy_indices = ['i0', 'i1', 'i2', 'i3', 'i4', 'i5', 'i6']
energy_cutoff = [80, 100, 120, 150, 180, 200, 250]
settings = {
'rgkmax': 8,
'l_max_values': l_max_values,
'n_img_freq': 32,
'q_grid': [2, 2, 2],
'n_empty_ext': [2000] * len(l_max_values),
# Extensions, not energies
'max_energy_cutoffs': energy_indices
}
# Post-process
basis_labels = get_basis_labels(root, settings)
plot_data(l_max_pairs, data, basis_labels)
print_results(data, energy_cutoff, '(4,3)')
print_results(data, energy_cutoff, '(5,4)')
print_results(data, energy_cutoff, '(6,5)')
print_results(data, energy_cutoff, '(7,6)')
plot_65_data(data, basis_labels)
return
def basis_convergence(root):
"""
Main routine for plotting basis convergence
:param root:
:return:
"""
# Settings
species = ['zr', 'o']
l_max_pairs = [{'zr': 6, 'o': 5}, {'zr': 7, 'o': 6}]
gw_settings = GWInput(taskname="g0w0",
nempty=3000,
ngridq=[2, 2, 2],
skipgnd=False,
n_omega=32,
freqmax=1.0)
data = process_gw_calculations(root, species, l_max_pairs, gw_settings)
# TODO API for generating basis labels needs to change
l_max_values = [
OrderedDict([('zr', 6), ('o', 5)]),
OrderedDict([('zr', 7), ('o', 6)])
]
energy_indices = ['i0', 'i1', 'i2', 'i3', 'i4', 'i5']
energy_cutoffs = [80, 100, 120, 150, 180, 200]
settings = {
'rgkmax': 8,
'l_max_values': l_max_values,
'n_img_freq': 32,
'q_grid': [2, 2, 2],
'n_empty_ext': [gw_settings.nempty] * len(l_max_values),
# Extensions, not energies
'max_energy_cutoffs': energy_indices
}
# Post-process
basis_labels = get_basis_labels(root, settings)
print_results(data, energy_cutoffs, '(6,5)')
print_results(data, energy_cutoffs, '(7,6)')
# Plot just for set 9
# plot_data(l_max_pairs, data, basis_labels)
plot_65_data(data, basis_labels)
quit()
# Plot for set 8 and set 9
set8_data = get_set8_data()
plot_data_for_set8_and_set9(set8_data, data)
return
def set_up_g0w0(root_path: str, q_grid: list):
species = ['zr', 'o']
l_max = {'zr': 3, 'o': 2}
q_str = "".join(str(q) for q in q_grid)
# GW input file
gw_input_string = set_gw_input_string(A1_gs_input,
GWInput(taskname="g0w0", nempty=2000, ngridq=q_grid, skipgnd=False, n_omega=32)
)
run_settings = {'222': {'nodes': 4, 'time': [0, 24, 0, 0]},
'444': {'nodes': 10, 'time': [0, 64, 0, 0]},
'666': {'nodes': 12, 'time': [0, 100, 0, 0]}
}
# Slurm script settings
env_vars = OrderedDict([('EXE', '/users/sol/abuccheri/exciting/bin/excitingmpismp'),
('OUT', 'terminal.out')
])
module_envs = ['intel/2019']
slurm_directives = slurm.set_slurm_directives(time=run_settings[q_str]['time'],
partition='all',
exclusive=True,
nodes=run_settings[q_str]['nodes'],
ntasks_per_node=2,
cpus_per_task=18,
hint='nomultithread')
# Job directory
job_dir = root + '/' + q_str
# Write input, basis files and slurm file
print('Creating directory, with input.xml, run.sh and optimised basis:', job_dir)
copy_tree(root_path + '/groundstate', job_dir)
# Copy input.xml with GW settings
write_file(job_dir + "/input.xml", gw_input_string)
# New Slurm script
slurm_directives['job-name'] = "gw_A1_" + q_str
write_file(job_dir + '/run.sh', slurm.set_slurm_script(slurm_directives, env_vars, module_envs))
# Optimised bases
write_file(job_dir + '/Zr.xml', zr_basis)
write_file(job_dir + '/O.xml', o_basis)
def vary_nempty(root: str, basis_file_path: str, nempty_range: List[int]):
"""
Generate inputs with varying numbers of empty states
"""
# Slurm script settings
env_vars = OrderedDict([
('EXE', '/users/sol/abuccheri/exciting/bin/excitingmpismp'),
('OUT', 'terminal.out')
])
module_envs = ['intel/2019']
slurm_directives = slurm.set_slurm_directives(time=[0, 72, 0, 0],
partition='all',
exclusive=True,
nodes=4,
ntasks_per_node=1,
cpus_per_task=36,
hint='nomultithread')
for n_empty in nempty_range:
# Job directory
job_dir = os.path.join(root, str(n_empty))
# GW INPUT
gw_settings = GWInput(taskname="g0w0",
nempty=n_empty,
ngridq=[2, 2, 2],
skipgnd=False,
n_omega=32,
freqmax=1.0)
write_input_file_in_root(job_dir, A1_gs_input, gw_settings)
# Just copy the basis files and STATE.OUT
for species in ['Zr', 'O']:
species_file = species + ".xml"
shutil.copy(basis_file_path + "/" + species_file,
job_dir + "/" + species_file)
shutil.copy(basis_file_path + "/STATE.OUT", job_dir + "/STATE.OUT")
# Slurm script
slurm_directives['job-name'] = "gw_nempty_" + str(n_empty)
write_file(
job_dir + '/run.sh',
slurm.set_slurm_script(slurm_directives, env_vars, module_envs))
def gw_input(root_path: str,
ground_state_dir: str,
energy_cutoffs: List[int],
species=['zr', 'o'],
l_max={
'zr': 6,
'o': 5
}):
"""
:param str root_path: Top level path to calculations
:param ground_state_dir: Path to groundstate directory
:param List[int] energy_cutoffs: LO energy cut-offs
:param species:
:param l_max:
"""
# Run script settings
if cluster == 'Dune3':
env_vars = OrderedDict([
('EXE', '/users/sol/abuccheri/exciting/bin/excitingmpismp'),
('OUT', 'terminal.out')
])
module_envs = ['intel/2019']
slurm_directives = slurm.set_slurm_directives(time=[0, 72, 0, 0],
partition='all',
exclusive=True,
nodes=4,
ntasks_per_node=2,
cpus_per_task=18,
hint='nomultithread')
elif cluster == 'HAWK':
omp = 64
pbs_directives = set_pbs_pro_directives(time=[24, 00, 0],
queue_name='normal',
send_email='abe',
nodes=2,
mpi_ranks_per_node=1,
omp_threads_per_process=omp,
cores_per_node=128,
node_type='rome',
job_name='GW_gs')
env_vars = OrderedDict([(
'EXE',
'/zhome/academic/HLRS/pri/ipralbuc/exciting-oxygen_release/bin/exciting_mpismp'
), ('OUT', 'terminal.out')])
#module_envs = ['intel/19.1.0', 'mkl/19.1.0', 'impi/19.1.0']
module_envs = ['intel/19.1.0', 'impi/19.1.0']
mpi_options = ['omplace -nt ' + str(omp)]
else:
print('Cluster choice not recognised: ', cluster)
# GW settings
# Need some excessively large number for nempty => exciting takes upper bound
write_input_file_in_root(
root_path, A1_gs_input,
GWInput(taskname="g0w0",
nempty=3000,
ngridq=[2, 2, 2],
skipgnd=False,
n_omega=32,
freqmax=1.0))
# Default basis settings
default_linear_energies = parse_lo_linear_energies(ground_state_dir)
default_los = {
'zr': DefaultLOs(default_linear_energies['zr'], energy_tol=0.8),
'o': DefaultLOs(default_linear_energies['o'], energy_tol=0.8)
}
# Default basis strings with .format tags
default_basis_string = {
'zr': parse_basis_as_string(os.path.join(ground_state_dir, "Zr.xml")),
'o': parse_basis_as_string(os.path.join(ground_state_dir, "O.xml"))
}
# LO energies
lorecommendations = parse_lorecommendations(
root_path + '/../../lorecommendations.dat', species)
n_energies_per_channel = 3
energy_cutoffs = restructure_energy_cutoffs(n_energies_per_channel,
energy_cutoffs)
species_basis_string = "_".join(s.capitalize() + str(l_max[s])
for s in species)
for ie, energy_cutoff in enumerate(energy_cutoffs):
# Copy ground state directory to GW directory
job_dir = root_path + '/max_energy_' + str(ie)
print(
'Creating directory, with input.xml, run.sh and optimised basis:',
job_dir)
copy_tree(ground_state_dir, job_dir)
# Copy input.xml with GW settings
shutil.copy(root_path + "/input.xml", job_dir + "/input.xml")
# New run script
if cluster == 'Dune3':
slurm_directives[
'job-name'] = "gw_A1_lmax_" + species_basis_string + str(ie)
write_file(
job_dir + '/run.sh',
slurm.set_slurm_script(slurm_directives, env_vars,
module_envs))
else:
pbs_directives['N'] = "gw_A1_lmax_" + species_basis_string + str(
ie)
write_file(
job_dir + '/run.sh',
set_pbs_pro(pbs_directives, env_vars, module_envs,
mpi_options))
# Write optimised basis
write_optimised_lo_bases(species, l_max, energy_cutoff,
lorecommendations, default_basis_string,
default_los, job_dir)
# Remove problem LO from basis
cut_lo_function(job_dir + '/Zr.xml')
def set_up_g0w0(root_path: str):
# Material
species = ['zr', 'o']
l_max = {'zr': 4, 'o': 3}
# GW root and exciting input file
gw_root = write_input_file_with_gw_settings(
root_path, A1_gs_input,
GWInput(taskname="g0w0",
nempty=1000,
ngridq=[2, 2, 2],
skipgnd=False,
n_omega=32))
# Default basis settings
default_linear_energies = parse_lo_linear_energies(root_path +
"/groundstate")
default_los = {
'zr': DefaultLOs(default_linear_energies['zr'], energy_tol=0.8),
'o': DefaultLOs(default_linear_energies['o'], energy_tol=0.8)
}
# Default basis strings with .format tags
default_basis_string = {
'zr': parse_basis_as_string(root_path + "/groundstate/Zr.xml"),
'o': parse_basis_as_string(root_path + "/groundstate/O.xml")
}
# LO recommendation energies
lorecommendations = parse_lorecommendations(
root_path + '/lorecommendations.dat', species)
# Optimised LO energy cutoffs
energy_cutoffs = {
'zr': {
0: [60, 80, 100, 120, 140, 160, 180, 200],
1: [60, 80, 100, 120, 140, 160, 180, 200],
2: [60, 80, 100, 120, 140, 160, 180, 200],
3: [60, 80, 100, 120, 140, 160, 180, 200],
4: [60, 80, 100, 120, 140, 160, 180, 200]
},
'o': {
0: [60, 80, 100, 120, 140, 160, 180, 200],
1: [60, 80, 100, 120, 140, 160, 180, 200],
2: [60, 80, 100, 120, 140, 160, 180, 200],
3: [60, 80, 100, 120, 140, 160, 180, 200]
}
}
# Slurm script settings
env_vars = OrderedDict([
('EXE', '/users/sol/abuccheri/exciting/bin/excitingmpismp'),
('OUT', 'terminal.out')
])
module_envs = ['intel/2019']
slurm_directives = slurm.set_slurm_directives(time=[0, 6, 0, 0],
partition='all',
exclusive=True,
nodes=1,
ntasks_per_node=2,
cpus_per_task=18,
hint='nomultithread')
species_basis_string = ''
for s in species:
species_basis_string += s.capitalize() + str(l_max[s]) + '_'
for energy_cutoff in restructure_energy_cutoffs(energy_cutoffs):
# Copy groundstate directory to GW directory
max_energy_per_species = [
max(energy_per_l_channel.values())
for energy_per_l_channel in energy_cutoff.values()
]
job_dir = gw_root + '/max_energy_' + str(
int(max(max_energy_per_species)))
print(
'Creating directory, with input.xml, run.sh and optimised basis:',
job_dir)
copy_tree(root_path + '/groundstate', job_dir)
# Copy input.xml with GW settings
shutil.copy(gw_root + "/input.xml", job_dir + "/input.xml")
# New Slurm script
slurm_directives[
'job-name'] = "gw_A1_lmax_" + species_basis_string + str(
int(max(max_energy_per_species))) + 'loEcutoff'
write_file(
job_dir + '/run.sh',
slurm.set_slurm_script(slurm_directives, env_vars, module_envs))
# Write optimised basis
write_optimised_lo_basis('zr', l_max['zr'], energy_cutoff['zr'],
lorecommendations['zr'],
default_basis_string['zr'], default_los['zr'],
job_dir)
write_optimised_lo_basis('o', l_max['o'], energy_cutoff['o'],
lorecommendations['o'],
default_basis_string['o'], default_los['o'],
job_dir)
return
def set_up_g0w0(root_path: str, energy_cutoffs: dict):
# Material
species = ['zr', 'o']
l_max = {'zr': 3, 'o': 2}
gw_root = write_input_file_with_gw_settings(
root_path, A1_gs_input,
GWInput(taskname="g0w0",
nempty=2000,
ngridq=[2, 2, 2],
skipgnd=False,
n_omega=32))
# Default basis settings
# NOTE in this case ground state is one level up
default_linear_energies = parse_lo_linear_energies(root_path +
"/../groundstate")
default_los = {
'zr': DefaultLOs(default_linear_energies['zr'], energy_tol=1.5),
'o': DefaultLOs(default_linear_energies['o'], energy_tol=1.5)
}
# Default basis strings with .format tags
default_basis_string = {
'zr': parse_basis_as_string(root_path + "/../groundstate/Zr.xml"),
'o': parse_basis_as_string(root_path + "/../groundstate/O.xml")
}
# LO recommendation energies
lorecommendations = parse_lorecommendations(
root_path + '/lorecommendations.dat', species)
# Slurm script settings
env_vars = OrderedDict([
('EXE', '/users/sol/abuccheri/exciting/bin/excitingmpismp'),
('OUT', 'terminal.out')
])
module_envs = ['intel/2019']
slurm_directives = slurm.set_slurm_directives(time=[0, 24, 0, 0],
partition='all',
exclusive=True,
nodes=4,
ntasks_per_node=2,
cpus_per_task=18,
hint='nomultithread')
species_basis_string = "".join(s.capitalize() + str(l_max[s]) + '_'
for s in species)
# TODO Would be better to label with extra LOs added
for ie, energy_cutoff in enumerate(
restructure_energy_cutoffs(len(energy_cutoffs['zr'][0]),
energy_cutoffs)):
# Copy ground state directory to GW directory
# Use an index not max energy, as the max energy does not change in 3/4 runs
job_dir = gw_root + '/max_energy_i' + str(ie)
print(
'Creating directory, with input.xml, run.sh and optimised basis:',
job_dir)
copy_tree(root_path + '/../groundstate', job_dir)
# Copy input.xml with GW settings
shutil.copy(gw_root + "/input.xml", job_dir + "/input.xml")
# New Slurm script
slurm_directives[
'job-name'] = "gw_A1_lmax_" + species_basis_string + str(
ie) + 'loEcutoff'
write_file(
job_dir + '/run.sh',
slurm.set_slurm_script(slurm_directives, env_vars, module_envs))
# Write optimised basis
write_optimised_lo_basis('zr', l_max['zr'], energy_cutoff['zr'],
lorecommendations['zr'],
default_basis_string['zr'], default_los['zr'],
job_dir)
write_optimised_lo_basis('o', l_max['o'], energy_cutoff['o'],
lorecommendations['o'],
default_basis_string['o'], default_los['o'],
job_dir)
return
def set_up_g0w0(root_path: str):
# Material
species = ['zr', 'o']
l_max = {'zr': 4, 'o': 3}
# GW root and exciting input file
# nempty needs to be > 1000 to account for total number of empty states
# as a consequence of these large LO basis sets.
# Note, i0 and i1 were ok
gw_root = write_input_file_with_gw_settings(
root_path, A1_gs_input,
GWInput(taskname="g0w0",
nempty=2000,
ngridq=[2, 2, 2],
skipgnd=False,
n_omega=32))
# Default basis settings
default_linear_energies = parse_lo_linear_energies(root_path +
"/groundstate")
default_los = {
'zr': DefaultLOs(default_linear_energies['zr'], energy_tol=1.5),
'o': DefaultLOs(default_linear_energies['o'], energy_tol=1.5)
}
# Default basis strings with .format tags
default_basis_string = {
'zr': parse_basis_as_string(root_path + "/groundstate/Zr.xml"),
'o': parse_basis_as_string(root_path + "/groundstate/O.xml")
}
# LO recommendation energies
lorecommendations = parse_lorecommendations(
root_path + '/lorecommendations.dat', species)
# Optimised LO energy cutoffs.zr l=2 channel requires way more LOs to converge.
# HOWEVER, with a reduced MT radius, the max cut-off should be less than last time
# Increased rgkmax to 8
energy_cutoffs = {
'zr': {
0: [75, 100, 120, 120, 120, 120, 120],
1: [75, 100, 120, 120, 120, 120, 120],
2: [75, 100, 100, 150, 200, 250, 300],
3: [75, 100, 120, 120, 120, 120, 120],
4: [75, 100, 120, 120, 120, 120, 120]
},
'o': {
0: [75, 100, 120, 120, 120, 120, 120],
1: [75, 100, 120, 120, 120, 120, 120],
2: [75, 100, 120, 120, 120, 120, 120],
3: [75, 100, 120, 120, 120, 120, 120]
}
}
n_energies_per_channel = len(energy_cutoffs['zr'][0])
# Slurm script settings
env_vars = OrderedDict([
('EXE', '/users/sol/abuccheri/exciting/bin/excitingmpismp'),
('OUT', 'terminal.out')
])
module_envs = ['intel/2019']
slurm_directives = slurm.set_slurm_directives(time=[0, 24, 0, 0],
partition='all',
exclusive=True,
nodes=4,
ntasks_per_node=2,
cpus_per_task=18,
hint='nomultithread')
species_basis_string = ''
for s in species:
species_basis_string += s.capitalize() + str(l_max[s]) + '_'
print('here')
for ie, energy_cutoff in enumerate(
restructure_energy_cutoffs(n_energies_per_channel,
energy_cutoffs)):
# Copy groundstate directory to GW directory
# Use an index not max energy, as the max energy does not change in 3/4 runs
job_dir = gw_root + '/max_energy_i' + str(ie)
print(
'Creating directory, with input.xml, run.sh and optimised basis:',
job_dir)
print(root_path)
copy_tree(root_path + '/groundstate', job_dir)
# Copy input.xml with GW settings
shutil.copy(gw_root + "/input.xml", job_dir + "/input.xml")
# New Slurm script
slurm_directives[
'job-name'] = "gw_A1_lmax_" + species_basis_string + str(
ie) + 'loEcutoff'
write_file(
job_dir + '/run.sh',
slurm.set_slurm_script(slurm_directives, env_vars, module_envs))
# Write optimised basis
write_optimised_lo_basis('zr', l_max['zr'], energy_cutoff['zr'],
lorecommendations['zr'],
default_basis_string['zr'], default_los['zr'],
job_dir)
write_optimised_lo_basis('o', l_max['o'], energy_cutoff['o'],
lorecommendations['o'],
default_basis_string['o'], default_los['o'],
job_dir)
return
def input_for_lmax_pair(root_path: str, species: list, l_max: dict):
"""
Given an l_max pair, create G0W0 inputs for a specifid range of LO cut-offs per channel,
as defined in set8/basis.py
:param str root_path: Top level path to calculations
:param List[str] species: List of species
:param dict l_max: l_max associated with each species
:return:
"""
# Slurm script settings
env_vars = OrderedDict([('EXE', '/users/sol/abuccheri/exciting/bin/excitingmpismp'),
('OUT', 'terminal.out')
])
module_envs = ['intel/2019']
slurm_directives = slurm.set_slurm_directives(time=[0, 72, 0, 0],
partition='all',
exclusive=True,
nodes=4,
ntasks_per_node=2,
cpus_per_task=18,
hint='nomultithread')
# Need some excessively large number for nempty => exciting takes upper bound
gw_root = write_input_file(root_path,
A1_gs_input,
GWInput(taskname="g0w0",
nempty=2000,
ngridq=[2, 2, 2],
skipgnd=False,
n_omega=32,
freqmax=1.0)
)
# Default basis settings
default_linear_energies = parse_lo_linear_energies(root_path + "/groundstate")
default_los = {'zr': DefaultLOs(default_linear_energies['zr'], energy_tol=0.8),
'o': DefaultLOs(default_linear_energies['o'], energy_tol=0.8)}
# Default basis strings with .format tags
default_basis_string = {'zr': parse_basis_as_string(root_path + "/groundstate/Zr.xml"),
'o': parse_basis_as_string(root_path + "/groundstate/O.xml")}
# LO energies
lorecommendations = parse_lorecommendations(root_path + '/lorecommendations.dat', species)
energy_cutoffs = set_lo_channel_cutoffs(l_max)
species_basis_string = "_".join(s.capitalize() + str(l_max[s]) for s in species)
# for ie, energy_cutoff in enumerate(energy_cutoffs):
# Initial set 8
# for ie in range(0, 4):
# Set 8 part 2
for ie in range(4, 7):
energy_cutoff = energy_cutoffs[ie]
# Copy ground state directory to GW directory
job_dir = gw_root + '/max_energy_i' + str(ie)
print('Creating directory, with input.xml, run.sh and optimised basis:', job_dir)
print(root_path)
copy_tree(root_path + '/groundstate', job_dir)
# Copy input.xml with GW settings
shutil.copy(gw_root + "/input.xml", job_dir + "/input.xml")
# New Slurm script
slurm_directives['job-name'] = "gw_A1_lmax_" + species_basis_string + str(ie)
write_file(job_dir + '/run.sh', slurm.set_slurm_script(slurm_directives, env_vars, module_envs))
# Write optimised basis
write_optimised_lo_bases(species, l_max, energy_cutoff, lorecommendations,
default_basis_string, default_los, job_dir)
def set_up_g0w0(root_path: str):
# Material
species = ['zr', 'o']
l_max = {'zr': 3, 'o': 2}
# GW root and exciting input file
gw_root = write_input_file_with_gw_settings(root_path,
A1_gs_input,
GWInput(taskname="g0w0", nempty=2000, ngridq=[2, 2, 2], skipgnd=False, n_omega=32)
)
# Default basis settings
default_linear_energies = parse_lo_linear_energies(root_path + "/groundstate")
default_los = {'zr': DefaultLOs(default_linear_energies['zr'], energy_tol=1.5),
'o': DefaultLOs(default_linear_energies['o'], energy_tol=1.5)}
# Default basis strings with .format tags
default_basis_string = {'zr': parse_basis_as_string(root_path + "/groundstate/Zr.xml"),
'o': parse_basis_as_string(root_path + "/groundstate/O.xml")}
# LO recommendation energies
lorecommendations = parse_lorecommendations(root_path + '/lorecommendations.dat', species)
# Optimised LO energy cutoffs.zr l=2 channel requires way more LOs to converge.
# HOWEVER, with a reduced MT radius, the max cut-off should be less than last time
# Increased rgkmax to 8
# Directory index: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18
energy_cutoffs = {'zr': {0: [75, 100, 100, 100, 100, 150, 160, 180, 200, 180, 180, 180, 180, 180, 180, 180, 180, 180, 180],
1: [75, 100, 100, 100, 100, 150, 160, 180, 200, 180, 180, 180, 200, 250, 300, 350, 400, 460, 520],
2: [75, 100, 120, 150, 200, 200, 200, 200, 200, 200, 200, 200, 200, 200, 200, 200, 200, 200, 200],
3: [75, 100, 100, 100, 100, 150, 160, 180, 200, 180, 180, 180, 180, 180, 180, 180, 180, 180, 180]},
'o': {0: [75, 100, 100, 100, 100, 100, 100, 100, 100, 120, 140, 160, 140, 140, 140, 140, 140, 140, 140],
1: [75, 100, 100, 100, 100, 100, 100, 100, 100, 120, 140, 160, 140, 140, 140, 140, 140, 140, 140],
2: [75, 100, 100, 100, 100, 100, 100, 100, 100, 120, 140, 160, 140, 140, 140, 140, 140, 140, 140]}
}
# 12 - 15 really are trying to converge the l=1 channel of Zr, adding one LO at a time (see LO recommendations)
# Then should add one LO into every l=0,2,3 of Zr and check how much it changes.
# Slurm script settings
env_vars = OrderedDict([('EXE', '/users/sol/abuccheri/exciting/bin/excitingmpismp'),
('OUT', 'terminal.out')
])
module_envs = ['intel/2019']
slurm_directives = slurm.set_slurm_directives(time=[0, 24, 0, 0],
partition='all',
exclusive=True,
nodes=4,
ntasks_per_node=2,
cpus_per_task=18,
hint='nomultithread')
species_basis_string = "".join(s.capitalize() + str(l_max[s]) + '_' for s in species)
for ie, energy_cutoff in enumerate(restructure_energy_cutoffs(len(energy_cutoffs['zr'][0]), energy_cutoffs)):
# Copy ground state directory to GW directory
# Use an index not max energy, as the max energy does not change in 3/4 runs
job_dir = gw_root + '/max_energy_i' + str(ie)
print('Creating directory, with input.xml, run.sh and optimised basis:', job_dir)
copy_tree(root_path + '/groundstate', job_dir)
# Copy input.xml with GW settings
shutil.copy(gw_root + "/input.xml", job_dir + "/input.xml")
# New Slurm script
slurm_directives['job-name'] = "gw_A1_lmax_" + species_basis_string + str(ie) + 'loEcutoff'
write_file(job_dir + '/run.sh', slurm.set_slurm_script(slurm_directives, env_vars, module_envs))
# Write optimised basis
write_optimised_lo_basis('zr', l_max['zr'], energy_cutoff['zr'], lorecommendations['zr'],
default_basis_string['zr'], default_los['zr'], job_dir)
write_optimised_lo_basis('o', l_max['o'], energy_cutoff['o'], lorecommendations['o'],
default_basis_string['o'], default_los['o'], job_dir)
return
def set_up_g0w0(root_path: str):
# Material
species = ['zr', 'o']
l_max = {'zr': 4, 'o': 3}
# GW root and exciting input file
# nempty set to some EXCESSIVELY large value, such that exciting takes all states.
gw_root = write_input_file_with_gw_settings(
root_path, A1_gs_input,
GWInput(taskname="g0w0",
nempty=2000,
ngridq=[2, 2, 2],
skipgnd=False,
n_omega=32))
# Default basis settings
default_linear_energies = parse_lo_linear_energies(root_path +
"/groundstate")
default_los = {
'zr': DefaultLOs(default_linear_energies['zr'], energy_tol=0.8),
'o': DefaultLOs(default_linear_energies['o'], energy_tol=0.8)
}
# Default basis strings with .format tags
default_basis_string = {
'zr': parse_basis_as_string(root_path + "/groundstate/Zr.xml"),
'o': parse_basis_as_string(root_path + "/groundstate/O.xml")
}
# LO recommendation energies
lorecommendations = parse_lorecommendations(
root_path + '/lorecommendations.dat', species)
# Optimised LO energy cutoffs. For first three calculations, keep Zr l=2 fixed and increase all other channels ALOT.
# See what effect that has. Then increase zr l=2 more to check that it is also converged.
# Final calculation. Keep all channels the same as the run, but increase lmax=2 to check it's converged
n_energies_per_channel = 8
# i0 i1 i2 i3 i4 i5 i6 i7 Struggling to run i3, but i1 looks converged, hence why I've added i4
energy_cutoffs = {
'zr': {
0: [150, 200, 250, 250, 200, 120, 120, 120],
1: [150, 200, 250, 250, 200, 120, 120, 120],
2: [300, 300, 300, 350, 350, 350, 400, 450],
3: [150, 200, 250, 250, 200, 120, 120, 120],
4: [150, 200, 250, 250, 200, 120, 120, 120]
},
'o': {
0: [150, 200, 250, 250, 200, 120, 120, 120],
1: [150, 200, 250, 250, 200, 120, 120, 120],
2: [150, 200, 250, 250, 200, 120, 120, 120],
3: [150, 200, 250, 250, 200, 120, 120, 120]
}
}
# Note, i6 misses a function at 401 Ha and whilst i7 runs, it returns a metallic solution
# Re-running i7 with
# Slurm script settings
env_vars = OrderedDict([
('EXE', '/users/sol/abuccheri/exciting/bin/excitingmpismp'),
('OUT', 'terminal.out')
])
module_envs = ['intel/2019']
slurm_directives = slurm.set_slurm_directives(time=[0, 24, 0, 0],
partition='all',
exclusive=True,
nodes=4,
ntasks_per_node=2,
cpus_per_task=18,
hint='nomultithread')
species_basis_string = ''
for s in species:
species_basis_string += s.capitalize() + str(l_max[s]) + '_'
print('here')
for ie, energy_cutoff in enumerate(
restructure_energy_cutoffs(n_energies_per_channel,
energy_cutoffs)):
# Copy groundstate directory to GW directory
# Use an index not max energy, as the max energy does not change in 3/4 runs
job_dir = gw_root + '/max_energy_i' + str(ie)
print(
'Creating directory, with input.xml, run.sh and optimised basis:',
job_dir)
print(root_path)
copy_tree(root_path + '/groundstate', job_dir)
# Copy input.xml with GW settings
shutil.copy(gw_root + "/input.xml", job_dir + "/input.xml")
# New Slurm script
slurm_directives[
'job-name'] = "gw_A1_lmax_" + species_basis_string + str(
ie) + 'loEcutoff'
write_file(
job_dir + '/run.sh',
slurm.set_slurm_script(slurm_directives, env_vars, module_envs))
# Write optimised basis
write_optimised_lo_basis('zr', l_max['zr'], energy_cutoff['zr'],
lorecommendations['zr'],
default_basis_string['zr'], default_los['zr'],
job_dir)
write_optimised_lo_basis('o', l_max['o'], energy_cutoff['o'],
lorecommendations['o'],
default_basis_string['o'], default_los['o'],
job_dir)
return
def input_for_lmax_pair(root_path: str, species: list, l_max: dict):
"""
Given an l_max pair, create G0W0 inputs for a specifid range of LO cut-offs per channel,
as defined in set8/basis.py
:param str root_path: Top level path to calculations
:param List[str] species: List of species
:param dict l_max: l_max associated with each species
:return:
"""
# Notes:
# Ignore queue name and have HAWK assign the correct one.
# omplace caused issues on test queue, so ignore it for now.
omp = 16
directives = set_pbs_pro_directives(time=[24, 00, 0],
nodes=1,
mpi_ranks_per_node=8,
omp_threads_per_process=omp,
cores_per_node=128,
node_type='rome',
job_name='GW_gs')
env_vars = OrderedDict([(
'EXE',
'/zhome/academic/HLRS/pri/ipralbuc/exciting-oxygen_release/bin/exciting_mpismp'
), ('OUT', 'terminal.out')])
module_envs = ['intel/19.1.0', 'mkl/19.1.0', 'impi/19.1.0']
# mpi_options = ['omplace -nt ' + str(omp)]
mpi_options = []
# Need some excessively large number for nempty => exciting takes upper bound
gw_root = write_input_file(
root_path, A1_gs_input,
GWInput(taskname="g0w0",
nempty=2000,
ngridq=[2, 2, 2],
skipgnd=False,
n_omega=32,
freqmax=1.0))
# Default basis settings
default_linear_energies = parse_lo_linear_energies(root_path +
"/groundstate")
default_los = {
'zr': DefaultLOs(default_linear_energies['zr'], energy_tol=0.8),
'o': DefaultLOs(default_linear_energies['o'], energy_tol=0.8)
}
# Default basis strings with .format tags
default_basis_string = {
'zr': parse_basis_as_string(root_path + "/groundstate/Zr.xml"),
'o': parse_basis_as_string(root_path + "/groundstate/O.xml")
}
# LO energies
lorecommendations = parse_lorecommendations(
root_path + '/lorecommendations.dat', species)
energy_cutoffs = set_lo_channel_cutoffs(l_max)
species_basis_string = "_".join(s.capitalize() + str(l_max[s])
for s in species)
for ie in range(4, 6):
energy_cutoff = energy_cutoffs[ie]
# Copy ground state directory to GW directory
job_dir = gw_root + '/max_energy_i' + str(ie)
print(
'Creating directory, with input.xml, run.sh and optimised basis:',
job_dir)
print(root_path)
copy_tree(root_path + '/groundstate', job_dir)
# Copy input.xml with GW settings
shutil.copy(gw_root + "/input.xml", job_dir + "/input.xml")
# New Slurm script
directives['N'] = "gw_A1_lmax_" + species_basis_string + str(ie)
write_file(job_dir + '/run.sh',
set_pbs_pro(directives, env_vars, module_envs, mpi_options))
# Write optimised basis
write_optimised_lo_bases(species, l_max, energy_cutoff,
lorecommendations, default_basis_string,
default_los, job_dir)