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 write_input_file_with_gw_settings(root_path:str, gs_input:str, gw_input:GWInput) -> str:
"""
Generate GW path, create a GW input file and write it
:param root_path:
:param gs_input:
:param gw_input:
:return:
"""
q_str = ''
for q in gw_input.ngridq:
q_str += str(q)
gw_root = root_path + "/gw_q" + q_str + "_omeg" + str(gw_input.nomeg) + "_nempty"+str(gw_input.nempty)
Path(gw_root).mkdir(parents=True, exist_ok=True)
gw_input_string = set_gw_input_string(A1_gs_input, gw_input)
write_file(gw_root + "/input.xml", gw_input_string)
return gw_root
def write_input_file_with_gw_settings(root_path: str, gs_input: str,
gw_input: GWInput) -> str:
"""
Generate GW path, create a GW input file and write it
:param str root_path: Path to the calculation directory
:param str gs_input: ground state input, used as the base for the GW input
:param GWInput gw_input: GW calculation input settings
:param str gw_template: GW input options template
:return: str gw_root: Directory for GW calculations
"""
q_str = ''.join(str(q) for q in gw_input.ngridq)
gw_root = root_path + "/gw_q" + q_str + "_omeg" + str(
gw_input.nomeg) + "_nempty" + str(gw_input.nempty)
Path(gw_root).mkdir(parents=True, exist_ok=True)
gw_input_string = set_gw_input_string(gs_input, gw_input,
gw_string_template)
write_file(gw_root + "/input.xml", gw_input_string)
return gw_root