def doit(cfgpath, range, count):
cfg = QcfpConfig.from_yaml_file(str(cfgpath))
vcfg = VoltageConfig()
vcfg.range = range
vcfg.count = count
vcfg.stark_field_magnitudes = np.linspace(vcfg.range[0], vcfg.range[1],
vcfg.count).tolist()
with open('voltagecfg.yaml', 'w') as f:
vcfg.to_yaml(stream=f)
path = str(pathlib.Path(cfgpath).with_suffix(''))
for i, m in enumerate(vcfg.stark_field_magnitudes):
p = path + '-{:03d}.yaml'.format(i)
with open(p, 'w') as f:
vec = np.array(cfg.stark_field_vector)
vec /= np.linalg.norm(vec)
cfg.stark_field_vector = (m * vec).tolist()
cfg.to_yaml(stream=f)
def doit(cfgpath, index, range, count):
cfg = QcfpConfig.from_yaml_file(str(cfgpath))
if cfg.nsites < index:
raise ValueError('index too large for system hamiltonian size')
scfg = SitePositionConfig()
scfg.range = range
scfg.count = count
site_energy = cfg.system_hamiltonian[index][index]
scfg.site_energies = (site_energy + np.linspace(scfg.range[0], scfg.range[1], scfg.count)).tolist()
with open('site_energy_config.yaml', 'w') as f:
scfg.to_yaml(stream=f)
path = str(pathlib.Path(cfgpath).with_suffix(''))
for i, m in enumerate(scfg.site_energies):
p = path + '-{:03d}.yaml'.format(i)
with open(p, 'w') as f:
cfg.system_hamiltonian[i][i] = m
cfg.to_yaml(stream=f)
from pyqcfp.runqcfp import QcfpConfig
import pathlib
import sys
path = pathlib.Path(sys.argv[1])
cfg = QcfpConfig.from_yaml_file(str(path))
cfg.simulation_type = 'absorption'
cfg.simulation_code = 'excitons-abs'
linearpath = str(path.with_suffix('').name + '-linear.yaml')
with open(linearpath, 'w') as f:
cfg.to_yaml(stream=f)
from pyqcfp.runqcfp import QcfpConfig
cfg = QcfpConfig.from_yaml_file('template-cfg.yaml')
cfg.simulation_type = 'absorption'
cfg.simulation_code = 'excitons-abs'
with open('template-cfg.yaml', 'w') as f:
cfg.to_yaml(stream=f)