"""Documentation about the MOMAP module."""
[docs]def do_transport_prepare(int):
"""是否生成预备文件, 1表示开启，0表示关闭
Args:
1 (Default): 0
Example:
>>> &transport
>>> do_transport_prepare = 1
"""
[docs]def do_transport_submit_HL_job(int):
"""是否开启计算转移积分, 1表示开启，0表示关闭
Args:
1 (Default): 0
Example:
>>> &transport
>>> do_transport_submit_HL_job = 1
"""
[docs]def do_transport_get_transferintegral(int):
"""计算计算转移积分, 1表示开启，0表示关闭
Args:
1 (Default): 0
Example:
>>> &transport
>>> do_transport_get_transferintegral = 1
"""
[docs]def do_transport_submit_RE_job(int):
"""计算重整能, 1表示开启，0表示关闭
Args:
1 (Default): 0
Example:
>>> &transport
>>> do_transport_submit_RE_job = 1
"""
[docs]def do_transport_get_re_evc(int):
"""使用 evc 程序分析重整能, 1表示开启，0表示关闭
Args:
1 (Default): 0
Example:
>>> &transport
>>> do_transport_get_re_evc = 1
"""
[docs]def do_transport_run_MC(int):
"""Monte_Carlo 模拟, 1表示开启，0表示关闭
Args:
1 (Default): 0
Example:
>>> &transport
>>> do_transport_run_MC = 1
"""
[docs]def do_transport_get_mob_MC(int):
"""计算迁移率, 1表示开启，0表示关闭
Args:
1 (Default): 0
Example:
>>> &transport
>>> do_transport_get_mob_MC = 1
"""
[docs]def do_transport_run_MC_temp(int):
"""不同温度下的Monte_Carlo 模拟, 1表示开启，0表示关闭
Args:
0 (Default): 1
Example:
>>> &transport
>>> do_transport_run_MC_temp = 0
"""
[docs]def do_transport_get_mob_MC_temp(int):
"""计算不同温度下的迁移率, 1表示开启，0表示关闭
Args:
0 (Default): 1
Example:
>>> &transport
>>> do_transport_get_mob_MC_temp = 0
"""
[docs]def do_transport_run_ME(int):
"""ME 方法模拟, 1表示开启，0表示关闭
Args:
1 (Default): 0
Example:
>>> &transport
>>> do_transport_run_ME = 0
"""
[docs]def do_transport_get_mob_ME(int):
"""计算迁移率, 1表示开启，0表示关闭
Args:
0 (Default): 1
Example:
>>> &transport
>>> do_transport_get_mob_ME = 0
"""
[docs]def do_transport_run_ME_temp(int):
"""不同温度下的 ME 模拟, 1表示开启，0表示关闭
Args:
0 (Default): 1
Example:
>>> &transport
>>> do_transport_run_ME_temp = 0
"""
[docs]def do_transport_get_mob_ME_temp(int):
"""计算不同温度下的迁移率, 1表示开启，0表示关闭
Args:
0 (Default): 1
Example:
>>> &transport
>>> do_transport_get_mob_ME_temp = 0
"""
[docs]def do_transport_gather_momap_data(int):
"""收集计算的相关数据, 1表示开启，0表示关闭
Args:
1 (Default): 0
Example:
>>> &transport
>>> do_transport_gather_momap_data = 1
"""
[docs]def crystal(str):
"""定义晶体文件
Args:
naphthalene.cif (Default)
Example:
>>> &transport
>>> crystal = naphthalene.cif
"""
[docs]def molecule(str):
"""定义晶体文件, default 2 mol1.mol mol2.mol
Example:
>>> &transport
>>> mol = 2 mol1.mol mol2.mol
"""
[docs]def lat_cutoff(float):
"""计算相邻转移积分的截断半径(单位:Å)，这意味着如果两个分子的最近原子距离小于 lat_cutoff，则考虑计算它们之间的转移积分。
Args:
4 (Default)
Example:
>>> &transport
>>> lat_cutoff = 4
"""
[docs]def neighbor_scell(float):
"""for neighbor cell search, default 3 3 3
Example:
>>> &transport
>>> neighbor_scell = 3 3 3
"""
[docs]def super_cell(float):
"""for ME calculations, default 5 5 5
Example:
>>> &transport
>>> super_cell = 5 5 5
"""
[docs]def ratetype(str):
"""定义电子空穴迁移速率计算方法，可选经典marcus方法或者量子修正的quantum方法
Args:
marcus (Default)：quantum
Example:
>>> &transport
>>> ratetype = quantum
"""
[docs]def chargetype(str):
"""计算电子或者空穴，可选 e: electron, h: hole or a: all
Args:
a (Default)
Example:
>>> &transport
>>> chargetype = e
"""
[docs]def temp(float):
"""定义模拟温度
Args:
300 (Default)
Example:
>>> &transport
>>> temp = 300
"""
[docs]def start_temp(float):
"""计算不同温度下的电荷迁移率时，定义模拟初始温度
Args:
200 (Default)
Example:
>>> &transport
>>> start_temp = 200
"""
[docs]def end_temp(float):
"""计算不同温度下的电荷迁移率时，定义模拟最终温度
Args:
300 (Default)
Example:
>>> &transport
>>> end_temp = 300
"""
[docs]def delta_temp(float):
"""定义模拟温度间隔，例如，若 Start_Temp，End_Temp 和 delta_Temp 分别为 200，300，50，那么将进行 200K，250K，300 K 下的蒙特卡罗模拟
Args:
50 (Default)
Example:
>>> &transport
>>> delta_temp = 50
"""
[docs]def nsimu(int):
"""定义模拟次数
Args:
2000 (Default)
Example:
>>> &transport
>>> nsimu = 2000
"""
[docs]def tsimu(int):
"""定义总模拟时间（in ns）
Args:
1000 (Default)
Example:
>>> &transport
>>> tsimu = 1000
"""
[docs]def tsnap(int):
"""定义记录输出文件中的载流子位置的时间间隔
Args:
5 (Default)
Example:
>>> &transport
>>> tsnap = 5
"""
[docs]def bond_dis_scale(float):
"""help separating molecules in cif file, users may tune this parameter for abnormal cases.
Args:
1.15 (Default)
Example:
>>> &transport
>>> bond_dis_scale = 1.15
"""
[docs]def HL_unique_ctrl_ratio(float):
"""used for judging unique dipoles, |eigval[i] – eigval[j]| / max(|eigval[i]|, |eigval[j]|) < 0.05
Args:
0.05 (Default)
Example:
>>> &transport
>>> HL_unique_ctrl_ratio = 0.05
"""
[docs]def RE_use_neutral_chk(int):
"""Calculate anion and cation state reorganization energies by using neutral state chk file, can be 0 or 1, default to 0.
Args:
0 (Default)
Example:
>>> &transport
>>> RE_use_neutral_chk = 1
"""
[docs]def RE_calc_lambda_4P(int):
"""If calculate reorganization energies by using the Nelson four- point method, can be 0 or 1, default to 1.
Args:
1 (Default)
Example:
>>> &transport
>>> RE_calc_lambda_4P = 1
"""
[docs]def Thinfilm(int):
"""Format: thinfilm = dir nuc, here dir can be 0(vector_a), 1(vector_b), and 2(vector_c),
nuc is the number of repeating unit cell in dir direction, e.g., thinfilm = 0 2
Example:
>>> &transport
>>> Thinfilm = 0 2
"""
[docs]def V_dynamic_disorder(int):
"""Default to 0, used to control if we need to calculate dynamic disorder of transfer integrals,
the per-molecular files VH*- dyn.dat or VL*-dyn.dat are to be provided under data directory.
Args:
0 (Default)
Example:
>>> &transport
>>> V_dynamic_disorder = 0
"""
[docs]def HOMOLUMO_dynamic_disorder(int):
"""Default to 0, used to control if we need to calculate dynamic disorder of HOMO/LUMO, files HOMO-dyn.dat or
LUMO-dyn.dat are to be provided under data directory.
Args:
0 (Default)
Example:
>>> &transport
>>> HOMOLUMO_dynamic_disorder = 0
"""