"""A typical **spec_tvcf** control with momap.inp can be as follows:
.. code-block:: bash
do_spec_tvcf_ft = 1
do_spec_tvcf_spec = 1
&spec_tvcf
DUSHIN = .t.
Temp = 300 K
tmax = 5000 fs
dt = 0.001 fs
Ead = 0.075091878 au
EDMA = 0.92694 debye
EDME = 0.64751 debye
FreqScale = 1.0
DSFile = "evc.cart.dat"
Emax = 0.3 au
dE = 0.00001 au
logFile = "spec.tvcf.log"
FtFile = "spec.tvcf.ft.dat"
FoFile = "spec.tvcf.fo.dat"
FoSFile = "spec.tvcf.spec.dat"
/
A typical **ic_tvcf** control with momap.inp can be as follows:
.. code-block:: bash
do_ic_tvcf_ft =1
do_ic_tvcf_spec =1
&ic_tvcf
DUSHIN = .t.
Temp = 300 K
tmax = 5000 fs
dt = 0.001 fs
Ead = 0.075091878 au
DSFile = "evc.cart.dat"
CoulFile = "evc.cart.nac"
Emax = 0.3 au
logFile = "ic.tvcf.log"
FtFile = "ic.tvcf.ft.dat"
FoSFile = "ic.tvcf.fo.dat"
/
A typical **isc_tvcf** control with momap.inp can be as follows:
.. code-block:: bash
do_isc_tvcf_ft = 1
do_isc_tvcf_spec = 1
&isc_tvcf
DUSHIN = .t.
Temp = 298 K
tmax = 5000 fs
dt = 0.001 fs
Ead = 0.0941829 au
Hso = 176.08 cm-1
DSFile = "evc.cart.dat"
Emax = 0.3 au
logFile = "isc.tvcf.log"
FtFile = "isc.tvcf.ft.dat"
FoFile = "isc.tvcf.fo.dat"
/
"""
[docs]def do_spec_tvcf_ft(int):
"""是否开启计算辐射关联函数, 1表示开启，0表示关闭
Args:
1 (Default): 0
Example:
>>> do_spec_tvcf_ft = 1
"""
[docs]def do_spec_tvcf_spec(int):
"""是否开启计算辐射光谱, 1表示开启，0表示关闭
Args:
1 (Default): 0
Example:
>>> do_spec_tvcf_spec = 1
"""
[docs]def do_ic_tvcf_ft(int):
"""是否开启计算内转换关联函数, 1表示开启，0表示关闭
Args:
1 (Default): 0
Example:
>>> do_ic_tvcf_ft = 1
"""
[docs]def do_ic_tvcf_spec(int):
"""是否开启计算内转换光谱, 1表示开启，0表示关闭
Args:
1 (Default): 0
Example:
>>> do_ic_tvcf_spec = 1
"""
[docs]def do_isc_tvcf_ft(int):
"""是否开启计算系间窜越关联函数, 1表示开启，0表示关闭
Args:
1 (Default): 0
Example:
>>> do_isc_tvcf_ft = 1
"""
[docs]def do_isc_tvcf_spec(int):
"""是否开启计算系间窜越光谱, 1表示开启，0表示关闭
Args:
1 (Default): 0
Example:
>>> do_isc_tvcf_spec = 1
"""
[docs]def DUSHIN(logic):
"""是否开启 Duschinsky t表示开启，f表示关闭
Args:
.t. (Default): .f.
Example:
>>> &spec_tvcf
>>> DUSHIN = .t.
"""
[docs]def HERZ(logic):
"""是否开启 Herzberg-Teller 效应的计算
Args:
.f. (Default): .t.
Example:
>>> &spec_tvcf
>>> HERZ = .f.
"""
[docs]def Ead(float):
""" 绝热激发能，可由Gaussian等软件计算得到
Args:
0.097374 (Default)
Example:
>>> &spec_tvcf
>>> Ead = 0.097374 au
"""
[docs]def EDMA(float):
""" 吸收跃迁偶极矩，可由Gaussian等软件计算得到
Args:
0.7887 (Default)
Example:
>>> &spec_tvcf
>>> EDMA = 0.7887 debye
"""
[docs]def EDME(float):
""" 发射跃迁偶极矩，可由Gaussian等软件计算得到
Args:
1.0368 (Default)
Example:
>>> &spec_tvcf
>>> EDME = 1.0368 debye
"""
[docs]def Hso(float):
""" 旋轨耦合常数，可由Dalton等软件计算得到，用于系间窜越计算
Args:
10 (Default)
Example:
>>> &isc_tvcf
>>> Hso = 116.877376 cm-1
"""
[docs]def Temp(float):
""" 定义温度
Args:
10 (Default)
Example:
>>> &spec_tvcf
>>> Temp = 300 K
"""
[docs]def tmax(float):
""" 定义积分时间
Args:
5000 (Default)
Example:
>>> &spec_tvcf
>>> tmax = 3000 fs
"""
[docs]def dt(float):
""" 定义积分步长
Args:
0.001 (Default)
Example:
>>> &spec_tvcf
>>> dt = 0.001 fs
"""
[docs]def Emax(float):
""" 定义光谱频率范围上限
Args:
0.3 (Default)
Example:
>>> &spec_tvcf
>>> Emax = 0.3 au
"""
[docs]def dE(float):
""" 定义输出能量间隔
Args:
0.00001 (Default)
Example:
>>> &spec_tvcf
>>> dE = 0.00001 au
"""
[docs]def isgauss(logic):
"""是否开启 spectrum broadening， t表示开启，f表示关闭
Args:
.f. (Default): .t.
Example:
>>> &spec_tvcf
>>> isgauss = .f.
"""
[docs]def FWHM(float):
""" Broadening width
Args:
0.001 (Default)
Example:
>>> &spec_tvcf
>>> FWHM = 0.001 au
"""
[docs]def DSFile(str):
"""定义读取的 evc 文件名
Args:
"evc.cart.dat" (Default)
Example:
>>> &spec_tvcf
>>> DSFile = "evc.cart.dat"
"""
[docs]def CoulFile(str):
"""定义读取的nacme文件名，
Args:
"evc.cart.nac" (Default)
Example:
>>> &ic_tvcf
>>> CoulFile = "evc.cart.nac"
"""
[docs]def DDplFile(str):
"""定义读取的 dip 文件名,用于Herzberg-Teller效应计算
Args:
"evc.cart.dip" (Default)
Example:
>>> &spec_tvcf
>>> evc.cart.dip = "evc.cart.dip"
"""
[docs]def logFile(str):
"""定义输出 log 文件名
Args:
"spec.tvcf.log" (Default)
Example:
>>> &spec_tvcf
>>> logFile = "spec.tvcf.log"
"""
[docs]def FtFile(str):
"""定义输出的关联函数文件名
Args:
"spec.tvcf.ft.dat" (Default)
Example:
>>> &spec_tvcf
>>> FtFile = "spec.tvcf.ft.dat"
"""
[docs]def FoFile(str):
"""定义输出的谱函数输出文件名
Args:
"spec.tvcf.fo.dat" (Default)
Example:
>>> &spec_tvcf
>>> FoFile = "spec.tvcf.fo.dat"
"""
[docs]def FoSFile(str):
"""定义输出的归一化的光谱输出文件名
Args:
"spec.tvcf.spec.dat" (Default)
Example:
>>> &spec_tvcf
>>> FoSFile = "spec.tvcf.spec.dat"
"""
[docs]def GFile(str):
"""Output file for broadening info
Args:
"spec.tvcf.gauss.dat" (Default)
Example:
>>> &spec_tvcf
>>> GFile = "spec.tvcf.gauss.dat"
"""