Source code for SPEC.SUM

"""A typical **spec_sums** control with momap.inp can be as follows:

.. code-block:: bash


    do_spec_sums    = 1    

    &spec_sums      
        DSFile      = "evc.cart.dat"
        Ead         = 0.075092 au
        dipole_abs  = 0.92694 debye
        dipole_emi  = 0.64751 debye
        maxvib      = 10
        if_cal_ic   = .t.
        promode     = 24
        FC_eps_abs  = 0.1
        FC_eps_emi  = 0.1
        FC_eps_ic   = 0.1
        FreqScale   = 1.0
        FreqEPS     = 0.01
        Seps        = 0.00001
        eps         = 0.00
        debug       = .false.
        FWHM        = 500 cm-1
        blocksize   = 1000
        testpoints  = 1000
        TEST        = .f.
        flog        = "spec.sums.log"
        reduce_eps  = 0.001 

    /


"""


def do_spec_sums(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_sums      = 1      
    """

def Ead(float):
    """ 绝热激发能,可由Gaussian等软件计算得到

    Args:
        0 (Default)
 

    Example:
        >>> &spec_sums
        >>>     Ead      = 0.075091878 au    
    """

def dipole_abs(float):
    """ 吸收跃迁偶极矩，可由Gaussian等软件计算得到

    Args:
        0.05 (Default)
 

    Example:
        >>> &spec_sums
        >>>     dipole_abs      = 0.092694 debye   
    """

def dipole_emi(float):
    """ 发射跃迁偶极矩，可由Gaussian等软件计算得到

    Args:
        0.5 (Default)
 

    Example:
        >>> &spec_sums
        >>>     dipole_emi      = 0.64751 debye   
    """


def FC_eps_abs(float):
    """ 定义Franck-Condon 因子阈值(吸收)

    Args:
        0 (Default)
 

    Example:
        >>> &spec_sums
        >>>     FC_eps_abs      = 0.1   
    """

def FC_eps_emi(float):
    """ 定义Franck-Condon 因子阈值(辐射)

    Args:
        0 (Default)
 

    Example:
        >>> &spec_sums
        >>>     FC_eps_emi      = 0.1   
    """

def FC_eps_ic(float):
    """ 定义Franck-Condon 因子阈值(内转换)

    Args:
        0 (Default)
 

    Example:
        >>> &spec_sums
        >>>     FC_eps_ic      = 0.1   
    """

def if_cal_ic(logic):
    """是否做内转换通道分析

    Args:
        .f. (Default): .t. 

    Example:
        >>> &spec_sums
        >>>     if_cal_ic      = .f.        
    """

def maxvib(int):
    """ 定义最大振动量子数

    Args:
         10 (Default)
 

    Example:
        >>> &spec_sums
        >>>     maxvib      = 10 
    """

def promode(int):
    """ 定义提升模式(内转换通道分析)

    Args:
         0 (Default)
 

    Example:
        >>> &spec_sums
        >>>     promode      = 24  
    """

def FWHM(float):
    """ 定义展宽因子(半高全宽)

    Args:
        500 (Default)
 

    Example:
        >>> &spec_sums
        >>>     FWHM      = 500 cm-1 
    """

def Seps(float):
    """ 定义黄昆因子阈值

    Args:
        0 (Default)
 

    Example:
        >>> &spec_sums
        >>>     Seps      = 0.00001  
    """

def eps(float):
    """ ?

    Args:
        0 (Default)
 

    Example:
        >>> &spec_sums
        >>>     eps      = 0.00
    """

def reduce_eps(float):
    """ ?

    Args:
        0 (Default)
 

    Example:
        >>> &spec_sums
        >>>     reduce_eps      = 0.001
    """

def blocksize(int):
    """ ?

    Args:
         1000 (Default)
 

    Example:
        >>> &spec_sums
        >>>     blocksize      = 1000
    """

def FreqScale(float):
    """ 定义频率缩放因子

    Args:
        1.0 (Default)
 

    Example:
        >>> &spec_sums
        >>>     FreqScale      = 1.0  
    """


def DSFile(str):
    """定义读取的 evc 文件名

    Args:
        "evc.cart.dat" (Default)

    Example:
        >>> &spec_sums
        >>>     DSFile = "evc.cart.dat"      
    """


def flog(str):
    """定义输出 log 文件名

    Args:
        "spec.sums.log" (Default)

    Example:
        >>> &spec_sums
        >>>     flog = "spec.sums.log"      
    """