`SPEC.SUM`

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

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

/

Module Contents

Functions

`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
`Ead`(float)	绝热激发能,可由Gaussian等软件计算得到
`dipole_abs`(float)	吸收跃迁偶极矩，可由Gaussian等软件计算得到
`dipole_emi`(float)	发射跃迁偶极矩，可由Gaussian等软件计算得到
`FC_eps_abs`(float)	定义Franck-Condon 因子阈值(吸收)
`FC_eps_emi`(float)	定义Franck-Condon 因子阈值(辐射)
`FC_eps_ic`(float)	定义Franck-Condon 因子阈值(内转换)
`if_cal_ic`(logic)	是否做内转换通道分析
`maxvib`(int)	定义最大振动量子数
`promode`(int)	定义提升模式(内转换通道分析)
`FWHM`(float)	定义展宽因子(半高全宽)
`Seps`(float)	定义黄昆因子阈值
`eps`(float)	?
`reduce_eps`(float)	?
`blocksize`(int)	?
`FreqScale`(float)	定义频率缩放因子
`DSFile`(str)	定义读取的 evc 文件名
`flog`(str)	定义输出 log 文件名

SPEC.SUM.do_spec_sums(int)[source]

是否开启计算辐射关联函数, 1表示开启，0表示关闭

Parameters: 1 (Default) – 0

Example

>>>     do_spec_sums      = 1

SPEC.SUM.Ead(float)[source]

绝热激发能,可由Gaussian等软件计算得到

Parameters: 0 (Default) –

Example

>>> &spec_sums
>>>     Ead      = 0.075091878 au

SPEC.SUM.dipole_abs(float)[source]

吸收跃迁偶极矩，可由Gaussian等软件计算得到

Parameters: 0.05 (Default) –

Example

>>> &spec_sums
>>>     dipole_abs      = 0.092694 debye

SPEC.SUM.dipole_emi(float)[source]

发射跃迁偶极矩，可由Gaussian等软件计算得到

Parameters: 0.5 (Default) –

Example

>>> &spec_sums
>>>     dipole_emi      = 0.64751 debye

SPEC.SUM.FC_eps_abs(float)[source]

定义Franck-Condon 因子阈值(吸收)

Parameters: 0 (Default) –

Example

>>> &spec_sums
>>>     FC_eps_abs      = 0.1

SPEC.SUM.FC_eps_emi(float)[source]

定义Franck-Condon 因子阈值(辐射)

Parameters: 0 (Default) –

Example

>>> &spec_sums
>>>     FC_eps_emi      = 0.1

SPEC.SUM.FC_eps_ic(float)[source]

定义Franck-Condon 因子阈值(内转换)

Parameters: 0 (Default) –

Example

>>> &spec_sums
>>>     FC_eps_ic      = 0.1

SPEC.SUM.if_cal_ic(logic)[source]

是否做内转换通道分析

Parameters: .f. (Default) – .t.

Example

>>> &spec_sums
>>>     if_cal_ic      = .f.

SPEC.SUM.maxvib(int)[source]

定义最大振动量子数

Parameters: 10 (Default) –

Example

>>> &spec_sums
>>>     maxvib      = 10

SPEC.SUM.promode(int)[source]

定义提升模式(内转换通道分析)

Parameters: 0 (Default) –

Example

>>> &spec_sums
>>>     promode      = 24

SPEC.SUM.FWHM(float)[source]

定义展宽因子(半高全宽)

Parameters: 500 (Default) –

Example

>>> &spec_sums
>>>     FWHM      = 500 cm-1

SPEC.SUM.Seps(float)[source]

定义黄昆因子阈值

Parameters: 0 (Default) –

Example

>>> &spec_sums
>>>     Seps      = 0.00001

SPEC.SUM.eps(float)[source]

?

Parameters: 0 (Default) –

Example

>>> &spec_sums
>>>     eps      = 0.00

SPEC.SUM.reduce_eps(float)[source]

?

Parameters: 0 (Default) –

Example

>>> &spec_sums
>>>     reduce_eps      = 0.001

SPEC.SUM.blocksize(int)[source]

?

Parameters: 1000 (Default) –

Example

>>> &spec_sums
>>>     blocksize      = 1000

SPEC.SUM.FreqScale(float)[source]

定义频率缩放因子

Parameters: 1.0 (Default) –

Example

>>> &spec_sums
>>>     FreqScale      = 1.0

SPEC.SUM.DSFile(str)[source]

定义读取的 evc 文件名

Parameters: "evc.cart.dat" (Default) –

Example

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

SPEC.SUM.flog(str)[source]

定义输出 log 文件名

Parameters: "spec.sums.log" (Default) –

Example

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

SPEC.SUM

Module Contents

Functions

`SPEC.SUM`