"""A typical **MOMAP** control file momap.inp can be as follows:
.. code-block:: bash
do_evc = 1
do_spec_tvcf_ft = 0
do_spec_tvcf_spec = 0
do_ic_tvcf_ft = 1
do_ic_tvcf_spec = 1
do_isc_tvcf_ft = 0
do_isc_tvcf_spec = 0
do_spec_sums = 0
&evc
...
/
&spec_tvcf
...
/
&ic_tvcf
...
/
&isc_tvcf
...
/
&spec_sums
...
/
The typical **evc** control with momap.inp can be as follows:
.. code-block:: bash
do_evc = 1 #1 表示开启dushin计算，0 表示关闭
&evc
ffreq(1) = "s0-freq.log" #基态结果的日志文件
ffreq(2) = "s1-freq.log" #激发态结果的日志文件
/
or
.. code-block:: bash
do_evc = 1 #1 表示开启dushin计算，0 表示关闭
&evc
ffreq(1) = "s0-freq.log" #基态结果的日志文件
ffreq(2) = "s1-freq.log" #激发态结果的日志文件
fnacme = "nacme.log" #nacme计算输出文件
sort_mode = 1 #模式
/
or
.. code-block:: bash
do_evc = 1 #1 表示开启dushin计算，0 表示关闭
&evc
ffreq(1) = "s0-freq.log" #基态结果的日志文件
ffreq(2) = "s1-freq.log" #激发态结果的日志文件
ftdipd = "numfreq-es.out" #dip计算输出文件
sort_mode = 1 #模式
/
or
.. code-block:: bash
do_evc = 1 #1 表示开启dushin计算，0 表示关闭
&evc
ffreq(1) = "s0-freq.log" #基态结果的日志文件
ffreq(2) = "s1-freq.log" #激发态结果的日志文件
if_add_int_coord = .t. #是否增加化学键
def_del_int_coord = 1 3 0 0 #定义 1 3 原子间成键
= 1 4 0 0 #定义 1 4 原子间成键
/
or
.. code-block:: bash
do_evc = 1 #1 表示开启dushin计算，0 表示关闭
&evc
ffreq(1) = "s0-freq.log" #基态结果的日志文件
ffreq(2) = "s1-freq.log" #激发态结果的日志文件
if_add_int_coord = .t. #是否增加化学键
def_del_int_coord_c = "a" 20 37 39 0 #定义原子 20 37 39 键角
"d" 21 20 37 39 #定义原子 21 20 37 39 二面角
/
"""
[docs]def do_evc(int):
"""是否开启dushin计算, 1表示开启，0表示关闭
Args:
1 (Default): 0
Example:
>>> do_evc = 1
"""
[docs]def ffreq(str):
"""定义读取的基态或激发态结果的日志文件，可由Gaussian等软件计算得到
Args:
“s0-freq.log” (Default)
Example:
>>> &evc
>>> ffreq(1) = "s0-freq.log"
>>> ffreq(2) = "s1-freq.log"
"""
[docs]def fnacme(str):
"""定义读取的非绝热耦合矩阵元文件，可由Gaussian等软件计算得到，用于内转换计算
Args:
“nacme.log” (Default)
Example:
>>> &evc
>>> fnacme = "nacme.log"
"""
[docs]def ftdipd(str):
"""定义读取的 DIP 输出文件，用于 Herzberg-Teller 效应的计算
Args:
“numfreq-es.out” (Default)
Example:
>>> &evc
>>> fnacme = "numfreq-es.out"
"""
[docs]def sort_mode(int):
"""用于Herzberg-Teller效应的计算
Args:
0 (Default): 1
Example:
>>> &evc
>>> sort_mode = 0
"""
[docs]def same_hessian(int):
"""0, 1, and 2, defaut to 0. For example, if set to 1, then read hessian only from ffreq(1),
similarly, if set to 2, then read hessian only from ffreq(2).
Args:
0 (Default): 1
Example:
>>> &evc
>>> sort_mode = 0
"""
[docs]def if_add_int_coord(logic):
"""If add user-defined internal coordinates, .t. or .f., default to .f.
Args:
.f. (Default): .t.
Example:
>>> &evc
>>> if_add_int_coord = .f.
"""
[docs]def if_del_int_coord(logic):
"""If delete user-defined internal coordinates, .t. or .f., default to .f.
Args:
.f. (Default): .t.
Example:
>>> &evc
>>> if_del_int_coord = .f.
"""
[docs]def def_add_int_coord(str):
"""add bonds。 This parameter can not distinguish linear bond, in that case use def_add_int_coord_c instead.
Args:
None (Default)
Example:
>>> &evc
>>> def_add_int_coord = 1 3 0 0
>>> 1 4 0 0
"""
[docs]def def_del_int_coord(str):
"""delete bonds。 This parameter can not distinguish linear bond, in that case use def_del_int_coord_c instead.
Args:
None (Default)
Example:
>>> &evc
>>> def_del_int_coord = 1 3 0 0
>>> 1 4 0 0
"""
[docs]def def_add_int_coord_c(str):
"""his parameter is an improved version of def_add_int_coord, the first letter can be: b, a, d, l, and t,
corresponding to bond, angle, dihedral, linear bond (~180° angle), and starlike diheral respectively.
Args:
None (Default)
Example:
>>> &evc
>>> def_add_int_coord_c = "a" 20 37 39 0
>>> "d" 21 20 37 39
>>> "d" 21 20 37 39
"""
[docs]def def_del_int_coord_c(str):
"""his parameter is an improved version of def_del_int_coord, the first letter can be: b, a, d, l, and t,
corresponding to bond, angle, dihedral, linear bond (~180° angle), and starlike diheral respectively.
Args:
None (Default)
Example:
>>> &evc
>>> def_del_int_coord_c = "a" 20 37 39 0
>>> "d" 21 20 37 39
>>> "d" 21 20 37 39
"""