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#
include
"
source_base/global_function.h
"
#
include
"
source_base/tool_quit.h
"
#
include
"
read_input.h
"
#
include
"
read_input_tool.h
"
namespace
ModuleIO
{
void
ReadInput::item_model
()
{
//
Electric field and dipole correction
{
Input_Item
item
(
"
efield_flag
"
);
item.
annotation
=
"
add electric field
"
;
read_sync_bool
(input.
efield_flag
);
this
->
add_item
(item);
}
{
Input_Item
item
(
"
dip_cor_flag
"
);
item.
annotation
=
"
dipole correction
"
;
item.
check_value
= [](
const
Input_Item& item,
const
Parameter& para) {
if
(para.
input
.
dip_cor_flag
&& !para.
input
.
efield_flag
)
{
ModuleBase::WARNING_QUIT
(
"
ReadInput
"
,
"
dipole correction is not active if efield_flag=false !
"
);
}
};
read_sync_bool
(input.
dip_cor_flag
);
this
->
add_item
(item);
}
{
Input_Item
item
(
"
efield_dir
"
);
item.
annotation
=
"
the direction of the electric field or dipole correction
"
;
item.
check_value
= [](
const
Input_Item& item,
const
Parameter& para) {
if
(para.
input
.
gate_flag
&& para.
input
.
efield_flag
&& !para.
input
.
dip_cor_flag
)
{
ModuleBase::WARNING_QUIT
(
"
ReadInput
"
,
"
gate field cannot be used with
"
"
efield if dip_cor_flag=false !
"
);
}
};
read_sync_int
(input.
efield_dir
);
this
->
add_item
(item);
}
{
Input_Item
item
(
"
efield_pos_max
"
);
item.
annotation
=
"
position of the maximum of the saw-like potential
"
"
along crystal axis efield_dir
"
;
read_sync_double
(input.
efield_pos_max
);
this
->
add_item
(item);
}
{
Input_Item
item
(
"
efield_pos_dec
"
);
item.
annotation
=
"
zone in the unit cell where the saw-like potential decreases
"
;
read_sync_double
(input.
efield_pos_dec
);
this
->
add_item
(item);
}
{
Input_Item
item
(
"
efield_amp
"
);
item.
annotation
=
"
amplitude of the electric field
"
;
read_sync_double
(input.
efield_amp
);
this
->
add_item
(item);
}
//
Gate field
{
Input_Item
item
(
"
gate_flag
"
);
item.
annotation
=
"
compensating charge or not
"
;
read_sync_bool
(input.
gate_flag
);
this
->
add_item
(item);
}
{
Input_Item
item
(
"
zgate
"
);
item.
annotation
=
"
position of charged plate
"
;
read_sync_double
(input.
zgate
);
this
->
add_item
(item);
}
{
Input_Item
item
(
"
block
"
);
item.
annotation
=
"
add a block potential or not
"
;
read_sync_bool
(input.
block
);
this
->
add_item
(item);
}
{
Input_Item
item
(
"
block_down
"
);
item.
annotation
=
"
low bound of the block
"
;
read_sync_double
(input.
block_down
);
this
->
add_item
(item);
}
{
Input_Item
item
(
"
block_up
"
);
item.
annotation
=
"
high bound of the block
"
;
read_sync_double
(input.
block_up
);
this
->
add_item
(item);
}
{
Input_Item
item
(
"
block_height
"
);
item.
annotation
=
"
height of the block
"
;
read_sync_double
(input.
block_height
);
this
->
add_item
(item);
}
//
imlicit_solvation
{
Input_Item
item
(
"
imp_sol
"
);
item.
annotation
=
"
calculate implicit solvation correction or not
"
;
read_sync_bool
(input.
imp_sol
);
this
->
add_item
(item);
}
{
Input_Item
item
(
"
eb_k
"
);
item.
annotation
=
"
the relative permittivity of the bulk solvent
"
;
read_sync_double
(input.
eb_k
);
this
->
add_item
(item);
}
{
Input_Item
item
(
"
tau
"
);
item.
annotation
=
"
the effective surface tension parameter
"
;
read_sync_double
(input.
tau
);
this
->
add_item
(item);
}
{
Input_Item
item
(
"
sigma_k
"
);
item.
annotation
=
"
the width of the diffuse cavity
"
;
read_sync_double
(input.
sigma_k
);
this
->
add_item
(item);
}
{
Input_Item
item
(
"
nc_k
"
);
item.
annotation
=
"
the cut-off charge density
"
;
read_sync_double
(input.
nc_k
);
this
->
add_item
(item);
}
//
vdW Correction
{
Input_Item
item
(
"
vdw_method
"
);
item.
annotation
=
"
the method of calculating vdw (none ; d2 ; d3_0 ; d3_bj
"
;
read_sync_string
(input.
vdw_method
);
this
->
add_item
(item);
}
{
Input_Item
item
(
"
vdw_s6
"
);
item.
annotation
=
"
scale parameter of d2/d3_0/d3_bj
"
;
item.
reset_value
= [](
const
Input_Item& item, Parameter& para) {
if
(para.
input
.
vdw_s6
==
"
default
"
)
{
if
(para.
input
.
vdw_method
==
"
d2
"
)
{
para.
input
.
vdw_s6
=
"
0.75
"
;
}
//
else if (para.input.vdw_method == "d3_0" || para.input.vdw_method == "d3_bj")
//
{
//
para.input.vdw_s6 = "1.0";
//
}
}
};
read_sync_string
(input.
vdw_s6
);
this
->
add_item
(item);
}
{
Input_Item
item
(
"
vdw_s8
"
);
item.
annotation
=
"
scale parameter of d3_0/d3_bj
"
;
item.
reset_value
= [](
const
Input_Item& item, Parameter& para) {
//
if (para.input.vdw_s8 == "default")
//
{
//
if (para.input.vdw_method == "d3_0")
//
{
//
para.input.vdw_s8 = "0.722";
//
}
//
else if (para.input.vdw_method == "d3_bj")
//
{
//
para.input.vdw_s8 = "0.7875";
//
}
//
}
};
read_sync_string
(input.
vdw_s8
);
this
->
add_item
(item);
}
{
Input_Item
item
(
"
vdw_a1
"
);
item.
annotation
=
"
damping parameter of d3_0/d3_bj
"
;
item.
reset_value
= [](
const
Input_Item& item, Parameter& para) {
//
if (para.input.vdw_a1 == "default")
//
{
//
if (para.input.vdw_method == "d3_0")
//
{
//
para.input.vdw_a1 = "1.217";
//
}
//
else if (para.input.vdw_method == "d3_bj")
//
{
//
para.input.vdw_a1 = "0.4289";
//
}
//
}
};
read_sync_string
(input.
vdw_a1
);
this
->
add_item
(item);
}
{
Input_Item
item
(
"
vdw_a2
"
);
item.
annotation
=
"
damping parameter of d3_bj
"
;
item.
reset_value
= [](
const
Input_Item& item, Parameter& para) {
//
if (para.input.vdw_a2 == "default")
//
{
//
if (para.input.vdw_method == "d3_0")
//
{
//
para.input.vdw_a2 = "1.0";
//
}
//
else if (para.input.vdw_method == "d3_bj")
//
{
//
para.input.vdw_a2 = "4.4407";
//
}
//
}
};
read_sync_string
(input.
vdw_a2
);
this
->
add_item
(item);
}
{
Input_Item
item
(
"
vdw_d
"
);
item.
annotation
=
"
damping parameter of d2
"
;
read_sync_double
(input.
vdw_d
);
this
->
add_item
(item);
}
{
Input_Item
item
(
"
vdw_abc
"
);
item.
annotation
=
"
third-order term?
"
;
read_sync_bool
(input.
vdw_abc
);
this
->
add_item
(item);
}
{
Input_Item
item
(
"
vdw_c6_file
"
);
item.
annotation
=
"
filename of C6
"
;
read_sync_string
(input.
vdw_C6_file
);
this
->
add_item
(item);
}
{
Input_Item
item
(
"
vdw_c6_unit
"
);
item.
annotation
=
"
unit of C6, Jnm6/mol or eVA6
"
;
read_sync_string
(input.
vdw_C6_unit
);
item.
check_value
= [](
const
Input_Item& item,
const
Parameter& para) {
if
((para.
input
.
vdw_C6_unit
!=
"
Jnm6/mol
"
) && (para.
input
.
vdw_C6_unit
!=
"
eVA6
"
))
{
ModuleBase::WARNING_QUIT
(
"
ReadInput
"
,
"
vdw_C6_unit must be Jnm6/mol or eVA6
"
);
}
};
this
->
add_item
(item);
}
{
Input_Item
item
(
"
vdw_r0_file
"
);
item.
annotation
=
"
filename of R0
"
;
read_sync_string
(input.
vdw_R0_file
);
this
->
add_item
(item);
}
{
Input_Item
item
(
"
vdw_r0_unit
"
);
item.
annotation
=
"
unit of R0, A or Bohr
"
;
read_sync_string
(input.
vdw_R0_unit
);
item.
check_value
= [](
const
Input_Item& item,
const
Parameter& para) {
if
((para.
input
.
vdw_R0_unit
!=
"
A
"
) && (para.
input
.
vdw_R0_unit
!=
"
Bohr
"
))
{
ModuleBase::WARNING_QUIT
(
"
ReadInput
"
,
"
vdw_R0_unit must be A or Bohr
"
);
}
};
this
->
add_item
(item);
}
{
Input_Item
item
(
"
vdw_cutoff_type
"
);
item.
annotation
=
"
expression model of periodic structure, radius or period
"
;
item.
check_value
= [](
const
Input_Item& item,
const
Parameter& para) {
if
(para.
input
.
vdw_cutoff_type
!=
"
radius
"
&& para.
input
.
vdw_cutoff_type
!=
"
period
"
)
{
ModuleBase::WARNING_QUIT
(
"
ReadInput
"
,
"
vdw_cutoff_type must be radius or period
"
);
}
};
read_sync_string
(input.
vdw_cutoff_type
);
this
->
add_item
(item);
}
{
Input_Item
item
(
"
vdw_cutoff_radius
"
);
item.
annotation
=
"
radius cutoff for periodic structure
"
;
item.
reset_value
= [](
const
Input_Item& item, Parameter& para) {
if
(para.
input
.
vdw_cutoff_radius
==
"
default
"
)
{
if
(para.
input
.
vdw_method
==
"
d2
"
)
{
para.
input
.
vdw_cutoff_radius
=
"
56.6918
"
;
}
else
if
(para.
input
.
vdw_method
==
"
d3_0
"
|| para.
input
.
vdw_method
==
"
d3_bj
"
)
{
para.
input
.
vdw_cutoff_radius
=
"
95
"
;
}
else
{
para.
input
.
vdw_cutoff_radius
=
"
0
"
;
}
}
};
item.
check_value
= [](
const
Input_Item& item,
const
Parameter& para) {
if
(
std::stod
(para.
input
.
vdw_cutoff_radius
) <=
0
&& para.
input
.
vdw_method
!=
"
none
"
)
{
ModuleBase::WARNING_QUIT
(
"
ReadInput
"
,
"
vdw_cutoff_radius <= 0 is not allowd
"
);
}
};
read_sync_string
(input.
vdw_cutoff_radius
);
this
->
add_item
(item);
}
{
Input_Item
item
(
"
vdw_radius_unit
"
);
item.
annotation
=
"
unit of radius cutoff for periodic structure
"
;
read_sync_string
(input.
vdw_radius_unit
);
item.
check_value
= [](
const
Input_Item& item,
const
Parameter& para) {
if
((para.
input
.
vdw_radius_unit
!=
"
A
"
) && (para.
input
.
vdw_radius_unit
!=
"
Bohr
"
))
{
ModuleBase::WARNING_QUIT
(
"
ReadInput
"
,
"
vdw_radius_unit must be A or Bohr
"
);
}
};
this
->
add_item
(item);
}
{
Input_Item
item
(
"
vdw_cn_thr
"
);
item.
annotation
=
"
radius cutoff for cn
"
;
read_sync_double
(input.
vdw_cn_thr
);
item.
check_value
= [](
const
Input_Item& item,
const
Parameter& para) {
if
(para.
input
.
vdw_cn_thr
<=
0
)
{
ModuleBase::WARNING_QUIT
(
"
ReadInput
"
,
"
vdw_cn_thr <= 0 is not allowd
"
);
}
};
this
->
add_item
(item);
}
{
Input_Item
item
(
"
vdw_cn_thr_unit
"
);
item.
annotation
=
"
unit of cn_thr, Bohr or Angstrom
"
;
read_sync_string
(input.
vdw_cn_thr_unit
);
item.
check_value
= [](
const
Input_Item& item,
const
Parameter& para) {
if
((para.
input
.
vdw_cn_thr_unit
!=
"
A
"
) && (para.
input
.
vdw_cn_thr_unit
!=
"
Bohr
"
))
{
ModuleBase::WARNING_QUIT
(
"
ReadInput
"
,
"
vdw_cn_thr_unit must be A or Bohr
"
);
}
};
this
->
add_item
(item);
}
{
Input_Item
item
(
"
vdw_cutoff_period
"
);
item.
annotation
=
"
periods of periodic structure
"
;
item.
read_value
= [](
const
Input_Item& item, Parameter& para) {
size_t
count = item.
get_size
();
if
(count ==
3
)
{
para.
input
.
vdw_cutoff_period
[
0
] =
std::stoi
(item.
str_values
[
0
]);
para.
input
.
vdw_cutoff_period
[
1
] =
std::stoi
(item.
str_values
[
1
]);
para.
input
.
vdw_cutoff_period
[
2
] =
std::stoi
(item.
str_values
[
2
]);
}
else
{
ModuleBase::WARNING_QUIT
(
"
ReadInput
"
,
"
vdw_cutoff_period should have 3 values
"
);
}
};
item.
check_value
= [](
const
Input_Item& item,
const
Parameter& para) {
if
(para.
input
.
vdw_cutoff_period
[
0
] <=
0
|| para.
input
.
vdw_cutoff_period
[
1
] <=
0
|| para.
input
.
vdw_cutoff_period
[
2
] <=
0
)
{
ModuleBase::WARNING_QUIT
(
"
ReadInput
"
,
"
vdw_cutoff_period should be positive
"
);
}
};
item.
get_final_value
= [](Input_Item& item,
const
Parameter& para) {
item.
final_value
<< para.
input
.
vdw_cutoff_period
[
0
] <<
"
"
<< para.
input
.
vdw_cutoff_period
[
1
] <<
"
"
<< para.
input
.
vdw_cutoff_period
[
2
];
};
#
ifdef
__MPI
bcastfuncs.
push_back
(
[](Parameter& para) {
Parallel_Common::bcast_int
((
int
*)¶.
input
.
vdw_cutoff_period
,
3
); });
#
endif
this
->
add_item
(item);
}
}
}
//
namespace ModuleIO
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