Loading [MathJax]/extensions/TeX/AMSsymbols.js
n2p2 - A neural network potential package
Toggle main menu visibility
Main Page
Namespaces
Namespace List
Namespace Members
All
Functions
Variables
Enumerations
Classes
Class List
Class Index
Class Hierarchy
Class Members
All
a
b
c
d
e
f
g
h
i
j
k
l
m
n
o
p
q
r
s
t
u
v
w
x
z
~
Functions
a
b
c
d
e
f
g
h
i
k
l
m
n
o
p
q
r
s
t
u
v
w
~
Variables
a
b
c
d
e
f
g
h
i
j
k
l
m
n
o
p
q
r
s
t
u
v
w
x
z
Typedefs
Enumerations
Enumerator
a
c
d
j
k
m
p
r
s
u
Related Symbols
Files
File List
File Members
All
c
d
e
f
l
m
n
o
p
r
s
t
z
Functions
Variables
Typedefs
Enumerations
Enumerator
Macros
•
All
Classes
Namespaces
Files
Functions
Variables
Typedefs
Enumerations
Enumerator
Friends
Macros
Loading...
Searching...
No Matches
typesCabana.h
Go to the documentation of this file.
1
// n2p2 - A neural network potential package
2
// Copyright (C) 2018 Andreas Singraber (University of Vienna)
3
// Copyright (C) 2020 Saaketh Desai and Sam Reeve
4
//
5
// This program is free software: you can redistribute it and/or modify
6
// it under the terms of the GNU General Public License as published by
7
// the Free Software Foundation, either version 3 of the License, or
8
// (at your option) any later version.
9
//
10
// This program is distributed in the hope that it will be useful,
11
// but WITHOUT ANY WARRANTY; without even the implied warranty of
12
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
13
// GNU General Public License for more details.
14
//
15
// You should have received a copy of the GNU General Public License
16
// along with this program. If not, see <https://www.gnu.org/licenses/>.
17
18
#ifndef TYPESCABANAMD_H
19
#define TYPESCABANAMD_H
20
21
constexpr
double
CFLENGTH
= 1.889726;
22
constexpr
double
CFENERGY
= 0.036749;
23
constexpr
double
CFFORCE
=
CFLENGTH
/
CFENERGY
;
24
25
// Extracted from SymmetryFunction class
26
enum
ScalingType
{
27
ST_NONE
,
28
ST_SCALE
,
29
ST_CENTER
,
30
ST_SCALECENTER
,
31
ST_SCALESIGMA
32
};
26
enum
ScalingType
{
…
};
33
34
#endif
// TYPES_H
CFLENGTH
constexpr double CFLENGTH
Definition
typesCabana.h:21
CFFORCE
constexpr double CFFORCE
Definition
typesCabana.h:23
CFENERGY
constexpr double CFENERGY
Definition
typesCabana.h:22
ScalingType
ScalingType
Definition
typesCabana.h:26
ST_CENTER
@ ST_CENTER
Definition
typesCabana.h:29
ST_SCALE
@ ST_SCALE
Definition
typesCabana.h:28
ST_SCALECENTER
@ ST_SCALECENTER
Definition
typesCabana.h:30
ST_NONE
@ ST_NONE
Definition
typesCabana.h:27
ST_SCALESIGMA
@ ST_SCALESIGMA
Definition
typesCabana.h:31
libnnpif
CabanaMD
typesCabana.h
Generated on Mon Mar 17 2025 11:11:09 for n2p2 - A neural network potential package by
1.13.2