Kernel_NADForce.h File Reference

this file provides Kernel_NADForce class enabling force weighting from electronic properties. More...

#include "kids/Kernel.h"
#include "kids/Policy.h"

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Classes
class	PROJECT_NS::Kernel_NADForce
	this class implements process of calculation of nuclear force for nonadiabatic dynamics More...

Namespaces
namespace	PROJECT_NS
	< http://warp.povusers.org/FunctionParser/fparser.html
namespace	PROJECT_NS::FORCE_OPT

Functions
	PROJECT_NS::DEFINE_POLICY (NADForcePolicy, EHR, BO, CV, BOSD, CVSD, ELSE)

Variables
bool	PROJECT_NS::FORCE_OPT::BATH_FORCE_BILINEAR = false
int	PROJECT_NS::FORCE_OPT::nbath = 1
int	PROJECT_NS::FORCE_OPT::Nb = 1

Detailed Description

this file provides Kernel_NADForce class enabling force weighting from electronic properties.

Author

Xin He

Date

2024-03

Version

1.0

Copyright

GNU Lesser General Public License (LGPL)

         Copyright (c) 2024 Xin He, Liu-Group

This software is a product of Xin's PhD research conducted by Professor Liu's Group at the College of Chemistry and Molecular Engineering, Peking University. All rights are reserved by Peking University. You should have received a copy of the GNU Lesser General Public License along with this software. If not, see https://www.gnu.org/licenses/lgpl-3.0.en.html

revision:

Date	Description
2024-04-02	Initial version.

Definition in file Kernel_NADForce.h.