VFF Class Reference

Collaboration diagram for VFF:

Public Member Functions
void	setup_from_resdir_and_posfile (const std::string &resources_dir, const std::string &positionfile, const std::string &neighborfile="")
	setup
int	get_DIM () const
	obtain total dimension
void	set_initial_vec (Vec initialvec) const
	convert initial VFF data to Petsc Vec
void	set_atlist_from_vec (Vec vec)
	VFF (const std::string &resources_dir, const std::string &positionfile, const std::string &neighborfile)

Static Public Member Functions
static PetscErrorCode	VVF_FunctionAndGradient (Tao tao, Vec pos, PetscReal *res, Vec grad, void *ctx)

Public Attributes
Sample	sample
VFF_Parameter_List	vfflist

Member Function Documentation

PetscErrorCode VFF::VVF_FunctionAndGradient ( Tao  tao, Vec  pos, PetscReal *  res, Vec  grad, void *  ctx  )

static

Function in Tao format: evaluates total energy and calculates gradient ctx will be of type const *VFF

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The documentation for this class was generated from the following files:

• /home/moritz/QNANO_PRODUCTION/qnano_new/include/VFF/VFF.h
• /home/moritz/QNANO_PRODUCTION/qnano_new/sources/VFF/VFF.cc