newton.f90 File Reference

Employs Newton method to find \({\bf F}({\bf x})=0\), where \({\bf x}\equiv\{\mathrm{geometry}\}\) and \({\bf F}\) is defined in dforce() . More...

Modules
module	newtontime
	timing of Newton iterations

Functions/Subroutines
subroutine	newton (NGdof, position, ihybrd)
	Employs Newton method to find \({\bf F}({\bf x})=0\), where \({\bf x}\equiv\{\mathrm{geometry}\}\) and \({\bf F}\) is defined in dforce() . More...
subroutine	writereadgf (readorwrite, NGdof, ireadhessian)
	read or write force-derivative matrix .ext.sp.DF More...
subroutine	fcn1 (NGdof, xx, fvec, irevcm)
	Objective to be given to the Newton solver, using only function values. More...
subroutine	fcn2 (NGdof, xx, fvec, fjac, Ldfjac, irevcm)
	Objective to be given to the Newton solver, using function values and derivatives. More...

Variables
integer	newtontime::nfcalls
	number of calls to get function values (?)
integer	newtontime::ndcalls
	number of calls to get derivative values (?)
real	newtontime::lastcpu
	last CPU that called this (?)

Detailed Description

Employs Newton method to find \({\bf F}({\bf x})=0\), where \({\bf x}\equiv\{\mathrm{geometry}\}\) and \({\bf F}\) is defined in dforce() .