src.psi4io.RDVR3_Psi4 Class Reference

Subclass of Target for R-DVR3 grid fitting. More...

Inheritance diagram for src.psi4io.RDVR3_Psi4:

Collaboration diagram for src.psi4io.RDVR3_Psi4:

Public Member Functions
def	__init__ (self, options, tgt_opts, forcefield)
def	indicate (self)
def	submit_jobs (self, mvals, AGrad=True, AHess=True)
	Create a grid file and a psi4 input file in the absolute path and submit it to the work queue. More...
def	driver (self, mvals, d)
def	get (self, mvals, AGrad=False, AHess=False)
	LPW 04-17-2013. More...

Public Attributes
	objfiles
	Which parameters are differentiated? More...
	objvals
	elements
	molecules
	callderivs
	factor
	bidirect
	tdir
	objd
	gradd
	hdiagd
	objective

Detailed Description

Subclass of Target for R-DVR3 grid fitting.

Main features:

• Multiple molecules are treated as a single target.
• R-DVR3 can only print out the objective function, it cannot print out the residual vector.
• We should be smart enough to mask derivatives.

Definition at line 303 of file psi4io.py.

Constructor & Destructor Documentation

__init__()

def src.psi4io.RDVR3_Psi4.__init__	(		self,
			options,
			tgt_opts,
			forcefield
	)

Definition at line 306 of file psi4io.py.

Member Function Documentation

driver()

def src.psi4io.RDVR3_Psi4.driver	(		self,
			mvals,
			d
	)

Definition at line 419 of file psi4io.py.

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get()

def src.psi4io.RDVR3_Psi4.get	(		self,
			mvals,
			AGrad = False,
			AHess = False
	)

LPW 04-17-2013.

This subroutine builds the objective function from Psi4.

Parameters

[in]	mvals	Mathematical parameter values
[in]	AGrad	Switch to turn on analytic gradient
[in]	AHess	Switch to turn on analytic Hessian

Returns

Answer Contribution to the objective function

Definition at line 456 of file psi4io.py.

indicate()

def src.psi4io.RDVR3_Psi4.indicate

(

self

)

Definition at line 346 of file psi4io.py.

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submit_jobs()

def src.psi4io.RDVR3_Psi4.submit_jobs	(		self,
			mvals,
			AGrad = True,
			AHess = True
	)

Create a grid file and a psi4 input file in the absolute path and submit it to the work queue.

Definition at line 355 of file psi4io.py.

Member Data Documentation

bidirect

src.psi4io.RDVR3_Psi4.bidirect

Definition at line 318 of file psi4io.py.

callderivs

src.psi4io.RDVR3_Psi4.callderivs

Definition at line 316 of file psi4io.py.

elements

src.psi4io.RDVR3_Psi4.elements

Definition at line 314 of file psi4io.py.

factor

src.psi4io.RDVR3_Psi4.factor

Definition at line 317 of file psi4io.py.

gradd

src.psi4io.RDVR3_Psi4.gradd

Definition at line 466 of file psi4io.py.

hdiagd

src.psi4io.RDVR3_Psi4.hdiagd

Definition at line 467 of file psi4io.py.

molecules

src.psi4io.RDVR3_Psi4.molecules

Definition at line 315 of file psi4io.py.

objd

src.psi4io.RDVR3_Psi4.objd

Definition at line 465 of file psi4io.py.

objective

src.psi4io.RDVR3_Psi4.objective

Definition at line 542 of file psi4io.py.

objfiles

src.psi4io.RDVR3_Psi4.objfiles

Which parameters are differentiated?

Definition at line 312 of file psi4io.py.

objvals

src.psi4io.RDVR3_Psi4.objvals

Definition at line 313 of file psi4io.py.

tdir

src.psi4io.RDVR3_Psi4.tdir

Definition at line 359 of file psi4io.py.

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

• psi4io.py