src.psi4io.THCDF_Psi4 Class Reference

Inheritance diagram for src.psi4io.THCDF_Psi4:

Collaboration diagram for src.psi4io.THCDF_Psi4:

Public Member Functions
def	__init__ (self, options, tgt_opts, forcefield)
def	prepare_temp_directory (self, options, tgt_opts)
def	indicate (self)
def	write_nested_destroy (self, fnm, linedestroy)
def	driver (self)

Public Attributes
	Molecules
	throw_outs
	Elements
	GBSfnm
	Psi4 basis set file. More...
	DATfnm
	Psi4 input file for calculation of linear dependencies This is actually a file in 'forcefield' until we can figure out a better system. More...
	MP2_Energy
	Actually run PSI4. More...
	DF_Energy

Detailed Description

Definition at line 101 of file psi4io.py.

Constructor & Destructor Documentation

__init__()

def src.psi4io.THCDF_Psi4.__init__	(		self,
			options,
			tgt_opts,
			forcefield
	)

Definition at line 103 of file psi4io.py.

Member Function Documentation

driver()

def src.psi4io.THCDF_Psi4.driver

(

self

)

Definition at line 179 of file psi4io.py.

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indicate()

def src.psi4io.THCDF_Psi4.indicate

(

self

)

Definition at line 159 of file psi4io.py.

prepare_temp_directory()

def src.psi4io.THCDF_Psi4.prepare_temp_directory	(		self,
			options,
			tgt_opts
	)

Definition at line 148 of file psi4io.py.

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write_nested_destroy()

def src.psi4io.THCDF_Psi4.write_nested_destroy	(		self,
			fnm,
			linedestroy
	)

Definition at line 164 of file psi4io.py.

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Member Data Documentation

DATfnm

src.psi4io.THCDF_Psi4.DATfnm

Psi4 input file for calculation of linear dependencies This is actually a file in 'forcefield' until we can figure out a better system.

Definition at line 144 of file psi4io.py.

DF_Energy

src.psi4io.THCDF_Psi4.DF_Energy

Definition at line 245 of file psi4io.py.

Elements

src.psi4io.THCDF_Psi4.Elements

Definition at line 121 of file psi4io.py.

GBSfnm

src.psi4io.THCDF_Psi4.GBSfnm

Psi4 basis set file.

Definition at line 137 of file psi4io.py.

Molecules

src.psi4io.THCDF_Psi4.Molecules

Definition at line 109 of file psi4io.py.

MP2_Energy

src.psi4io.THCDF_Psi4.MP2_Energy

Actually run PSI4.

Read in the commented linindep.gbs file and ensure that these same lines are commented in the new .gbs file Now build a "Frankenstein" .gbs file composed of the original .gbs file but with data from the linindep.gbs file!

Definition at line 243 of file psi4io.py.

throw_outs

src.psi4io.THCDF_Psi4.throw_outs

Definition at line 110 of file psi4io.py.

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

• psi4io.py