esipy.readfchk

Module Contents

Classes

FchkReader
Mole2	Builds a PySCF Mole object from a Gaussian FCHK file.
MeanField2	Builds a PySCF MeanField object from a Gaussian FCHK file.
FchkMolecule

Functions

_get_reader(path)
read_from_fchk(to_read, path)
read_list_from_fchk(start, path)
read_level_theory(path)
read_atomic_symbols(z)
make_basis(mf)	Generate a PySCF-compatible basis dict from a PySCF-derived FCHK object.
readfchk(path)	Convenience function to read FCHK and return Mole2 and MeanField2 objects.

Attributes

_readers

esipy.readfchk._readers

class esipy.readfchk.FchkReader(path)

find_first(prefix)

read_list(start, count=None)

esipy.readfchk._get_reader(path)

esipy.readfchk.read_from_fchk(to_read, path)

esipy.readfchk.read_list_from_fchk(start, path)

esipy.readfchk.read_level_theory(path)

esipy.readfchk.read_atomic_symbols(z)

class esipy.readfchk.Mole2(path)

Builds a PySCF Mole object from a Gaussian FCHK file.

build(*args, **kwargs)

Finalize the PySCF Mole construction. Calculates integrals setup (_bas, _env) and returns self.

atom_coords()

atom_symbol(i)

aoslice_by_atom(ao_loc=None)

ao_loc_nr()

intor(intor_name, comp=1)

intor_symmetric(intor_name, comp=1)

bas_atom(ib)

bas_angular(ib)

bas_nctr(ib)

atom_nelec_core(ia)

atom_pure_symbol(ia)

nao_nr()

copy()

has_ecp()

_add_suffix(intor)

class esipy.readfchk.MeanField2(path, mole2)

Builds a PySCF MeanField object from a Gaussian FCHK file.

Parameters

mole2 (Mole2) –

make_rdm1(ao_repr=True)

get_ovlp()

bas_len(ib)

class esipy.readfchk.FchkMolecule(path)

esipy.readfchk.make_basis(mf)

Generate a PySCF-compatible basis dict from a PySCF-derived FCHK object. Output format: {‘C’: [[l, [exp, c1, c2…], …], …], …}

esipy.readfchk.readfchk(path)

Convenience function to read FCHK and return Mole2 and MeanField2 objects.