pyscf.pbc.gto.basis package

Submodules

pyscf.pbc.gto.basis.parse_cp2k module

parse CP2K format

pyscf.pbc.gto.basis.parse_cp2k.load(basisfile, symb, optimize=False)[source]
pyscf.pbc.gto.basis.parse_cp2k.parse(string, optimize=False)[source]

Parse the basis text which is in CP2K format, return an internal basis format which can be assigned to Mole.basis Lines started with # are ignored.

pyscf.pbc.gto.basis.parse_cp2k.search_seg(basisfile, symb)[source]

pyscf.pbc.gto.basis.split_BASIS_MOLOPT module

pyscf.pbc.gto.basis.split_BASIS_MOLOPT.main()[source]

pyscf.pbc.gto.basis.split_GTH_BASIS_SETS module

pyscf.pbc.gto.basis.split_GTH_BASIS_SETS.main()[source]

pyscf.pbc.gto.basis.split_HFX_BASIS module

pyscf.pbc.gto.basis.split_HFX_BASIS.main()[source]

Module contents

pyscf.pbc.gto.basis.load(file_or_basis_name, symb, optimize=False)[source]

Convert the basis of the given symbol to internal format

Args:
file_or_basis_namestr

Case insensitive basis set name. Special characters will be removed.

symbstr

Atomic symbol, Special characters will be removed.

Examples:

Load DZVP-GTH of carbon

>>> cell = gto.Cell()
>>> cell.basis = {'C': load('gth-dzvp', 'C')}
pyscf.pbc.gto.basis.parse(string, optimize=False)[source]

Parse the basis text in CP2K format, return an internal basis format which can be assigned to Cell.basis

Args:

string : Blank linke and the lines of “BASIS SET” and “END” will be ignored

Examples:

>>> cell = gto.Cell()
>>> cell.basis = {'C': gto.basis.parse("""
... C DZVP-GTH
...   2
...   2  0  1  4  2  2
...         4.3362376436   0.1490797872   0.0000000000  -0.0878123619   0.0000000000
...         1.2881838513  -0.0292640031   0.0000000000  -0.2775560300   0.0000000000
...         0.4037767149  -0.6882040510   0.0000000000  -0.4712295093   0.0000000000
...         0.1187877657  -0.3964426906   1.0000000000  -0.4058039291   1.0000000000
...   3  2  2  1  1
...         0.5500000000   1.0000000000
... #
... """)}