Commit 2f43babd authored by hebrewsnabla's avatar hebrewsnabla
Browse files

update frag

parent 70084506
......@@ -2,13 +2,13 @@ from pyscf import gto
import radii
def from_frag(xyz, frags, chgs, spins, gjfhead='', scrfhead='', gjfname='', basis=None, wfnpath=None):
mol = gto.Mole()
mol.atom = xyz
# mol = gto.Mole()
# mol.atom = xyz
# mol.basis = bas
mol.verbose = 1
mol.build()
guess_frag(mol, frags, chgs, spins, gjfhead.lstrip('\n'), scrfhead, gjfname, basis, wfnpath)
# mol.verbose = 1
# mol.build()
#
guess_frag(xyz, frags, chgs, spins, gjfhead.lstrip('\n'), scrfhead, gjfname, basis, wfnpath)
def spin_p2g(spin):
if spin>0:
......@@ -19,7 +19,7 @@ def spin_p2g(spin):
def guess_frag(mol, frags, chgs, spins, gjfhead, scrfhead, gjfname, basis, wfnpath):
def guess_frag(xyz, frags, chgs, spins, gjfhead, scrfhead, gjfname, basis, wfnpath):
'''
frags: e.g. [[1], [2]] for N2
chgs: e.g. [0, 0] for N2
......@@ -27,7 +27,7 @@ def guess_frag(mol, frags, chgs, spins, gjfhead, scrfhead, gjfname, basis, wfnpa
'''
#mol.build()
print('**** generating fragments ****')
atom = mol.format_atom(mol.atom, unit=1)
atom = gto.format_atom(xyz, unit=1)
#print(atom)
#fraga, fragb = frags
#chga, chgb = chgs
......
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