yield i, min(i + step, end)
if __name__ == '__main__':
from pyscf import scf
from pyscf import gto
from pyscf import mp
mol = gto.M(
verbose=1,
#output = 'out_h2o',
atom='''
o 0 0 0
o 0 0 1.20752
''',
basis={
'H': gto.uncontract_basis(gto.basis.load('321g', 'H')),
'O': gto.uncontract_basis(gto.basis.load('321g', 'O')),
},
#light_speed = 10
)
#----------------------------------------------
# DC
#----------------------------------------------
mf = scf.DHF(mol)
mf.conv_tol = 1e-14
print(mf.scf()) # -75.640153125
_tmpfile = tempfile.NamedTemporaryFile()
erifile = _tmpfile.name
nmo = mf.mo_coeff.shape[1]
#!/usr/bin/env python
#
# Author: Qiming Sun <*****@*****.**>
#
'''
Enable Breit Gaunt interaction for Dirac-Hartree-Fock solver
'''
from pyscf import gto, scf
mol = gto.M(
verbose=5,
atom='''
Cl 0 0 0
H 0 1.9 0''',
basis={
'Cl': gto.uncontract_basis(gto.basis.load('ccpvdz', 'Cl')),
'H': 'ccpvdz'
},
)
mf = scf.DHF(mol)
print('E(Dirac-Coulomb) = %.15g, ref = -461.443188093533' % mf.kernel())
mf.with_gaunt = True
print('E(Dirac-Coulomb-Gaunt) = %.15g, ref = -461.326149787363' % mf.kernel())
mf.with_breit = True
print('E(Dirac-Coulomb-Breit) = %.15g, ref = -461.334922770344' % mf.kernel())
#
"""
Dirac-Hartree-Fock without time-reversal Kramers pair
"""
from pyscf import gto, scf, lib
mol = gto.M(
atom="""
Cl 0 0 0
H 0 1.9 0""",
basis="ccpvdz",
)
mf = scf.DHF(mol)
mf.kernel()
#
# Uncontract basis of Cl, keep basis of H contracted
#
mol = gto.M(
atom="""
Cl 0 0 0
H 0 1.9 0""",
basis={"Cl": gto.uncontract_basis(gto.basis.load("ccpvdz", "Cl")), "H": "ccpvdz"},
)
lib.param.LIGHT_SPEED = 90.0 # Change light speed globally
mf = scf.DHF(mol)
mf.kernel()
'''
Dirac-Hartree-Fock without time-reversal Kramers pair
'''
from pyscf import gto, scf
mol = gto.M(
atom = '''
Cl 0 0 0
H 0 1.9 0''',
basis = 'ccpvdz',
)
mf = scf.DHF(mol)
mf.kernel()
#
# Uncontract basis of Cl, keep basis of H contracted
#
mol = gto.M(
atom = '''
Cl 0 0 0
H 0 1.9 0''',
basis = {'Cl': gto.uncontract_basis(gto.basis.load('ccpvdz', 'Cl')),
'H' : 'ccpvdz'},
light_speed = 90.
)
mf = scf.DHF(mol)
mf.kernel()