Exemple #1
0
        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]
Exemple #2
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#!/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())
Exemple #3
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#

"""
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()
Exemple #4
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'''
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()