def sort_mo(self, caslst, mo_coeff=None, base=1):
if mo_coeff is None: mo_coeff = self.mo_coeff
return addons.sort_mo(self, mo_coeff, caslst, base)
print(emc - -3.62638367550087)
mol.atom = [
['O', ( 0., 0. , 0. )],
['H', ( 0., -0.757, 0.587)],
['H', ( 0., 0.757 , 0.587)],]
mol.basis = {'H': 'cc-pvdz',
'O': 'cc-pvdz',}
mol.build()
m = scf.RHF(mol)
ehf = m.scf()
mc = CASSCF(m, 6, 4)
mc.fcisolver = pyscf.fci.solver(mol)
mc.verbose = 4
mo = addons.sort_mo(mc, m.mo_coeff, (3,4,6,7,8,9), 1)
emc = mc.mc1step(mo)[0]
print(ehf, emc, emc-ehf)
#-76.0267656731 -76.0873922924 -0.0606266193028
print(emc - -76.0873923174, emc - -76.0926176464)
mc = CASSCF(m, 6, (3,1))
mo = addons.sort_mo(mc, m.mo_coeff, (3,4,6,7,8,9), 1)
#mc.fcisolver = pyscf.fci.direct_spin1
mc.fcisolver = pyscf.fci.solver(mol, False)
mc.verbose = 4
emc = mc.mc1step(mo)[0]
#mc.analyze()
print(emc - -75.7155632535814)
mc.internal_rotation = True
mol.atom = [
['O', ( 0., 0. , 0. )],
['H', ( 0., -0.757, 0.587)],
['H', ( 0., 0.757 , 0.587)],]
mol.basis = {'H': 'cc-pvdz',
'O': 'cc-pvdz',}
mol.charge = 1
mol.spin = 1
mol.build()
m = scf.UHF(mol)
ehf = m.scf()
mc = mc1step_uhf.CASSCF(m, 4, (2,1))
mc.verbose = 4
mo = addons.sort_mo(mc, m.mo_coeff, (3,4,6,7), 1)
emc = mc.mc2step(mo)[0]
print(ehf, emc, emc-ehf)
print(emc - -75.5644202701263, emc - -75.573930418500652,
emc - -75.574137883405612, emc - -75.648547447838951)
mc = mc1step_uhf.CASSCF(m, 4, (2,1))
mc.verbose = 4
emc = mc.mc2step()[0]
print(ehf, emc, emc-ehf)
print(emc - -75.5644202701263, emc - -75.573930418500652,
emc - -75.574137883405612, emc - -75.648547447838951)
['H', ( 0.,-0.5 ,-0. )],
['H', ( 0.,-0. ,-1. )],
['H', ( 1.,-0.5 , 0. )],
['H', ( 0., 1. , 1. )],
]
mol.basis = {'H': 'sto-3g'}
mol.charge = 1
mol.spin = 1
mol.build()
m = scf.UHF(mol)
ehf = m.scf()
mc = CASSCF(m, 4, (2,1))
#mo = m.mo_coeff
mo = addons.sort_mo(mc, m.mo_coeff, [(3,4,5,6),(3,4,6,7)], 1)
emc = kernel(mc, mo, micro=4, verbose=4)[1]
print(ehf, emc, emc-ehf)
print(emc - -2.9782774463926618)
mol.atom = [
['O', ( 0., 0. , 0. )],
['H', ( 0., -0.757, 0.587)],
['H', ( 0., 0.757 , 0.587)],]
mol.basis = {'H': 'cc-pvdz',
'O': 'cc-pvdz',}
mol.charge = 1
mol.spin = 1
mol.build()
def sort_mo(self, caslst, mo_coeff=None, base=1):
'''Select active space. See also :func:`pyscf.mcscf.addons.sort_mo`
'''
if mo_coeff is None: mo_coeff = self.mo_coeff
return addons.sort_mo(self, mo_coeff, caslst, base)
['H', ( 0.,-0.5 ,-0. )],
['H', ( 0.,-0. ,-1. )],
['H', ( 1.,-0.5 , 0. )],
['H', ( 0., 1. , 1. )],
]
mol.basis = {'H': 'sto-3g'}
mol.charge = 1
mol.spin = 1
mol.build()
m = scf.UHF(mol)
ehf = m.scf()
mc = CASSCF(m, 4, (2,1))
#mo = m.mo_coeff
mo = addons.sort_mo(mc, m.mo_coeff, [(3,4,5,6),(3,4,6,7)], 1)
emc = kernel(mc, mo, verbose=4)[1]
print(ehf, emc, emc-ehf)
print(emc - -2.9782774463926618)
mol.atom = [
['O', ( 0., 0. , 0. )],
['H', ( 0., -0.757, 0.587)],
['H', ( 0., 0.757 , 0.587)],]
mol.basis = {'H': 'cc-pvdz',
'O': 'cc-pvdz',}
mol.symmetry = 1
mol.charge = 1
mol.spin = 1
mol.build()
def sort_mo(self, caslst, mo_coeff=None, base=1):
from pyscf.mcscf import addons
if mo_coeff is None: mo_coeff = self.mo_coeff
return addons.sort_mo(self, mo_coeff, caslst, base)
def sort_mo(self, caslst, mo_coeff=None, base=1):
from pyscf.mcscf import addons
if mo_coeff is None: mo_coeff = self.mo_coeff
return addons.sort_mo(self, mo_coeff, caslst, base)
from pyscf.mcscf import addons
mol = gto.Mole()
mol.atom = [
['O', ( 0., 0. , 0. )],
['H', ( 0., -0.757, 0.587)],
['H', ( 0., 0.757 , 0.587)],]
mol.basis = {'H': 'cc-pvdz',
'O': 'cc-pvdz',}
mol.build()
m = scf.RHF(mol)
ehf = m.scf()
mc = density_fit(mcscf.CASSCF(m, 6, 4))
mc.verbose = 4
mo = addons.sort_mo(mc, m.mo_coeff, (3,4,6,7,8,9), 1)
emc = mc.kernel(mo)[0]
print(ehf, emc, emc-ehf)
#-76.0267656731 -76.0873922924 -0.0606266193028
print(emc - -76.0873923174, emc - -76.0926176464)
mc = density_fit(mcscf.CASSCF(m, 6, (3,1)))
mc.verbose = 4
emc = mc.mc2step(mo)[0]
print(emc - -75.7155632535814)
mf = scf.density_fit(m)
mf.kernel()
#mc = density_fit(mcscf.CASSCF(mf, 6, 4))
#mc = mcscf.CASSCF(mf, 6, 4)
mc = mcscf.DFCASSCF(mf, 6, 4)
def sort_mo(self, caslst, mo_coeff=None, base=1):
'''Select active space. See also :func:`pyscf.mcscf.addons.sort_mo`
'''
if mo_coeff is None: mo_coeff = self.mo_coeff
return addons.sort_mo(self, mo_coeff, caslst, base)
def sort_mo(self, caslst, mo_coeff=None, base=1):
if mo_coeff is None: mo_coeff = self.mo_coeff
return addons.sort_mo(self, mo_coeff, caslst, base)
