Permalink
Cannot retrieve contributors at this time
Name already in use
A tag already exists with the provided branch name. Many Git commands accept both tag and branch names, so creating this branch may cause unexpected behavior. Are you sure you want to create this branch?
pyscf/examples/geomopt/01-geomeTRIC.py
Go to fileThis commit does not belong to any branch on this repository, and may belong to a fork outside of the repository.
66 lines (54 sloc)
1.54 KB
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
#!/usr/bin/env python | |
''' | |
Use geomeTRIC library to optimize the molecular geometry. | |
''' | |
from pyscf import gto, scf | |
from pyscf.geomopt.geometric_solver import optimize | |
mol = gto.M(atom='N 0 0 0; N 0 0 1.2', basis='ccpvdz') | |
mf = scf.RHF(mol) | |
# | |
# geometry optimization for HF. There are two entries to invoke the geomeTRIC | |
# optimization | |
# | |
# method 1: import the optimize function from pyscf.geomopt.geometric_solver | |
mol_eq = optimize(mf) | |
print(mol_eq.atom_coords()) | |
# method 2: create the optimizer from Gradients class | |
mol_eq = mf.Gradients().optimizer(solver='geomeTRIC').kernel() | |
# | |
# geometry optimization for CASSCF | |
# | |
from pyscf import mcscf | |
mf = scf.RHF(mol) | |
mc = mcscf.CASSCF(mf, 4, 4) | |
conv_params = { | |
'convergence_energy': 1e-4, # Eh | |
'convergence_grms': 3e-3, # Eh/Bohr | |
'convergence_gmax': 4.5e-3, # Eh/Bohr | |
'convergence_drms': 1.2e-2, # Angstrom | |
'convergence_dmax': 1.8e-2, # Angstrom | |
} | |
# method 1 | |
mol_eq = optimize(mc, **conv_params) | |
# method 2 | |
mol_eq = mc.Gradients().optimizer(solver='geomeTRIC').kernel(conv_params) | |
# | |
# geometry optimization for DFT, MP2, CCSD | |
# | |
mol = gto.M(atom=''' | |
C 1.1879 -0.3829 0.0000 | |
C 0.0000 0.5526 0.0000 | |
O -1.1867 -0.2472 0.0000 | |
H -1.9237 0.3850 0.0000 | |
H 2.0985 0.2306 0.0000 | |
H 1.1184 -1.0093 0.8869 | |
H 1.1184 -1.0093 -0.8869 | |
H -0.0227 1.1812 0.8852 | |
H -0.0227 1.1812 -0.8852 | |
''', basis='3-21g') | |
mf = mol.RKS(xc='pbe,') | |
mol1 = optimize(mf) | |
mymp2 = mol.MP2() | |
mol1 = optimize(mymp2) | |
mycc = mol.CCSD() | |
mol1 = optimize(mycc) |