def run(**extra):
res = molsturm.hartree_fock(water,
basis_type="gaussian/libint",
basis_set_name="def2-svp",
**extra)
molsturm.print_convergence_summary(res)
molsturm.print_energies(res)
molsturm.print_mo_occupation(res)
molsturm.print_quote(res)
return res
def run_matrix_free(system, basis, extra={}):
params = molsturm.ScfParameters()
params.system = system
params.basis = basis
params["guess/method"] = "random"
params["guess/eigensolver/method"] = "arpack"
params["scf/eigensolver/method"] = "arpack"
params["scf/n_eigenpairs"] = 2 * (basis.size // 2)
params.update(extra)
res = molsturm.self_consistent_field(params)
molsturm.print_convergence_summary(res)
molsturm.print_energies(res)
molsturm.print_mo_occupation(res)
molsturm.print_quote(res)
return res
def main():
carbon = molsturm.System("c")
carbon.multiplicity = 3
params = molsturm.ScfParameters()
params.system = carbon
params.basis = molsturm.construct_basis("sturmian/atomic/cs_reference_pc",
params.system, k_exp=3.3, n_max=4,
l_max=3)
params["scf/eigensolver/method"] = "lapack"
params["scf/print_iterations"] = True
params["guess/eigensolver/method"] = "lapack"
res = molsturm.self_consistent_field(params)
molsturm.print_convergence_summary(res)
molsturm.print_energies(res)
molsturm.print_mo_occupation(res)
molsturm.print_quote(res)
return res
## GNU General Public License for more details.
##
## You should have received a copy of the GNU General Public License
## along with molsturm. If not, see <http://www.gnu.org/licenses/>.
##
## ---------------------------------------------------------------------
## vi: tabstop=2 shiftwidth=2 softtabstop=2 expandtab
import molsturm
import molsturm.posthf
sys = molsturm.System(["beryllium"], [[0, 0, 0]])
bas = molsturm.construct_basis("sturmian/atomic",
sys,
k_exp=2.1,
n_max=11,
l_max=0,
backend="cs_reference_pc")
res = molsturm.hartree_fock(sys, bas, conv_tol=1e-10, print_iterations=True)
molsturm.print_convergence_summary(res)
molsturm.print_energies(res)
molsturm.print_mo_occupation(res)
print()
res_adc = molsturm.posthf.mp2(res)
print("MP2 energy", res_adc["energy_mp2"])
print("tot energy", res_adc["energy_ground_state"])
molsturm.print_quote(res)