48 lines
1.1 KiB
Python
48 lines
1.1 KiB
Python
import n2v
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import psi4
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H2O = psi4.geometry(
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"""
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0 1
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O 0.000000 0.000000 0.000000
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H 0.757459 0.586790 0.000000
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H -0.757459 0.586790 0.000000
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noreorient
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nocom
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units bohr
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symmetry c1
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""" )
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#n2v is driven by psi4's reference option. Make sure you set it accordingly.
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psi4.set_options({"reference" : "rhf"})
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#Perform a calculation for a target density.
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#Remember that for post scf calculations, Psi4 does not update the density.
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#Thus make sure you obtain something like a dipole in order to do so.
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e, wfn = psi4.properties("ccsd/cc-pvtz", return_wfn=True, properties=["dipole"], molecule=H2O)
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#Define inverter objects for each molcule. Simply use the wnf object from psi4 as an argument.
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ine = n2v.Inverter()
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ine.set_system(H2O, "cc-pvtz",wfn=wfn)
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ine.from_wfn(wfn)
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# how to change the increase lambda
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start = 1
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stop = 1000
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step = 2
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lam_list = []
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lam = start
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for i in range(int(start), int(stop), int(step)):
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lam_list.append(i)
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# do zmp
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ine.invert("zmp", guide_components='fermi_amaldi', opt_max_iter=2000, opt_tol=1e-7, zmp_mixing=0, print_scf=False,
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lambda_list=lam_list)
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print(ine)
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