PyFockCI/input.py at master · shannonhouck/PyFockCI · GitHub

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import os
import psi4
import numpy as np
import sf_ip_ea
from sf_ip_ea import fock_ci
from sf_ip_ea import bloch
import numpy as np
import numpy.linalg as LIN
import pickle

n2_7 = psi4.core.Molecule.from_string("""
 0 7
N 0 0 0
N 0 0 1.5
symmetry c1
""")

options = {"BASIS": "6-31G*", "DF_BASIS_SCF": "rimp2-vdz",
           'e_convergence': 1e-10, 'd_convergence': 1e-10,
           'reference': 'rohf', 'scf_type': 'direct',
           'guess': 'sad'}
sf_options = {'SF_DIAG_METHOD': 'DAVIDSON', 'AUX_BASIS_NAME': 'rimp2-vdz',
              'NUM_ROOTS': 7, 'INTEGRAL_TYPE': 'df'}
'''

options = {"BASIS": "cc-pvdz",
           'e_convergence': 1e-10, 'd_convergence': 1e-10,
           'reference': 'rohf', 'scf_type': 'direct',
           'guess': 'sad'}
sf_options = {'SF_DIAG_METHOD': 'DAVIDSON',
              'NUM_ROOTS': 7}
'''

wfn = fock_ci( 1, 1, n2_7, conf_space="h,p", ref_opts=options, sf_opts=sf_options)

'''
options = {"basis": "cc-pvtz", "BASIS_GUESS": "sto-3g", 'e_convergence': 1e-10, 'd_convergence': 1e-10, 'scf_type': 'direct', 'guess': 'gwh', 'reference': 'rohf'}
sf_options = {'SF_DIAG_METHOD': 'DO_MATRIX', 'NUM_ROOTS': 2}

psi4.set_options(options)
e, psi4_wfn = psi4.energy('scf', molecule=n2_7, return_wfn=True)
'''

'''
#wfn = fock_ci( 1, 1, n2_7, conf_space="", ref_opts=options, sf_opts=sf_options)
C = psi4.core.Matrix.to_array(psi4_wfn.Ca())
ras1 = psi4_wfn.doccpi()[0]
ras2 = psi4_wfn.soccpi()[0]
ras1_C = C[:, :ras1]
ras2_C = C[:, ras1:ras1+ras2]
ras3_C = C[:, ras1+ras2:]
loc = psi4.core.Localizer.build('BOYS', psi4_wfn.basisset(),
          psi4.core.Matrix.from_array(ras2_C))
loc.localize()
U = psi4.core.Matrix.to_array(loc.U, copy=True)
# write localized orbitals to wfn and molden
C_full_loc = psi4.core.Matrix.from_array(np.column_stack((ras1_C,
                 psi4.core.Matrix.to_array(loc.L), ras3_C)))
psi4_wfn.Ca().copy(C_full_loc)
psi4_wfn.Cb().copy(C_full_loc)

psi4.molden(psi4_wfn, 'localized')

sf_options.update({'READ_PSI4_WFN': True, 'PSI4_WFN': psi4_wfn, 'SF_DIAG_OPTS': 'DO_MATRIX'})
wfn = fock_ci( 1, 1, n2_7, conf_space="", ref_opts=options, sf_opts=sf_options)

print(wfn.H)

np.set_printoptions(threshold=np.inf, linewidth=100000)
#J = bloch.do_bloch(wfn, 2, site_list_orbs=[[5,6,9], [7,8,10]], skip_localization=True)
#J = bloch.do_bloch(wfn, 2, site_list_orbs=[[4,5,8], [6,7,9]], skip_localization=True)
J = bloch.do_bloch(wfn, 2, site_list=[0, 1])

np.set_printoptions(precision=12)
print("J")
print(J)
print("J")
print(219474.63 *J)

#heis = heisenberg.heis_ham()
#heis.do_heisenberg([1,1,1], J)
#heis.print_roots()

"""

'''