lassi-lpdft example

examples/laspdft/lassi_lpdft.py

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+from pyscf import gto, scf, mcscf, lib, mcpdft, mrpt
+from pyscf.mcscf import avas
+
+
+mol = gto.Mole()
+mol.atom='''
+C -4.788725 -0.244718 0.223333
+C -3.468433 0.436990 0.079656
+C -2.294480 -0.473906 0.223333
+H -5.702709 0.237458 -0.108372
+H -4.878379 -1.170292 0.783591
+H -3.392370 1.264779 0.826658
+H -3.419456 0.970001 -0.885351
+H -1.307931 -0.166365 -0.108372
+H -2.375000 -1.400320 0.783591
+'''
+
+mol.charge = 0
+mol.spin = 2
+mol.basis = 'cc-pvdz'
+mol.verbose = 4
+mol.max_memory = 100000
+mol.build()
+
+mf = scf.RHF(mol).density_fit()
+mf.conv_tol=1e-12
+mf.max_cycle = 200
+mf.kernel()
+
+from mrh.my_pyscf.mcscf.lasscf_o0 import LASSCF
+from mrh.my_pyscf.tools.molden import from_lasscf
+from mrh.my_pyscf import lassi
+from mrh.my_pyscf import mcpdft
+
+las = LASSCF(mf,(2,2),((1, 0),(0, 1)),spin_sub=(2,2))
+mo_coeff = las.localize_init_guess (([0], [2]))
+las = lassi.spaces.spin_shuffle (las)
+las.max_cycle_macro=1
+las.weights = [1.0/las.nroots,]*las.nroots
+las.kernel(mo_coeff)
+
+las = lassi.spaces.all_single_excitations(las)
+las.lasci_()
+
+lsi = lassi.LASSI(las)
+lsi.kernel()
+
+mc = mcpdft.LASSI(lsi,'tPBE', (2,2),((1, 0),(1, 0)),spin_sub=(2,2))
+mc=mc.multi_state()
+mc.kernel()
+
+