# Load or generate active orbital guess # -------------------------------------------------------------------------------------------------------------------- c2h4n4_dmet = dmet(myInts, fraglist, **my_kwargs) c2h4n4_dmet.generate_frag_cas_guess(mf.mo_coeff, caslst=CASlist, force_imp=active_first, confine_guess=(not active_first)) # Calculation # -------------------------------------------------------------------------------------------------------------------- return c2h4n4_dmet dr_nn = 3.0 mol = struct(dr_nn, dr_nn, '6-31g', symmetry=False) mol.verbose = lib.logger.DEBUG mol.output = '/dev/null' mol.spin = 8 mol.build() mf = scf.RHF(mol).run() dmet = build(mf, 1, -1, active_first=True) dmet.conv_tol_grad = 1e-6 e_tot = dmet.doselfconsistent() def tearDownModule(): global mol, mf, dmet mol.stdout.close() dmet.lasci_log.close() del mol, mf, dmet
from pyscf import gto, scf, lib, df from c2h4n4_struct import structure as struct from mrh.my_pyscf.mcscf.lasscf_o0 import LASSCF lib.logger.TIMER_LEVEL = lib.logger.INFO mol = struct(3.0, 3.0, 'cc-pvtz', symmetry=False) mol.verbose = lib.logger.INFO mol.output = 'debug_tz_df_o0.log' mol.build() my_aux = df.aug_etb(mol) mf = scf.RHF(mol).density_fit(auxbasis=my_aux).run() # 1. Diamagnetic singlet ''' The constructor arguments are 1) SCF object 2) List or tuple of ncas for each fragment 3) List or tuple of nelec for each fragment A list or tuple of total-spin multiplicity is supplied in "spin_sub".''' las = LASSCF(mf, (4, 4), (4, 4), spin_sub=(1, 1)) ''' The class doesn't know anything about "fragments" at all. The active space is only "localized" provided one offers an initial guess for the active orbitals that is localized. That is the purpose of the localize_init_guess function. It requires a sequence of sequence of atom numbers, and it projects the orbitals in the ncore:nocc columns into the space of those atoms' AOs. The orbitals in the range ncore:ncore+ncas_sub[0] are the first active subspace, those in the range ncore+ncas_sub[0]:ncore+sum(ncas_sub[:2]) are the second active subspace, and so on.''' frag_atom_list = (list(range(3)), list(range(7, 10)))
import numpy as np from scipy import linalg from pyscf import gto, scf, lib, mcscf from pyscf.tools import molden from mrh.my_pyscf.fci import csf_solver from mrh.my_pyscf.mcscf.lasscf_o0 import LASSCF from mrh.my_pyscf.mcscf import lassi from c2h4n4_struct import structure as struct mol = struct (3.0, 3.0, '6-31g') mol.symmetry = 'Cs' mol.output = 'c2h4n4_631g.log' mol.verbose = lib.logger.INFO mol.build () mf = scf.RHF (mol).run () # SA-LASSCF object # The first positional argument of "state_average" is the orbital weighting function # Note that there are four states and two fragments and the weights sum to 1 # "Spins" is neleca - nelecb (= 2m for the sake of being an integer) # "Smults" is the desired local spin quantum *MULTIPLICITY* (2s+1) # "Wfnsyms" can also be the names of the irreps but I got lazy # "Charges" modifies the number of electrons in ncas_sub (third argument of LASSCF constructor) # For fragment i in state j: # neleca = (sum(las.ncas_sub[i]) - charges[j][i] + spins[j][i]) / 2 # nelecb = (sum(las.ncas_sub[i]) - charges[j][i] - spins[j][i]) / 2 # If your molecule doesn't have point-group symmetry turned on then don't pass "wfnsyms" las = LASSCF (mf, (5,5), ((3,2),(2,3))) las = las.state_average ([0.5,0.5,0.0,0.0], spins=[[1,-1],[-1,1],[0,0],[0,0]], smults=[[2,2],[2,2],[1,1],[1,1]],
# -------------------------------------------------------------------------------------------------------------------- c2h4n4_dmet = dmet(myInts, fraglist, **my_kwargs) c2h4n4_dmet.generate_frag_cas_guess(mf.mo_coeff, caslst=CASlist, force_imp=active_first, confine_guess=(not active_first)) # Calculation # -------------------------------------------------------------------------------------------------------------------- e = c2h4n4_dmet.doselfconsistent() c2h4n4_dmet.lasci_log.close() return e dr_nn = 3.0 mol = struct(dr_nn, dr_nn, '6-31g', symmetry='Cs') mol.verbose = lib.logger.DEBUG mol.output = '/dev/null' mol.build() mf = scf.RHF(mol).run() mf_df = mf.density_fit(auxbasis=df.aug_etb(mol)).run() def tearDownModule(): global mol, mf, mf_df mol.stdout.close() del mol, mf, mf_df class KnownValues(unittest.TestCase): def test_symm(self):
from pyscf import gto, scf, lib from c2h4n4_struct import structure as struct from mrh.my_pyscf.mcscf.lasscf_testing import LASSCF mol = struct(3.0, 3.0, '6-31g', symmetry=False) mol.verbose = lib.logger.INFO mol.output = 'c2h4n4_spin.log' mol.build() mf = scf.RHF(mol).run() # 1. Diamagnetic singlet ''' The constructor arguments are 1) SCF object 2) List or tuple of ncas for each fragment 3) List or tuple of nelec for each fragment A list or tuple of total-spin multiplicity is supplied in "spin_sub".''' las = LASSCF(mf, (4, 4), (4, 4), spin_sub=(1, 1)) ''' The class doesn't know anything about "fragments" at all. The active space is only "localized" provided one offers an initial guess for the active orbitals that is localized. That is the purpose of the localize_init_guess function. It requires a sequence of sequence of atom numbers, and it projects the orbitals in the ncore:nocc columns into the space of those atoms' AOs. The orbitals in the range ncore:ncore+ncas_sub[0] are the first active subspace, those in the range ncore+ncas_sub[0]:ncore+sum(ncas_sub[:2]) are the second active subspace, and so on.''' frag_atom_list = (list(range(3)), list(range(7, 10))) mo_coeff = las.localize_init_guess(frag_atom_list, mf.mo_coeff) ''' Right now, this function can only (roughly) reproduce the