| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/fci/ |
| H A D | cistring.py | 26 def make_strings(orb_list, nelec): argument
51 def gen_str_iter(orb_list, nelec): argument
71 def _gen_occslst(orb_list, nelec): argument
80 def gen_occs_iter(orb_list, nelec): argument
385 def addr2str_o0(norb, nelec, addr): argument
394 def addr2str_o1(norb, nelec, addr): argument
412 def addr2str(norb, nelec, addr): argument
415 def addrs2str(norb, nelec, addrs): argument
447 def str2addr(norb, nelec, string): argument
457 def strs2addr(norb, nelec, strings): argument
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| H A D | selected_ci.py | 189 def cre_des_linkstr_tril(strs, norb, nelec): argument
230 def des_des_linkstr_tril(strs, norb, nelec): argument
235 def gen_des_linkstr(strs, norb, nelec): argument
262 def gen_cre_linkstr(strs, norb, nelec): argument
289 def make_hdiag(h1e, eri, ci_strs, norb, nelec): argument
611 def spin_square(civec_strs, norb, nelec): argument
621 def contract_ss(civec_strs, norb, nelec): argument
703 def to_fci(civec_strs, norb, nelec): argument
713 def from_fci(fcivec, ci_strs, norb, nelec): argument
895 def _all_linkstr_index(ci_strs, norb, nelec): argument
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| H A D | direct_uhf.py | 48 def contract_1e(f1e, fcivec, norb, nelec, link_index=None): argument
99 def contract_2e_hubbard(u, fcivec, norb, nelec, opt=None): argument
125 def make_hdiag(h1e, eri, norb, nelec): argument
160 def absorb_h1e(h1e, eri, norb, nelec, fac=1): argument
182 def pspace(h1e, eri, norb, nelec, hdiag=None, np=400): argument
237 def make_rdm1s(fcivec, norb, nelec, link_index=None): argument
241 def make_rdm1(fcivec, norb, nelec, link_index=None): argument
264 def absorb_h1e(self, h1e, eri, norb, nelec, fac=1): argument
267 def make_hdiag(self, h1e, eri, norb, nelec): argument
279 def spin_square(self, fcivec, norb, nelec): argument
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| H A D | direct_spin0.py | 55 def contract_1e(f1e, fcivec, norb, nelec, link_index=None): argument
81 def contract_2e(eri, fcivec, norb, nelec, link_index=None): argument
103 def make_hdiag(h1e, eri, norb, nelec): argument
125 def make_rdm1(fcivec, norb, nelec, link_index=None): argument
132 def make_rdm1s(fcivec, norb, nelec, link_index=None): argument
186 def get_init_guess(norb, nelec, nroots, hdiag): argument
346 def make_hdiag(self, h1e, eri, norb, nelec): argument
355 def get_init_guess(self, norb, nelec, nroots, hdiag): argument
358 def kernel(self, h1e, eri, norb, nelec, ci0=None, argument
413 def _unpack(norb, nelec, link_index): argument
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| H A D | direct_spin1.py | 143 def make_hdiag(h1e, eri, norb, nelec): argument
173 def absorb_h1e(h1e, eri, norb, nelec, fac=1): argument
285 def make_rdm1s(fcivec, norb, nelec, link_index=None): argument
306 def make_rdm1(fcivec, norb, nelec, link_index=None): argument
450 def get_init_guess(norb, nelec, nroots, hdiag): argument
725 def make_hdiag(self, h1e, eri, norb, nelec): argument
791 def spin_square(self, fcivec, norb, nelec): argument
847 def large_ci(self, fcivec, norb, nelec, argument
881 def _unpack(norb, nelec, link_index, spin=None): argument
919 nelec = mol.nelectron - 2 variable
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| H A D | selected_ci_slow.py | 26 def contract_2e(eri, civec_strs, norb, nelec, link_index=None): argument
118 def enlarge_space(myci, civec_strs, eri, norb, nelec): argument
142 def select_strs(civec_max, strs, nelec): argument
181 def cre_des_linkstr(strs, norb, nelec): argument
207 def des_des_linkstr(strs, norb, nelec): argument
237 def make_hdiag(h1e, g2e, ci_strs, norb, nelec): argument
262 def kernel(h1e, eri, norb, nelec, ecore=0, verbose=logger.NOTE): argument
323 def make_rdm1(civec_strs, norb, nelec): argument
353 def make_rdm2(civec_strs, norb, nelec): argument
443 nelec = mol.nelectron variable
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| H A D | fci_slow.py | 24 def contract_1e(f1e, fcivec, norb, nelec): argument
46 def contract_2e(eri, fcivec, norb, nelec, opt=None): argument
77 def contract_2e_hubbard(u, fcivec, norb, nelec, opt=None): argument
129 def absorb_h1e(h1e, eri, norb, nelec, fac=1): argument
143 def make_hdiag(h1e, eri, norb, nelec, opt=None): argument
165 def kernel(h1e, eri, norb, nelec, ecore=0): argument
182 def make_rdm1(fcivec, norb, nelec, opt=None): argument
196 def make_rdm12(fcivec, norb, nelec, opt=None): argument
255 nelec = mol.nelectron - 2 variable
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| H A D | direct_ep.py | 49 def make_shape(nsite, nelec, nphonon): argument
55 def contract_1e(h1e, fcivec, nsite, nelec, nphonon): argument
73 def contract_2e(eri, fcivec, nsite, nelec, nphonon): argument
133 def contract_ep(g, fcivec, nsite, nelec, nphonon): argument
184 def contract_pp(hpp, fcivec, nsite, nelec, nphonon): argument
234 def kernel(t, u, g, hpp, nsite, nelec, nphonon, argument
254 def make_rdm1e(fcivec, nsite, nelec): argument
274 def make_rdm12e(fcivec, nsite, nelec): argument
305 def make_rdm1p(fcivec, nsite, nelec, nphonon): argument
324 nelec = 2 variable
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| H A D | direct_nosym.py | 45 def contract_1e(h1e, fcivec, norb, nelec, link_index=None): argument
73 def contract_2e(eri, fcivec, norb, nelec, link_index=None): argument
116 def absorb_h1e(h1e, eri, norb, nelec, fac=1): argument
129 def energy(h1e, eri, fcivec, norb, nelec, link_index=None): argument
143 def contract_1e(self, h1e, fcivec, norb, nelec, link_index=None): argument
146 def contract_2e(self, eri, fcivec, norb, nelec, link_index=None): argument
149 def absorb_h1e(self, h1e, eri, norb, nelec, fac=1): argument
152 def kernel(self, h1e, eri, norb, nelec, ci0=None, argument
195 def _unpack(norb, nelec, link_index): argument
236 nelec = mol.nelectron - 2 variable
[all …]
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| H A D | spin_op.py | 112 def spin_square(fcivec, norb, nelec, mo_coeff=None, ovlp=1): argument
122 def spin_square0(fcivec, norb, nelec): argument
131 def local_spin(fcivec, norb, nelec, mo_coeff=None, ovlp=1, aolst=[]): argument
164 def make_rdm2_baab(fcivec, norb, nelec): argument
173 def make_rdm2_abba(fcivec, norb, nelec): argument
180 def contract_ss(fcivec, norb, nelec): argument
188 def gen_map(fstr_index, nelec, des=True): argument
289 nelec = mol.nelectron variable
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| H A D | addons.py | 30 def large_ci(ci, norb, nelec, tol=LARGE_CI_TOL, return_strs=RETURN_STRS): argument
54 def initguess_triplet(norb, nelec, binstring): argument
66 def symm_initguess(norb, nelec, orbsym, wfnsym=0, irrep_nelec=None): argument
124 def gen_str_iter(orb_list, nelec): argument
175 def find_addr_(stra, aonly, nelec): argument
361 def symmetrize_wfn(ci, norb, nelec, orbsym, wfnsym=0): argument
402 def guess_wfnsym(ci, norb, nelec, orbsym): argument
610 def overlap(bra, ket, norb, nelec, s=None): argument
687 def transform_ci_for_orbital_rotation(ci, norb, nelec, u): argument
708 def transform_ci(ci, nelec, u): argument
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| H A D | direct_spin0_symm.py | 53 def contract_1e(f1e, fcivec, norb, nelec, link_index=None, orbsym=None): argument
110 def kernel(h1e, eri, norb, nelec, ci0=None, level_shift=1e-3, tol=1e-10, argument
157 def get_init_guess(norb, nelec, nroots, hdiag, orbsym, wfnsym=0): argument
214 def absorb_h1e(self, h1e, eri, norb, nelec, fac=1): argument
217 def make_hdiag(self, h1e, eri, norb, nelec): argument
220 def pspace(self, h1e, eri, norb, nelec, hdiag, np=400): argument
226 def contract_2e(self, eri, fcivec, norb, nelec, link_index=None, argument
234 def get_init_guess(self, norb, nelec, nroots, hdiag): argument
254 def kernel(self, h1e, eri, norb, nelec, ci0=None, argument
298 nelec = mol.nelectron variable
[all …]
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| H A D | direct_spin1_symm.py | 52 def contract_1e(f1e, fcivec, norb, nelec, link_index=None, orbsym=None): argument
177 def _id_wfnsym(cisolver, norb, nelec, orbsym, wfnsym): argument
224 def get_init_guess(norb, nelec, nroots, hdiag, orbsym, wfnsym=0): argument
308 def absorb_h1e(self, h1e, eri, norb, nelec, fac=1): argument
312 def make_hdiag(self, h1e, eri, norb, nelec): argument
316 def pspace(self, h1e, eri, norb, nelec, hdiag, np=400): argument
324 def contract_2e(self, eri, fcivec, norb, nelec, link_index=None, argument
332 def get_init_guess(self, norb, nelec, nroots, hdiag): argument
384 def kernel(self, h1e, eri, norb, nelec, ci0=None, argument
429 nelec = mol.nelectron-1 variable
[all …]
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| H A D | selected_ci_spin0.py | 28 def contract_2e(eri, civec_strs, norb, nelec, link_index=None): argument
76 def enlarge_space(myci, civec_strs, eri, norb, nelec): argument
120 def make_hdiag(h1e, eri, ci_strs, norb, nelec): argument
127 def kernel(h1e, eri, norb, nelec, ci0=None, level_shift=1e-3, tol=1e-10, argument
148 def contract_2e(self, eri, civec_strs, norb, nelec, link_index=None, **kwargs): argument
159 def make_hdiag(self, h1e, eri, ci_strs, norb, nelec): argument
192 nelec = mol.nelectron variable
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| H A D | selected_ci_symm.py | 55 def contract_2e(eri, civec_strs, norb, nelec, link_index=None, orbsym=None): argument
123 def kernel(h1e, eri, norb, nelec, ci0=None, level_shift=1e-3, tol=1e-10, argument
144 def contract_2e(self, eri, civec_strs, norb, nelec, link_index=None, argument
155 def get_init_guess(self, ci_strs, norb, nelec, nroots, hdiag): argument
166 def guess_wfnsym(self, norb, nelec, fcivec=None, orbsym=None, wfnsym=None, argument
208 def kernel(self, h1e, eri, norb, nelec, ci0=None, argument
247 norb, nelec = 7, (4,4) variable
280 nelec = mol.nelectron - 2 variable
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| H A D | selected_ci_spin0_symm.py | 31 def contract_2e(eri, civec_strs, norb, nelec, link_index=None, orbsym=None): argument
85 def kernel(h1e, eri, norb, nelec, ci0=None, level_shift=1e-3, tol=1e-10, argument
106 def contract_2e(self, eri, civec_strs, norb, nelec, link_index=None, argument
117 def make_hdiag(self, h1e, eri, ci_strs, norb, nelec): argument
144 nelec = mol.nelectron - 2 variable
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| /dports/science/py-pyscf/pyscf-2.0.1/examples/cc/ |
| H A D | 42-as_casci_fcisolver.py | 21 def kernel(self, h1, h2, norb, nelec, ci0=None, ecore=0, **kwargs): argument
37 def make_rdm1(self, fake_ci, norb, nelec): argument
42 def make_rdm12(self, fake_ci, norb, nelec): argument
47 def spin_square(self, fake_ci, norb, nelec): argument
59 nelec = 8 variable
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| /dports/science/py-pyscf/pyscf-2.0.1/examples/mcscf/ |
| H A D | 41-state_average_custom_fci.py | 26 def __init__(self, mol, nelec=None): argument
31 def kernel(self, h1, h2, norb, nelec, *args, **kwargs): argument
38 def make_rdm1(self, civec, norb, nelec): argument
43 def make_rdm12(self, civec, norb, nelec): argument
48 def spin_square(self, civec, norb, nelec): argument
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| H A D | 23-local_spin.py | 33 nelec = (4,2) variable
59 nelec = (4,2) variable
89 nelec = (5,3) variable
127 nelec = (6,6) variable
151 nelec = (8,4) variable
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| /dports/science/py-pyscf/pyscf-2.0.1/examples/mp/ |
| H A D | 42-omp2.py | 13 def kernel(self, h1, h2, norb, nelec, ci0=None, ecore=0, **kwargs): argument
31 def make_rdm1(self, t2, norb, nelec): argument
34 def make_rdm12(self, t2, norb, nelec): argument
44 nelec = mol.nelectron variable
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/agf2/ |
| H A D | chempot.py | 30 def _objective(x, se, fock, nelec, occupancy=2, buf=None): argument
42 def _gradient(x, se, fock, nelec, occupancy=2, buf=None): argument
66 def binsearch_chempot(fock, nphys, nelec, occupancy=2): argument
120 def minimize_chempot(se, fock, nelec, occupancy=2, x0=0.0, tol=1e-6, maxiter=200, jac=True): argument
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/fci/test/ |
| H A D | test_rdm.py | 25 nelec = 6 variable
154 def _trans2(fcivec, norb, nelec): argument
174 def _trans1(fcivec, norb, nelec): argument
197 def make_dm3_o0(fcivec, norb, nelec): argument
205 def make_dm4_o0(fcivec, norb, nelec): argument
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| H A D | test_selected_ci.py | 36 nelec = 6 variable
496 def gen_des_linkstr(strs, norb, nelec): argument
523 def gen_cre_linkstr(strs, norb, nelec): argument
548 def cre_des_linkstr(strs, norb, nelec): argument
573 def cre_des_linkstr_tril(strs, norb, nelec): argument
602 def des_des_linkstr(strs, norb, nelec): argument
633 def des_des_linkstr_tril(strs, norb, nelec): argument
663 def select_strs(myci, eri, eri_pq_max, civec_max, strs, norb, nelec): argument
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/ci/test/ |
| H A D | test_cisd.py | 66 def fcicontract(h1, h2, norb, nelec, ci0): argument
401 def t1_strs_ref(norb, nelec): argument
413 def t2_strs_ref(norb, nelec): argument
430 def t3_strs_ref(norb, nelec): argument
451 def t4_strs_ref(norb, nelec): argument
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| /dports/science/py-pyscf/pyscf-2.0.1/examples/fci/ |
| H A D | 11-large_ci.py | 23 nelec = 6 variable
35 nelec = (3,3) # 3 spin-up electrons and 3 spin-down electrons variable
|