| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/fci/ |
| 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 | 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_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 | 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
254 norb = m.mo_coeff.shape[1] variable
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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
189 def pspace(h1e, eri, norb, nelec, hdiag=None, np=400): 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
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| H A D | addons.py | 54 def initguess_triplet(norb, nelec, binstring): argument
66 def symm_initguess(norb, nelec, orbsym, wfnsym=0, irrep_nelec=None): argument
361 def symmetrize_wfn(ci, norb, nelec, orbsym, wfnsym=0): argument
402 def guess_wfnsym(ci, norb, nelec, orbsym): argument
432 def des_a(ci0, norb, neleca_nelecb, ap_id): argument
473 def des_b(ci0, norb, neleca_nelecb, ap_id): argument
511 def cre_a(ci0, norb, neleca_nelecb, ap_id): argument
552 def cre_b(ci0, norb, neleca_nelecb, ap_id): argument
590 def det_overlap(string1, string2, norb, s=None): argument
610 def overlap(bra, ket, norb, nelec, s=None): argument
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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
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
442 norb = m.mo_coeff.shape[1] 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
235 norb = m.mo_coeff.shape[1] variable
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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
288 norb = m.mo_coeff.shape[1] variable
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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
234 def reorder_eri(eri, norb, orbsym): 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
332 def get_init_guess(self, norb, nelec, nroots, hdiag): argument
384 def kernel(self, h1e, eri, norb, nelec, ci0=None, argument
428 norb = m.mo_coeff.shape[1] variable
[all …]
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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
297 norb = m.mo_coeff.shape[1] variable
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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
191 norb = m.mo_coeff.shape[1] variable
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| H A D | cistring.py | 94 def _strs2occslst(strs, norb): 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
468 def sub_addrs(norb, nelec, orbital_indices, sub_nelec=0): argument
485 def tn_strs(norb, nelec, n): argument
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| H A D | selected_ci_symm.py | 32 def reorder4irrep(eri, norb, link_index, orbsym, offdiag=0): argument
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
279 norb = m.mo_coeff.shape[1] 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
58 norb = 8 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
43 norb = mf.mo_coeff.shape[1] variable
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/fci/test/ |
| H A D | test_rdm.py | 24 norb = 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 | 35 norb = 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/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/mcscf/detci_sym/ |
| H A D | detci_aux.F | 208 integer norb local
234 integer norb local
262 integer norb local
289 integer norb local
311 integer norb local
400 integer norb local
423 integer norb local
573 integer norb local
611 integer norb, nel local
927 integer norb local
[all …]
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| H A D | detci_dens.F | 1 subroutine detci_onepdm( norb, nsym, nela, nelb, nstra, nstrb, argument
132 subroutine detci_twopdm( norb, nsym, nela, nelb, nstra, nstrb, argument
375 subroutine detci_twopdm_ab( norb, nsym, nela, nelb, nstra, nstrb, argument
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/mcscf/detci/ |
| H A D | detci_aux.F | 208 integer norb local
234 integer norb local
262 integer norb local
289 integer norb local
311 integer norb local
400 integer norb local
423 integer norb local
573 integer norb local
611 integer norb, nel local
927 integer norb local
[all …]
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/mcscf/detci_sym/ |
| H A D | detci_aux.F | 208 integer norb local
234 integer norb local
262 integer norb local
289 integer norb local
311 integer norb local
400 integer norb local
423 integer norb local
573 integer norb local
611 integer norb, nel local
927 integer norb local
[all …]
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/mcscf/detci/ |
| H A D | detci_aux.F | 208 integer norb local
234 integer norb local
262 integer norb local
289 integer norb local
311 integer norb local
400 integer norb local
423 integer norb local
573 integer norb local
611 integer norb, nel local
927 integer norb local
[all …]
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| /dports/science/py-pyscf/pyscf-2.0.1/examples/mcscf/ |
| H A D | 41-state_average_custom_fci.py | 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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| /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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