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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/fci/test/
H A Dtest_direct_nosym.py29 h2e = numpy.random.random((norb,norb,norb,norb)) variable
30 h2e = h2e + h2e.transpose(2,3,0,1) variable
35 global h1e, h2e
36 del h1e, h2e
45 ci1ref = fci_slow.contract_2e(h2e, ci0, norb, nelec)
46 ci1 = fci.direct_nosym.contract_2e(h2e, ci0, norb, nelec)
50 href = fci_slow.absorb_h1e(h1e, h2e, norb, nelec)
51 h1 = fci.direct_nosym.absorb_h1e(h1e, h2e, norb, nelec)
56 eri = .5* ao2mo.restore(1, ao2mo.restore(8, h2e, norb), norb)
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/mrpt/
H A Dnevpt2.py58 eri = h2e.transpose(0,2,1,3)
106 eri = h2e.transpose(0,2,1,3)
148 def make_a17(h1e,h2e,dm2,dm3):
155 def make_a19(h1e,h2e,dm1,dm2):
162 def make_a23(h1e,h2e,dm1,dm2,dm3):
170 def make_a25(h1e,h2e,dm1,dm2):
211 def make_a3(h1e,h2e,dm1,dm2,hdm1):
218 def make_k27(h1e,h2e,dm1,dm2):
226 def make_a7(h1e,h2e,dm1,dm2,dm3):
257 def make_a12(h1e,h2e,dm1,dm2,dm3):
[all …]
/dports/www/varnish6/varnish-cache-varnish-6.6.2/bin/varnishd/http2/
H A Dcache_http2_proto.c199 AN(h2e); in h2_kill_req()
209 r2->error = h2e; in h2_kill_req()
553 h2_error h2e; in h2_end_headers() local
566 return (h2e); in h2_end_headers()
624 h2_error h2e; in v_matchproto_() local
698 return (h2e); in v_matchproto_()
715 h2_error h2e; in v_matchproto_() local
733 return (h2e); in v_matchproto_()
950 h2_error h2e; in h2_procframe() local
982 if (h2e == 0) in h2_procframe()
[all …]
H A Dcache_http2_send.c398 uint32_t stream, h2_error h2e) in H2_Send_RST() argument
407 VSLb(h2->vsl, SLT_Debug, "H2: stream %u: %s", stream, h2e->txt); in H2_Send_RST()
409 vbe32enc(b, h2e->val); in H2_Send_RST()
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/fci/
H A Ddirect_nosym.py121 h2e = ao2mo.restore(1, eri.copy(), norb)
122 f1e = h1e - numpy.einsum('jiik->jk', h2e) * .5
125 h2e[k,k,:,:] += f1e
126 h2e[:,:,k,k] += f1e
127 return h2e * fac
132 h2e = absorb_h1e(h1e, eri, norb, nelec, .5)
133 ci1 = contract_2e(h2e, fcivec, norb, nelec, link_index)
H A Dfci_slow.py134 h2e = ao2mo.restore(1, eri.copy(), norb)
135 f1e = h1e - numpy.einsum('jiik->jk', h2e) * .5
138 h2e[k,k,:,:] += f1e
139 h2e[:,:,k,k] += f1e
140 return h2e * fac
166 h2e = absorb_h1e(h1e, eri, norb, nelec, .5)
173 hc = contract_2e(h2e, c, norb, nelec)
H A Ddirect_spin1.py181 h2e = ao2mo.restore(1, eri.copy(), norb)
182 f1e = h1e - numpy.einsum('jiik->jk', h2e) * .5
185 h2e[k,k,:,:] += f1e
186 h2e[:,:,k,k] += f1e
187 return ao2mo.restore(4, h2e, norb) * fac
280 h2e = absorb_h1e(h1e, eri, norb, nelec, .5)
281 ci1 = contract_2e(h2e, fcivec, norb, nelec, link_index)
513 h2e = fci.absorb_h1e(h1e, eri, norb, nelec, .5)
515 hc = fci.contract_2e(h2e, c, norb, nelec, (link_indexa,link_indexb))
787 h2e = self.absorb_h1e(h1e, eri, norb, nelec, .5)
[all …]
H A Ddirect_spin0.py182 h2e = direct_spin1.absorb_h1e(h1e, eri, norb, nelec, .5)
183 ci1 = contract_2e(h2e, fcivec, norb, nelec, link_index)
290 h2e = fci.absorb_h1e(h1e, eri, norb, nelec, .5)
292 hc = fci.contract_2e(h2e, c.reshape(na,na), norb, nelec, link_index)
373 h2e = self.absorb_h1e(h1e, eri, norb, nelec, .5)
374 ci1 = self.contract_2e(h2e, fcivec, norb, nelec, link_index)
H A Dselected_ci.py331 h2e = direct_spin1.absorb_h1e(h1e, eri, norb, nelec, .5)
332 h2e = ao2mo.restore(1, h2e, norb)
346 hc = myci.contract_2e(h2e, _as_SCIvector(c, ci_strs), norb, nelec, link_index)
375 h2e = direct_spin1.absorb_h1e(h1e, eri, norb, nelec, .5)
376 h2e = ao2mo.restore(1, h2e, norb)
388 ci0 = myci.enlarge_space(ci0, h2e, norb, nelec)
399 ci0 = myci.enlarge_space(ci0, h2e, norb, nelec)
407 hc = myci.contract_2e(h2e, _as_SCIvector(c, ci_strs), norb, nelec, link_index)
444 ci0 = myci.enlarge_space(ci0, h2e, norb, nelec)
H A Dselected_ci_slow.py268 h2e = direct_spin1.absorb_h1e(h1e, eri, norb, nelec, .5)
278 ci0, ci_strs = enlarge_space(myci, (ci0, ci_strs), h2e, norb, nelec)
288 hc = contract_2e(h2e, (c, ci_strs), norb, nelec, link_index)
306 ci1, ci_strs = enlarge_space(myci, (ci0, ci_strs), h2e, norb, nelec)
/dports/cad/verilator/verilator-4.216/test_regress/t/
H A Dt_flag_werror_bad2.out1 …Operator ASSIGNW expects 4 bits on the Assign RHS, but Assign RHS's CONST '6'h2e' generates 6 bits.
3 10 | wire [3:0] foo = 6'h2e;
H A Dt_flag_wfatal.out1 …Operator ASSIGNW expects 4 bits on the Assign RHS, but Assign RHS's CONST '6'h2e' generates 6 bits.
3 10 | wire [3:0] foo = 6'h2e;
H A Dt_flag_werror_bad1.out1 …Operator ASSIGNW expects 4 bits on the Assign RHS, but Assign RHS's CONST '6'h2e' generates 6 bits.
3 10 | wire [3:0] foo = 6'h2e;
/dports/science/qmcpack/qmcpack-3.11.0/utils/afqmctools/afqmctools/hamiltonian/
H A Dconverter.py66 h2e = numpy.zeros((nbasis, nbasis, nbasis, nbasis), dtype=numpy.complex128)
95 h2e[i-1,k-1,j-1,l-1] = integral
99 h2e[j-1,l-1,i-1,k-1] = integral
101 h2e[k-1,i-1,l-1,j-1] = integral.conjugate()
103 h2e[l-1,j-1,k-1,i-1] = integral.conjugate()
107 h2e[k-1,i-1,j-1,l-1] = integral
109 h2e[l-1,j-1,i-1,k-1] = integral
111 h2e[i-1,k-1,l-1,j-1] = integral
113 h2e[j-1,l-1,k-1,i-1] = integral
118 if numpy.any(numpy.abs(h2e.imag)) > 1e-18:
[all …]
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/tools/
H A Dfcidump.py150 def from_integrals(filename, h1e, h2e, nmo, nelec, nuc=0, ms=0, orbsym=None, argument
155 write_eri(fout, h2e, nmo, tol=tol, float_format=float_format)
274 h2e = numpy.zeros(norb_pair*(norb_pair+1)//2)
288 h2e[ij*(ij+1)//2+kl] = float(dat[0])
290 h2e[kl*(kl+1)//2+ij] = float(dat[0])
304 result['H2'] = h2e
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/cc/test/
H A Dtest_2e.py52 h2e = ao2mo.restore(1, ao2mo.kernel(mf._eri, mf.mo_coeff), norb)
54 eci, civec = fci.direct_spin0.kernel(h1e, h2e, norb, nelec)
/dports/science/bagel/bagel-1.2.2/src/asd/dmrg/
H A Ddmrg_block.h96 … DMRG_Block1(GammaForestType&& forest, const std::map<BlockKey, std::shared_ptr<const Matrix>> h2e, in DMRG_Block1() argument
98 : DMRG_Block(coeff), H2e_(h2e), spin_(spin) { in DMRG_Block1()
101 for (auto& i : h2e) { in DMRG_Block1()
136 std::shared_ptr<const Matrix> h2e(const BlockKey& b) const { return H2e_.at(b); } in h2e() function
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/mrpt/test/
H A Dtest_nevpt2.py60 h2e = ao2mo.incore.full(mf._eri, mo_cas)
61 h2e = ao2mo.restore(1, h2e, norb).transpose(0,2,1,3)
/dports/www/yaws/yaws-2.0.6/src/
H A Dyaws_html.erl10 -export([parse/1,parse/2,h2e/1,tag_type/1]).
14 h2e(binary_to_list(B)).
18 case h2e(binary_to_list(B)) of
26 h2e(Input) -> function
/dports/net/hostapd-devel/hostap-14ab4a816/src/common/
H A Dsae.h114 unsigned int h2e:1; member
134 int h2e);
H A Dsae.c1347 sae->h2e = 0; in sae_prepare_commit()
1408 sae->h2e = 1; in sae_prepare_commit_pt()
1533 if (!sae->h2e) in sae_derive_keys()
1659 if (!sae->h2e && token) { in sae_write_commit()
1700 if (sae->h2e && sae->tmp->own_rejected_groups) { in sae_write_commit()
1710 if (sae->h2e && token) { in sae_write_commit()
1798 size_t *token_len, int h2e) in sae_parse_commit_token() argument
1807 if (h2e) in sae_parse_commit_token()
2085 int h2e) in sae_parse_commit() argument
2117 if (h2e) { in sae_parse_commit()
[all …]
/dports/security/wpa_supplicant-devel/hostap-14ab4a816/src/common/
H A Dsae.h114 unsigned int h2e:1; member
134 int h2e);
H A Dsae.c1347 sae->h2e = 0; in sae_prepare_commit()
1408 sae->h2e = 1; in sae_prepare_commit_pt()
1533 if (!sae->h2e) in sae_derive_keys()
1659 if (!sae->h2e && token) { in sae_write_commit()
1700 if (sae->h2e && sae->tmp->own_rejected_groups) { in sae_write_commit()
1710 if (sae->h2e && token) { in sae_write_commit()
1798 size_t *token_len, int h2e) in sae_parse_commit_token() argument
1807 if (h2e) in sae_parse_commit_token()
2085 int h2e) in sae_parse_commit() argument
2117 if (h2e) { in sae_parse_commit()
[all …]
/dports/science/lammps/lammps-stable_29Sep2021/src/EFF/
H A Dpair_eff_cut.h55 double hhmss2e, h2e; variable
H A Dpair_eff_cut.cpp451 ecp_epauli *= h2e; in compute()
452 ecp_fpair *= h2e; in compute()
455 e2rforce = spline * (qqrd2e * e2rforce + h2e * ecp_e2rforce); in compute()
515 ecp_epauli *= h2e; in compute()
516 ecp_fpair *= h2e; in compute()
519 e1rforce = spline * (qqrd2e * e1rforce + h2e * ecp_e1rforce); in compute()
835 h2e = 627.509; // hartree->kcal/mol in settings()
838 h2e = 1.0; in settings()

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