/dports/science/py-pyscf/pyscf-2.0.1/pyscf/ao2mo/ |
H A D | addons.py | 34 self.eri = eri 42 feri = self.eri 113 eri = numpy.asarray(eri, order='C') 119 eri = lib.pack_tril(eri.reshape(norb**2,norb,norb)) 122 eri = lib.pack_tril(eri.reshape(norb,norb,norb**2), axis=0) 151 elif eri.size == npair*norb**2 and eri.shape[0] == npair: # s2ij 155 eri = lib.pack_tril(eri.reshape(npair,norb,norb)) 165 eri = lib.take_2d(eri.reshape(npair,norb**2), tril2sq.ravel(), 169 elif eri.size == npair*norb**2 and eri.shape[-1] == npair: # s2kl 173 eri = lib.pack_tril(eri.reshape(norb,norb,npair), axis=0) [all …]
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/vhf/ |
H A D | nr_incore.c | 61 vj_ij += eri[ij] * dm_ij; in CVHFics8_ij_s2kl_o0() 187 eri += k + 1; in CVHFics8_jk_s2il_o0() 199 eri += k + 1; in CVHFics8_jk_s2il_o0() 226 eri += k + 1; in CVHFics8_jk_s2il_o0() 239 eri += jc + 1; in CVHFics8_jk_s2il_o0() 249 eri += k+1; in CVHFics8_jk_s2il_o0() 253 eri += k+2; in CVHFics8_jk_s2il_o0() 261 eri += k+1; in CVHFics8_jk_s2il_o0() 269 eri += k + 1; in CVHFics8_jk_s2il_o0() 409 vj_ij += eri[ij] * dm_ijc; in CVHFics8_tridm_vj() [all …]
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H A D | nr_direct_dot.c | 159 eri += dij; in nrs1_ji_s1kl() 196 eri += dij; in nrs1_lk_s1ij() 326 eri += dij; in nrs2ij_ji_s1kl() 368 eri += dij; in nrs2ij_lk_s1ij() 507 eri += dij; in nrs2kl_ji_s1kl() 548 eri += dij; in nrs2kl_lk_s1ij() 699 eri += dij; in nrs4_ji_s1kl() 743 eri += dij; in nrs4_lk_s1ij() 1172 eri += dij; in nrs8_ji_s1kl() 1227 eri += dij; in nrs8_ji_s2kl() [all …]
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H A D | r_direct_dot.h | 19 void CVHFrs1_ji_s1kl(double complex *eri, 23 void CVHFrs1_lk_s1ij(double complex *eri, 27 void CVHFrs1_jk_s1il(double complex *eri, 31 void CVHFrs1_li_s1kj(double complex *eri, 35 void CVHFrs2ij_ji_s1kl(double complex *eri, 39 void CVHFrs2ij_lk_s2ij(double complex *eri, 67 void CVHFrs4_ji_s2kl(double complex *eri, 71 void CVHFrs4_lk_s2ij(double complex *eri, 75 void CVHFrs4_jk_s1il(double complex *eri, 79 void CVHFrs4_li_s1kj(double complex *eri, [all …]
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H A D | rha_direct_dot.c | 62 void CVHFrha1_ji_s1kl(double complex *eri, in CVHFrha1_ji_s1kl() argument 71 void CVHFrha1_lk_s1ij(double complex *eri, in CVHFrha1_lk_s1ij() argument 80 void CVHFrha1_jk_s1il(double complex *eri, in CVHFrha1_jk_s1il() argument 88 void CVHFrha1_li_s1kj(double complex *eri, in CVHFrha1_li_s1kj() argument 168 eri += dij*dkl; in CVHFrha2kl_lk_s1ij() 204 eri += dik*djl; in CVHFrha2kl_jk_s1il() 240 eri += dik*djl; in CVHFrha2kl_li_s1kj() 293 double complex *peri = eri; in CVHFrha4_jk_s1il() 320 eri += dijk; in CVHFrha4_jk_s1il() 354 double complex *peri = eri; in CVHFrha4_li_s1kj() [all …]
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H A D | rah_direct_dot.c | 64 void CVHFrah1_ji_s1kl(double complex *eri, in CVHFrah1_ji_s1kl() argument 73 void CVHFrah1_lk_s1ij(double complex *eri, in CVHFrah1_lk_s1ij() argument 82 void CVHFrah1_jk_s1il(double complex *eri, in CVHFrah1_jk_s1il() argument 90 void CVHFrah1_li_s1kj(double complex *eri, in CVHFrah1_li_s1kj() argument 161 eri += dij*dkl; in CVHFrah2ij_ji_s1kl() 207 eri += dik*djl; in CVHFrah2ij_jk_s1il() 243 eri += dik*djl; in CVHFrah2ij_li_s1kj() 296 double complex *peri = eri; in CVHFrah4_jk_s1il() 323 eri += dijk; in CVHFrah4_jk_s1il() 357 double complex *peri = eri; in CVHFrah4_li_s1kj() [all …]
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H A D | r_direct_dot.c | 122 eri += dij*dkl; in CVHFrs1_ji_s1kl() 150 eri += dij*dkl; in CVHFrs1_lk_s1ij() 178 eri += dijk; in CVHFrs1_jk_s1il() 204 eri += dijk; in CVHFrs1_li_s1kj() 240 eri += dij*dkl; in CVHFrs2ij_ji_s1kl() 285 eri += dik*djl; in CVHFrs2ij_jk_s1il() 321 eri += dik*djl; in CVHFrs2ij_li_s1kj() 366 eri += dij*dkl; in CVHFrs2kl_lk_s1ij() 402 eri += dik*djl; in CVHFrs2kl_jk_s1il() 438 eri += dik*djl; in CVHFrs2kl_li_s1kj() [all …]
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/dports/science/libint2/libint-2.7.1/src/bin/test_eri/ |
H A D | prep_libint2.h | 130 #if LIBINT2_DEFINED(eri,PA_x) 133 #if LIBINT2_DEFINED(eri,PA_y) 136 #if LIBINT2_DEFINED(eri,PA_z) 139 #if LIBINT2_DEFINED(eri,PB_x) 142 #if LIBINT2_DEFINED(eri,PB_y) 145 #if LIBINT2_DEFINED(eri,PB_z) 149 #if LIBINT2_DEFINED(eri,AB_x) 152 #if LIBINT2_DEFINED(eri,AB_y) 155 #if LIBINT2_DEFINED(eri,AB_z) 158 #if LIBINT2_DEFINED(eri,BA_x) [all …]
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/dports/science/qmcpack/qmcpack-3.11.0/utils/afqmctools/afqmctools/utils/ |
H A D | testing.py | 8 eri = numpy.random.normal(scale=0.01, size=(nmo,nmo,nmo,nmo)) 10 eri = eri + 1j*numpy.random.normal(scale=0.01, size=(nmo,nmo,nmo,nmo)) 15 eri = eri + eri.transpose(2,3,0,1) 16 eri = eri + eri.transpose(3,2,1,0).conj() 18 eri = eri + eri.transpose(1,0,2,3) 20 eri = eri.transpose((0,1,3,2)) 21 eri = eri.reshape((nmo*nmo,nmo*nmo)) 23 eri = numpy.dot(eri,eri.conj().T) 24 chol = modified_cholesky_direct(eri, tol=1e-4, verbose=False) 27 return h1e, chol, enuc, eri
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/ao2mo/test/ |
H A D | test_init.py | 48 self.assertEqual(eri.shape, (10,10)) 51 self.assertEqual(eri.shape, (8,8)) 54 self.assertEqual(eri.shape, (10,3)) 57 self.assertEqual(eri.shape, (10,3)) 63 self.assertEqual(eri.shape, (16,16)) 66 self.assertEqual(eri.shape, (16,4)) 72 eri = mol.intor('int2e', aosym='s4') 73 eri = ao2mo.kernel(eri, mo, compact=False) 74 self.assertEqual(eri.shape, (16,16)) 83 with ao2mo.load(ftmp, 'eri') as eri: [all …]
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/gw/ |
H A D | kgw_slow_supercell.py | 25 def corrected_moe(eri, k, p): argument 36 moe = eri.mo_energy[k][p] 37 moc = eri.mo_coeff[k][:, p] 38 nk = len(eri.mo_energy) 41 vk -= eri.ao2mo_k(( 43 eri.mo_coeff_full[k2][:, :eri.nocc_full[k2]], 44 eri.mo_coeff_full[k2][:, :eri.nocc_full[k2]], 48 mf = eri.model 64 gw_slow.AbstractIMDS.__init__(self, td, eri=eri) 107 x = sum(self.eri.nmo[:k]) - sum(self.eri.nocc[:k]) + kp [all …]
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/dports/science/bagel/bagel-1.2.2/src/integral/libint/ |
H A D | glibint.cc | 179 #if LIBINT2_DEFINED(eri,PA_x) in GLibint() 182 #if LIBINT2_DEFINED(eri,PA_y) in GLibint() 185 #if LIBINT2_DEFINED(eri,PA_z) in GLibint() 188 #if LIBINT2_DEFINED(eri,PB_x) in GLibint() 191 #if LIBINT2_DEFINED(eri,PB_y) in GLibint() 194 #if LIBINT2_DEFINED(eri,PB_z) in GLibint() 198 #if LIBINT2_DEFINED(eri,AB_x) in GLibint() 299 #if LIBINT2_DEFINED(eri,eoz) in GLibint() 302 #if LIBINT2_DEFINED(eri,zoe) in GLibint() 335 #if LIBINT2_DEFINED(eri,roz) in GLibint() [all …]
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H A D | libint.cc | 191 #if LIBINT2_DEFINED(eri,PA_x) in Libint() 194 #if LIBINT2_DEFINED(eri,PA_y) in Libint() 197 #if LIBINT2_DEFINED(eri,PA_z) in Libint() 200 #if LIBINT2_DEFINED(eri,PB_x) in Libint() 203 #if LIBINT2_DEFINED(eri,PB_y) in Libint() 206 #if LIBINT2_DEFINED(eri,PB_z) in Libint() 210 #if LIBINT2_DEFINED(eri,AB_x) in Libint() 307 #if LIBINT2_DEFINED(eri,eoz) in Libint() 310 #if LIBINT2_DEFINED(eri,zoe) in Libint() 343 #if LIBINT2_DEFINED(eri,roz) in Libint() [all …]
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/tdscf/test/ |
H A D | test_kproxy_supercell_ks.py | 195 space = format_frozen_k(frozen, eri.nmo_full[0], len(eri.nmo_full)) 201 eri.proxy_vind, 203 eri.nocc_full, 204 eri.nmo_full, 225 eri.nocc_full, 226 eri.nmo_full, 238 s = sum(eri.nocc_full) * (sum(eri.nmo_full) - sum(eri.nocc_full)) 248 eri.nocc_full, 249 eri.nmo_full, 264 eri.nocc_full, [all …]
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H A D | test_common.py | 15 def retrieve_m_hf(eri): argument 17 d = eri.tdhf_diag() 19 [d + 2 * eri["knmj"] - eri["knjm"], 2 * eri["kjmn"] - eri["kjnm"]], 20 [- 2 * eri["mnkj"] + eri["mnjk"], - 2 * eri["mjkn"] + eri["mjnk"] - d], 32 d1 = eri.tdhf_diag(r1) 33 d2 = eri.tdhf_diag(r2) 35 m11 = d1 + 2 * eri["knmj", r1, c1] - eri["knjm", r1, c1] 36 m12 = 2 * eri["kjmn", r1, c2] - eri["kjnm", r1, c2] 37 m21 = 2 * eri["mnkj", r2, c1] - eri["mnjk", r2, c1] 38 m22 = d2 + 2 * eri["mjkn", r2, c2] - eri["mjnk", r2, c2] [all …]
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/dports/sysutils/webmin/webmin-1.981/hpuxexports/lang/ |
H A D | tr.auto | 1 index_sel_ro=seçilen ana makineler okuma erişimi 2 index_all_ro=tüm ana bilgisayarlar okuma erişimi 3 index_ro_rw=tüm ana bilgisayarlar okuma erişimi, seçilen ana bilgisayarlar yazma erişimi 4 index_sel_rw=seçilen ana makineler yazma erişimi 5 index_all_rw=tüm ev sahipleri yazma erişimi 6 index_sel_root=seçilen ana bilgisayar kök erişimi 10 edit_all_ro=Tüm ana bilgisayarlar okuma erişimi 11 edit_ro_rw=Tüm ana bilgisayarlar okuma erişimi, listelenen ana bilgisayarlar yazma erişimi 13 edit_all_rw=Tüm ev sahipleri yazma erişimi 16 edit_user_access=Kullanıcı erişimi [all …]
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/tdscf/test/ |
H A D | test_proxy.py | 99 eri.proxy_vind, 101 eri.nocc_full, 102 eri.nmo_full, 104 eri.proxy_model, 115 eri.proxy_vind, 117 eri.nocc_full, 118 eri.nmo_full, 215 eri.nocc_full, 216 eri.nmo_full, 231 eri.nocc_full, [all …]
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H A D | test_common.py | 15 def retrieve_m_hf(eri): 17 d = eri.tdhf_diag() 19 [d + 2 * eri["knmj"] - eri["knjm"], 2 * eri["kjmn"] - eri["kjnm"]], 20 [- 2 * eri["mnkj"] + eri["mnjk"], - 2 * eri["mjkn"] + eri["mjnk"] - d], 32 d1 = eri.tdhf_diag(r1) 33 d2 = eri.tdhf_diag(r2) 35 m11 = d1 + 2 * eri["knmj", r1, c1] - eri["knjm", r1, c1] 36 m12 = 2 * eri["kjmn", r1, c2] - eri["kjnm", r1, c2] 37 m21 = 2 * eri["mnkj", r2, c1] - eri["mnjk", r2, c1] 38 m22 = d2 + 2 * eri["mjkn", r2, c2] - eri["mjnk", r2, c2] [all …]
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/gw/ |
H A D | gw_slow.py | 39 if eri is None: 40 self.eri = td.eri 42 self.eri = eri 104 def corrected_moe(eri, p): argument 114 moe = eri.mo_energy[p] 116 vk = - eri.ao2mo(( 118 eri.mo_coeff_full[:, :eri.nocc_full], 119 eri.mo_coeff_full[:, :eri.nocc_full], 122 mf = eri.model 136 super(IMDS, self).__init__(td, eri=eri) [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/api/ |
H A D | intd_2e4c.F | 707 eri(i_int,1,1) = xa 708 eri(i_int,2,1) = ya 709 eri(i_int,3,1) = za 710 eri(i_int,1,2) = xb 711 eri(i_int,2,2) = yb 712 eri(i_int,3,2) = zb 713 eri(i_int,1,3) = xc 714 eri(i_int,2,3) = yc 715 eri(i_int,3,3) = zc 716 eri(i_int,1,4) = xd [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/api/ |
H A D | intd_2e4c.F | 705 eri(i_int,1,1) = xa 706 eri(i_int,2,1) = ya 707 eri(i_int,3,1) = za 708 eri(i_int,1,2) = xb 709 eri(i_int,2,2) = yb 710 eri(i_int,3,2) = zb 711 eri(i_int,1,3) = xc 712 eri(i_int,2,3) = yc 713 eri(i_int,3,3) = zc 714 eri(i_int,1,4) = xd [all …]
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/Depictor/ |
H A D | RDDepictor.cpp | 149 auto eri = efrags.begin(); in _shiftCoords() local 155 ++eri; in _shiftCoords() 156 while (eri != efrags.end()) { in _shiftCoords() 176 eri->Translate(shift); in _shiftCoords() 178 ++eri; in _shiftCoords() 269 for (eri = efrags.begin(); eri != efrags.end(); eri++) { in copyCoordinate() 330 for (eri = efrags.begin(); eri != efrags.end(); eri++) { in compute2DCoords() 342 for (eri = efrags.begin(); eri != efrags.end(); eri++) { in compute2DCoords() 352 for (eri = efrags.begin(); eri != efrags.end(); eri++) { in compute2DCoords() 435 for (eri = efrags.begin(); eri != efrags.end(); eri++) { in compute2DCoordsMimicDistMat() [all …]
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/ao2mo/ |
H A D | nr_ao2mo.c | 580 peri = eri; in s4_copy_keql() 587 eri += nao2; in s4_copy_keql() 598 peri = eri; in s4_set0_keql() 605 eri += nao2; in s4_set0_keql() 617 peri = eri; in s4_copy_ieqj() 624 eri += nao2; in s4_copy_ieqj() 635 peri = eri; in s4_set0_ieqj() 642 eri += nao2; in s4_set0_ieqj() 654 peri = eri; in s4_copy_keql_ieqj() 661 eri += nao2; in s4_copy_keql_ieqj() [all …]
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/fci/ |
H A D | selected_ci_spin0.py | 35 eri = ao2mo.restore(1, eri, norb) 36 eri1 = eri.transpose(0,2,1,3) - eri.transpose(0,2,3,1) 55 h_ps = numpy.einsum('pqqs->ps', eri) * (.5/nelec[0]) 56 eri1 = eri.copy() 76 def enlarge_space(myci, civec_strs, eri, norb, nelec): argument 86 eri = ao2mo.restore(1, eri, norb) 120 def make_hdiag(h1e, eri, ci_strs, norb, nelec): argument 159 def make_hdiag(self, h1e, eri, ci_strs, norb, nelec): argument 195 eri = eri.reshape(norb,norb,norb,norb) variable 197 e1, c1 = kernel(h1e, eri, norb, nelec) [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/simint/source/ |
H A D | nwcsim_hf2.F | 12 double precision eri(*) 56 C scr, eri) 60 C scr, eri) 66 write(6,*) ncomputed,' eri ', eri(1),eri(ncomputed) 85 double precision eri(*) 108 C scr, eri) 112 write(6,*) ' eri ', eri(1),eri(ncomputed) 154 C scr, eri) 200 C scr, eri) 243 C scr, eri) [all …]
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