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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/ao2mo/
H A Daddons.py34 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 …]
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/vhf/
H A Dnr_incore.c61 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 …]
H A Dnr_direct_dot.c159 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 …]
H A Dr_direct_dot.h19 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 …]
H A Drha_direct_dot.c62 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 …]
H A Drah_direct_dot.c64 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 …]
H A Dr_direct_dot.c122 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 …]
/dports/science/libint2/libint-2.7.1/src/bin/test_eri/
H A Dprep_libint2.h130 #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 …]
/dports/science/qmcpack/qmcpack-3.11.0/utils/afqmctools/afqmctools/utils/
H A Dtesting.py8 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
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/ao2mo/test/
H A Dtest_init.py48 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 …]
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/gw/
H A Dkgw_slow_supercell.py25 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 …]
/dports/science/bagel/bagel-1.2.2/src/integral/libint/
H A Dglibint.cc179 #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 …]
H A Dlibint.cc191 #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 …]
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/tdscf/test/
H A Dtest_kproxy_supercell_ks.py195 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 …]
H A Dtest_common.py15 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 …]
/dports/sysutils/webmin/webmin-1.981/hpuxexports/lang/
H A Dtr.auto1 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 …]
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/tdscf/test/
H A Dtest_proxy.py99 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 …]
H A Dtest_common.py15 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 …]
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/gw/
H A Dgw_slow.py39 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/api/
H A Dintd_2e4c.F707 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/api/
H A Dintd_2e4c.F705 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 …]
/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/Depictor/
H A DRDDepictor.cpp149 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 …]
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/ao2mo/
H A Dnr_ao2mo.c580 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 …]
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/fci/
H A Dselected_ci_spin0.py35 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/simint/source/
H A Dnwcsim_hf2.F12 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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