| /dports/science/libcint/libcint-5.1.0/testsuite/ |
| H A D | test_f12_with_aft.py | 127 eri1 = cell.intor('int2e_sph', aosym='s4') variable
131 eri1 = cell.intor('int2e_ip1_sph', aosym='s1', comp=3) variable
132 eri1 = -eri1 - eri1.transpose(0,2,1,3,4) variable
138 eri1 = eri1_ipip1 + eri1_ipip1.transpose(0,1,3,2,4,5) variable
143 eri1 =(eri1_ip1ip2 + eri1_ip1ip2.transpose(0,1,3,2,4,5) variable
153 eri1 = cell.intor('int2e_stg_sph', aosym='s4') variable
158 eri1 = -eri1 - eri1.transpose(0,2,1,3,4) variable
164 eri1 = eri1_ipip1 + eri1_ipip1.transpose(0,1,3,2,4,5) variable
179 eri1 = cell.intor('int2e_yp_sph', aosym='s4') variable
184 eri1 = -eri1 - eri1.transpose(0,2,1,3,4) variable
[all …]
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/ao2mo/test/ |
| H A D | test_ao2mo.py | 53 def s2kl_to_s1(eri1, norb): argument
59 def s2ij_to_s1(eri1, norb): argument
76 def e2drv(ftrans2, fmmm, eri1, eri2): argument
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/ao2mo/ |
| H A D | restore_eri.c | 24 void AO2MOrestore_nr8to1(double *eri8, double *eri1, int norb) in AO2MOrestore_nr8to1()
43 void AO2MOrestore_nr4to1(double *eri4, double *eri1, int norb) in AO2MOrestore_nr4to1()
59 void AO2MOrestore_nr1to4(double *eri1, double *eri4, int norb) in AO2MOrestore_nr1to4()
76 void AO2MOrestore_nr1to8(double *eri1, double *eri8, int norb) in AO2MOrestore_nr1to8()
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| H A D | r_ao2mo.c | 69 double *eri1 = eri_i + n2c*n2c; in AO2MOmmm_r_iltj() local
163 double *eri1 = eri_i + n2c*n2c; in AO2MOmmm_r_igtj() local
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/ccsd/ |
| H A D | ccsd_idx1.F | 1 subroutine ccsd_idx1(snsi,sisn,eri1,eri2,t1ao,nfj,nfl,nocc, argument
61 subroutine ccsd_idx1_wrk(snsi,sisn,eri1,eri2,t1ao, argument
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| H A D | ccsd_aosig.F | 1 subroutine ccsd_aosig(basis,nsh,nocc,nvir,nbf,cmo,scre,eri1,eri2, argument
265 subroutine z2eri(ilo,ihi,jlo,jhi,klo,khi,llo,lhi,eri1,eri2, argument
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| H A D | ccsd_pampt3.F | 347 subroutine t2eri(idim,idx,jlo,jhi,nfj,llo,lhi,nfl,nsh,eri1,eri2, argument
587 subroutine t2eri_wrk_all(eri1,eri2,t2,ht2, argument
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/ccsd/ |
| H A D | ccsd_idx1.F | 1 subroutine ccsd_idx1(snsi,sisn,eri1,eri2,t1ao,nfj,nfl,nocc, argument
61 subroutine ccsd_idx1_wrk(snsi,sisn,eri1,eri2,t1ao, argument
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| H A D | ccsd_aosig.F | 1 subroutine ccsd_aosig(basis,nsh,nocc,nvir,nbf,cmo,scre,eri1,eri2, argument
265 subroutine z2eri(ilo,ihi,jlo,jhi,klo,khi,llo,lhi,eri1,eri2, argument
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| H A D | ccsd_pampt3.F | 347 subroutine t2eri(idim,idx,jlo,jhi,nfj,llo,lhi,nfl,nsh,eri1,eri2, argument
587 subroutine t2eri_wrk_all(eri1,eri2,t2,ht2, argument
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/scf/ |
| H A D | jk.py | 207 eri1 = mol.intor('int2e_ip1_sph', comp=3).reshape([3]+[nao]*4) variable
242 eri1 = gto.conc_mol(mol, mol1).intor('int2e_ip1_sph',comp=3).reshape([3]+[nao+nao1]*4) variable
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/df/ |
| H A D | incore.py | 296 eri1 = numpy.einsum('ik,kl->il', j3c, numpy.linalg.inv(j2c)) variable
297 eri1 = numpy.einsum('ip,kp->ik', eri1, j3c) variable
305 eri1 = ao2mo.restore(1, mf._eri, nao) variable
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/cc/ |
| H A D | uccsd_t_slow.py | 184 eri1 = (numpy.random.random((3,nmo,nmo,nmo,nmo)) + variable
186 eri1 = eri1 + eri1.transpose(0,2,1,4,3).conj() variable
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| H A D | rccsd_slow.py | 1087 eri1 = np.random.random((nmo,nmo,nmo,nmo)) + np.random.random((nmo,nmo,nmo,nmo))*1j variable
1088 eri1 = eri1.transpose(0,2,1,3) variable
1089 eri1 = eri1 + eri1.transpose(1,0,3,2).conj() variable
1090 eri1 = eri1 + eri1.transpose(2,3,0,1) variable
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| H A D | rccsd.py | 408 eri1 = np.zeros([nao*2]*4, dtype=np.complex128) variable
411 eri1 = eri1.transpose(0,2,1,3) - eri1.transpose(0,2,3,1) variable
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| /dports/science/py-pyscf/pyscf-2.0.1/examples/gto/ |
| H A D | 20-ao_integrals.py | 91 eri1 = numpy.empty((3,tot_bra,nao,nao,nao)) variable
111 eri1 = mol.intor('int2e_ip1_sph', shls_slice=(bas_start, bas_end, variable
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/tdscf/ |
| H A D | rhf_slow.py | 150 eri1 = PhysERI variable in TDRHF
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/df/ |
| H A D | aft_ao2mo.py | 433 eri1 = with_df.ao2mo(mo, kpts) variable
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| H A D | df_ao2mo.py | 350 eri1 = with_df.ao2mo(mo, kpts) variable
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| H A D | fft_ao2mo.py | 479 eri1 = with_df.ao2mo(mo, kpts) variable
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/ao2mo/ |
| H A D | outcore.py | 821 eri1 = numpy.array(feri['eri_mo']).reshape(n,n,n,n) variable
822 eri1 = addons.restore(4, eri1, n) variable
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| H A D | r_outcore.py | 358 eri1 = numpy.array(feri['eri_mo']).reshape((nmo,)*4) variable
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| /dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/Depictor/ |
| H A D | EmbeddedFrag.cpp | 878 INT_EATOM_MAP_CI eri1, eri2; in findCommonAtoms() local
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